From chemistry-request@ccl.net Mon Mar 20 17:19:13 1995 Date: Mon, 20 Mar 95 13:23:28 -0600 From: tripos!nova!vandyke@uustar.starnet.net (Chris Van Dyke) To: CHEMISTRY@ccl.net Subject: Tripos 1995 course schedule Tripos, Inc., announces its course schedule for the remainder of 1995. These courses are application-based and are designed to achieve specific research results through use of Tripos software. For more information, please contact Tripos at (800) 323-2960 or send E-mail to chris@tripos.com. Training Sites ============== CA: Mountain View MO: St. Louis NC: Research Triangle Park NJ: Parsippany Course schedule =============== Introductory Molecular Modeling CA July 25-26 NC April 25-26 NJ August 8-9 Biopolymer Modeling Techniques CA July 27-28 NC April 27-28 NJ August 10-11 NMR Data Processing and Analysis MO May 9-11 MO September 26-28 Innovative Solutions for Compound Discovery CA December 5-6 MO May 22-23 NC November 7-8 Molecular Diversity Manager CA December 7-8 MO May 22-23 NC November 9-10 Course Descriptions =================== Introductory Molecular Modeling (2 days) -- This course covers molecular visualization techniques and conformational analysis. Users will gain hands-on experience building molecules, determining realistic molecular geometry, comparing molecular structures, calculating atomic charges, and displaying molecular surfaces and properties. Molecular flexibility will be explored using systematic and stochastic search methods, as well as molecular dynamics. An introduction will be given to various modeling methods and their applicability to different situations. -- Participants in this course need no prior experience with Sybyl. Biopolymer Modeling Techniques (2 days) -- This course covers biopolymer visualization techniques as well as energy-based and knowledge-based methods of biopolymer modeling. Users will learn to construct biological macromolecules and enhance their graphical depiction. Techniques will be explored to study ligand-receptor and protein-solvent interactions, as well as protein conformations and motion. Effects of site-point mutations will be studied. Finally, participants will gain experience in deriving the tertiary structure of proteins from their primary structures. -- Participants in this course need no prior experience with Sybyl. NMR Data Processing and Analysis (3 days) -- This course covers processing and analysis of NMR Spectra, and structural refinement from NMR data. Users will learn to transform FID to spectra and identify informational peaks. Users will also gain experience in assigning atoms to peaks in NMR spectra. Finally, users will learn to determine interatomic distance constraints from volumes of peaks in NMR spectra and generate molecular conformations based on these distance constraints. -- Participants in this course need no prior experience with Sybyl. Innovative Solutions for Compound Design (2 days) -- This course covers pharmacophore model development and lead compound generation. Users will gain hands-on experience in determining a pharmacophore, in the absence of detailed information about essential binding groups. In addition, regions surrounding a series of biologically active molecules where steric or electrostatic interactions play a significant role in activity will be elucidated. Database searching strategies and de novo compound design tools will be used to generate lead compounds. -- Participants in this course should have experience in the topics covered in the Introductory Molecular Modeling course. Molecular Diversity Manager (2 days) -- This course covers the analysis of mass screening data and structures, and statistical analysis. Course participants will learn methods of accessing and analyzing structural data in chemical information systems. Users will gain experience in building and managing combinatorial libraries, through reactant- or product-based entries. Users will also learn to select sets of compounds from these libraries based on molecular diversity or similarity. Rational selection criteria will be explored, as well as tools for making selections based on these criteria. -- Participants in this course should have experience in the topics covered in the Introductory Molecular Modeling course. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mmadrid@gardel.psc.edu Mon Jan 30 12:04:43 1995 From: "Marcela Madrid" Date: Mon, 30 Jan 1995 12:04:31 -0500 To: chemistry@ccl.net Subject: 95.07.25 NMR structure determination at PSC STRUCTURE DETERMINATION FROM NMR Pittsburgh Supercomputing Center June 25-28, 1995 Pittsburgh Supercomputing Center (PSC) is offering biomedical researchers a "Structure Determination From NMR" Workshop. The objective is to introduce participants to the different techniques for the elucidation of solution structures of biological macromolecules from nuclear magnetic resonance data. The workshop is free to academic participants. The worskhop will consist of lectures and extensive hands-on sessions. The programs AMBER, Mardigras and MidasPlus will be discussed. Hands-on sessions will be emphasized. Participants will be able to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. Workshop leaders are: Dr. David Case, The Scripps Research Institute; and Drs Thomas James, Julie Newdoll and Uli Schmitz, University of California, San Francisco. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for researchers affilated with U.S. academic institutions are supported by this grant. Enrollment is limited to 20. An application form is included. Deadline for applications is: April 28, 1995. * * * * * * * * * * PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE STRUCTURE DETERMINATION USING NMR June 25-28, 1995 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by APRIL 28, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][[][] From COYY@UNB.CA Tue Feb 21 09:07:38 1995 Date: Tue, 21 Feb 95 10:05:55 -0400 From: COREY To: Subject: 95.08.06 Canadian Symposium on Theoretical Chemistry 12th Canadian Symposium on Theoretical Chemistry 12ieme Symposium Canadien sur la Chimie Theorique Fredericton, 6-11 August 1995 Co-chairmen: William J. Meath and Ajit J. Thakkar The 12th Canadian Symposium on Theoretical Chemistry will be held August 6-11, 1995 at the Wu Conference Centre, University of New Brunswick, Fredericton, NB, under the co-chairmanship of William J. Meath (University of Western Ontario) and Ajit J. Thakkar (University of New Brunswick). The program will include invited papers and contributed posters in all areas of theoretical chemistry. The topics selected for emphasis are: * Structure, properties and dynamics of weakly interacting systems * Condensed phases from clusters to solids and from dynamics to bulk properties * Laser-molecule interactions: dynamics to spectroscopy * Kinetics and reaction dynamics * Molecular properties * Surfaces and interfaces * Materials design * Computer simulation and statistical mechanics * Quantum chemistry: methods and applications * Novel computational and mathematical techniques * Biochemical systems Invited Speakers Invited Speakers Session chairs J.M. Andre (Belgium) J.N. Murrell (England) R.J. Boyd A.D. Bandrauk (Canada) J. Oddershede (Denmark) T. Carrington, Jr. R.J. Bartlett (U.S.A.) S.D. Peyerimhoff (Germany) R.S. Dumont D.M. Bishop (Canada) P. Pyykko (Finland) I.P. Hamilton P. Botschwina (Germany) H.A. Rabitz (U.S.A.) W.G. Laidlaw P.W. Brumer (Canada) M.A. Ratner (U.S.A.) T.T. Nguyen-Dang D. Ceperley (U.S.A.) A. Rauk (Canada) J. Paldus E.R. Davidson (U.S.A.) S.A. Rice (U.S.A.) G.N. Patey C.E. Dykstra (U.S.A.) D.R. Salahub (Canada) R.A. Poirier J.T. Hynes (U.S.A.) P. Saxe (U.S.A.) S.M. Rothstein B. Jeziorski (Poland) H.A. Scheraga (U.S.A.) B.C. Sanctuary W.L. Jorgensen (U.S.A.) K.C. Showalter (U.S.A.) V.H. Smith, Jr. R.E. Kapral (Canada) J. Simons (U.S.A.) S.G. Whittington H.J. Kreuzer (Canada) D.W. Sumners (U.S.A.) J.S. Wright R.J. LeRoy (Canada) D.G. Truhlar (U.S.A.) M.C. Zerner W. Meyer (Germany) D.M. Wardlaw (Canada) T. Ziegler P.G. Mezey (Canada) K.B. Whaley (U.S.A.) W.H. Miller (U.S.A.) W. Yang (U.S.A.) D.J. Moore (Switzerland) Contributed papers are welcome in all areas of theoretical chemistry. All contributed papers will be given in poster format. For registration forms, contact the Conference Secretary, 12th CSTC, Department of Chemistry, University of New Brunswick, Fredericton, NB E3B 6E2, Canada. Fax: 506-453-4981. Internet: coyy@unb.ca [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][[][] From PEARLMAN@VAX.PHR.UTEXAS.EDU Wed Feb 1 18:32:58 1995 Date: Wed, 1 Feb 1995 17:32:54 -0600 (CST) From: PEARLMAN@VAX.PHR.UTEXAS.EDU Subject: 95.08.06 Gordon Research Conference on QSARs To: CHEMISTRY@ccl.net Greetings! I am writing to encourage (and facilitate) your participation in the 1995 Gordon Research Conference on Quantitative Structure-Activity Relationships which will be held in Tilton, New Hampshire (USA) between the evening of Sunday, August 6th and noon on Friday, August 11th. I have appended an abbreviated indication of the stimulating program which was organized by our Vice-Chairman, Dr. Herschel Weintraub. A more complete listing and a copy of the GRC Application Form will be published in the first February issue of _Science_. This year, for the first time, the GRC is also accepting Applications via e-mail. For your convenience, I have also appended a copy of the electronic version of the GRC Application Form. If you wish to apply via e-mail, please send a *neatly excised* copy of the appended form to: sandie@grcmail.grc.uri.edu (NOT TO ME!). Please note that both the Application Form and the abbreviated Program indicate that poster presentations by GRC attendees are encouraged. If you wish to present a poster, please be CERTAIN to append an abstract to your Application Form. Your abstract will be posted on the (4 ft by 8 ft, vertically oriented) poster-board which will be reserved in your name. This year, the standard "Fixed Fee" is $510 which includes not only the Conference registration but room (double-occupancy) and board as well. Chartered bus transportation between Boston's Logan Airport and the Conference site will be available for approximately $35 (round trip). I look forward to greeting old friends and making new friends in Tilton this summer. I hope to see you there. Sincerely, Bob Pearlman QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS (QSAR) Tilton School Tilton, NH 6 August - 11 August R. S. Pearlman, Chairman H. J. R. Weintraub, Vice-Chairman (and Program Organizer) Monday, August 7, 1994 -------------------------------------------------------------- Morning: Combinatorial Chemistry, Diversity & 3D Databases Session Chair: Y. Martin Speakers: M. Ross, J. Blaney, P. Johnson -------------------------------------------------------------- Afternoon: Combinatorial Chemistry, Diversity & 3D Databases Poster Session Chair: O. Raevsky -------------------------------------------------------------- Evening: Combinatorial Chemistry, Diversity & 3D Databases Session Chair: S. Barcza Speakers: O. Guner, D. Patterson -------------------------------------------------------------- Tuesday, August 8, 1994 -------------------------------------------------------------- Morning: Recent Applications of Traditional QSAR Session Chair: G. Famini Speakers: M. Abraham, M. Charton, P. Magee -------------------------------------------------------------- Afternoon: General Poster Session Poster Session Chair: P. Seybold -------------------------------------------------------------- Evening: Toxicity Prediction Session Chair: S. DeVito Speakers: J. Dearden, V. Gombar -------------------------------------------------------------- Wednesday, August 9, 1994 -------------------------------------------------------------- Morning: Successful Applications in Structure-Based Design Session Chair: G. Marshall Speakers: H. Moereels, K. Holloway, R. Wade -------------------------------------------------------------- Afternoon: QSAR Techniques for Structure-Based Design Poster Session Chair: C. Selassie -------------------------------------------------------------- Evening: Successful Applications in Structure-Based Design Session Chair: A. Hagler Speakers: T. Oprea, P. Goodford -------------------------------------------------------------- Thursday, August 10, 1994 -------------------------------------------------------------- Morning: Variable Selection Session Chair: S. Clementi Speakers: H. Kubinyi, J. Frazer, B. Bush -------------------------------------------------------------- Afternoon: General Poster Session Poster Session Chair: L. Hall -------------------------------------------------------------- Evening: "Nuts and Bolts" Session on the Use of Techniques Session Chair: L. Balbes Group Discussion -------------------------------------------------------------- Friday, August 11, 1994 -------------------------------------------------------------- Morning: New Technologies Session Chair: J. Wikel Speakers: G. Kellogg, D. Rogers, G. Maggiora ********* ===================== GRC Application Form ========================= >Please e-mail this application to: sandie@grcmail.grc.uri.edu > >Applications are required of all individuals participating in a Conference. >This applies to the Chair, Co-Chairs, Vice Chair, Discussion Leaders, >Speakers, Poster Presenters, and Conferees. > >DEADLINE FOR RECEIPT OF APPLICATIONS IS 6 WEEKS PRIOR TO THE CONFERENCE >----------------------------------------------------------------------- >CONFERENCE LOCATION: Tilton School, Tilton, NH >CONFERENCE NAME: Quantitative Structure-Activity Relationships (QSARs) >CONFERENCE DATE: August 6 - 11 > >NAME: >ORGANIZATION: >BUSINESS ADDRESS: >CITY: >STATE: >COUNTRY: >ZIP CODE: >PHONE: >FAX: >E-MAIL: >----------------------------------------------------------------------- >ACCOMMODATIONS FOR APPLICANT:___ > GUEST(S):___ > CHILDREN:___ >----------------------------------------------------------------------- >I work in ACADEMIC INSTITUTION:___ If predominantly undergraduate, >please check here:___ > GOVERNMENT AGENCY:___ > INDUSTRIAL CORPORATION:___ >----------------------------------------------------------------------- >Please check: CHAIR:___ > VICE CHAIR:___ > DISCUSSION LEADER:___ > SPEAKER:___ > POSTER PRESENTER:___ > ATTENDEE:___ >----------------------------------------------------------------------- >Previous conferences attended > NONE:___ > 1-5:___ > 6-10:___ > 10+:___ >----------------------------------------------------------------------- >Your Position? GRADUATE STUDENT:___ > POSTDOC:___ > RESEARCH SCIENTIST:___ > PROFESSOR:___ > RESEARCH DIRECTOR:___ > PROGRAM MANAGER:___ > OTHER:___ >----------------------------------------------------------------------- >Are you personally involved in research activities in the subject area of >the conference? (Y/N):___ > >How many papers have you published during the past three years in the >subject area of the conference?:___ >----------------------------------------------------------------------- >You are invited to submit an abstract for a poster presentation at the >Conference. Many Chairs find abstracts very useful in making decisions >concerning admissions to their Conferences. Applications are referred to >the Conference Chair in accordance with the established regulations. >Following the Chair's acceptance, the registration card will be sent to >you. Please complete and return it immediately with payment of FIXED FEE. >----------------------------------------------------------------------- >GORDON RESEARCH CONFERENCES ADMITS SCIENTIFICALLY-QUALIFIED CONFEREES OF >ALL SEX, RACE, RELIGION, AGE, COLOR, AND NATIONAL ORIGIN. >----------------------------------------------------------------------- >Indicate your particular activities which justify favorable consideration >of you as a participant in and contributor to this Conference. (Not >required of speakers and session chairs.) > > > > > > > > >----------------------------------------------------------------------- >The recording of lectures by tapes, etc. and the photography of slide >material are prohibited. Printed reference to Gordon Research Conference >papers and discussion is not permittted. Authors are requested to omit >references to the Conferences in any publication. Guests are not permitted >to attend the conference lectures and discussion sessions. > >Each member of the Conference agrees to these regulations when registration >is accepted. ************* Remember, return your application to the GRC --- NOT TO ME! Hope to see you in August. --- Bob Pearlman [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon May 1 20:53:39 1995 Date: Mon, 01 May 1995 16:59:41 -0700 (PDT) From: d3e129@cagle.pnl.gov (Ricky A. Kendall) Subject: 95.08.13 High Performance Computational Chemistry Workshop To: jkl@ccl.net High Performance Computational Chemistry Workshop *************************** Final Announcement ****************************** August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Pacific Northwest Laboratory, The National Institutes of Health, and the National Energy Research Supercomputer Center are sponsoring a High Performance Computational Chemistry Workshop in early August 1995. The workshop will be a forum for computational chemistry researchers to present and discuss their current research efforts, algorithms and scientific applications that target high performance parallel supercomputers. The goals of the workshop are to present state-of-the-art developments and applications on parallel supercomputers and to stimulate research efforts and funding in this area. Each of the workshop sessions will comprise invited and contributed talks. Session topics include: HF, DFT, ab initio correlated methods, numerical methods, MD, etc. Speakers that have accepted this invitation include, Prof. E. Clementi, Prof. W. Goddard, Prof. R. Kalia, and Dr. M. F. Guest. A more detailed speaker list will be provided prior to the meeting. URL: http://www.emsl.pnl.gov:2080/docs/tms/workshop_95/workshop.html Confirmed Speakers: T. Arias, MIT (tentative) P. Bagus, National Science Foundation J. Carpenter, Cray Research Inc. M. Causa, University of Torino E. Clementi, University of Strasbourg, France R. Friesner, Columbia J. Gao, SUNY, Buffalo W. A. Goddard, California Institute of Technology M. F. Guest, EPSRC, Daresbury Laboratory, England M. Head-Gordon, University of California, Berkeley B. Johnson, Q-Chem, Inc. R. Kalia, Lousiana State University T. Kitchens, MICS, Department of Energy P. Kollman, University of California, San Francisco H. P. Luthi, ETH, Zurich L. Mitas, NCSA J. Nichols, Pacific Northwest Laboratory I. Nielsen, Sandia National Laboratory, California R. Pastor, NIH C. Post, Purdue University W. Reinhardt, (tentative) J. Rice, IBM Almaden B. Roux, University of Montreal D. Salahub, University of Montreal R. Shepard, Arnonne National Laboratory (tentative) A. St. Amant, University of Ottawa M A. Thompson, Pacific Northwest Laboratory T. Truong, University of Utah S. Wierschke Department of Defense (tentative) M. Wrinn, Biosym Inc, Sponsors: Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, Washington Laboratory of Structural Biology Division of Computer Research and Technology (DCRT) National Institutes of Health Bethesda, Maryland National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, California Contact Persons: Dr. Ricky A. Kendall MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2602 Email: ra_kendall@pnl.gov Dr. Robert J. Harrison MSIN K1-90 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-375-2037 Email: rj_harrison@pnl.gov Dr. Jeffrey A. Nichols MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4569 Email: ja_nichols@pnl.gov Dr. Bernard R. Brooks NIH/DCRT, LSB Bldg. 12A, Rm 2007 9000 Rockville Pike Bethesda, MD 20892 email: brbrooks@helix.nih.gov Ms. Tammy S. Welcome L-561 National Energy Research Supercomputer Center Lawrence Livermore National Laboratory Livermore, CA 94550 Email: tsw@nersc.gov Conference Administrator: Rebecca R. Wattenburger MSIN K1-96 Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory Richland, WA 99352-0999 FAX: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Organizing Committee: Advisory Committee: Bernard R. Brooks, NIH Thom H. Dunning, Jr. Robert A. Eades, PNL Ray A. Bair Robert J. Harrison, PNL David A. Dixon Ricky A. Kendall, PNL Michel Dupuis Jeffrey A. Nichols, PNL Bruce C. Garrett C. William McCurdy, NERSC Martyn F. Guest Rebecca R. Wattenburger, PNL -------------------------------------------------------------------------------- HPCC Workshop Registration Form & Payment Due by July 15, 1995 Please print or type: Full Name: _____________________ __________ ___________________ First Middle Last Business Address:_______________________________________________________________ ________________________________________________________________________________ City:___________________________________ State:______________ Zip:_____________ Country:________________________________ Daytime Phone: ( )_________________ FAX: ( )___________________________ Email Address:__________________________________________________________________ REGISTRATION FEE: $100.00 (Please make checks payable to PNL) After July 15 and space available: $200.00 Making Presentation: (Yes/No) _________ Title of Poster Presentation:___________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Arrival Date: _________________ Departure Date: _________________ By July 15 please complete this form and mail, email, or Fax to: HPCC Workshop R. R. Wattenburger Environmental Molecular Sciences Laboratory Pacific Northwest Laboratory PO Box 999 MSIN K1-96 Richland, WA 99352-0999 Fax: 509-375-6631 Phone: 509-372-4681 Email: rr_wattenburger@pnl.gov Abstracts: Camera Ready Abstracts are due July 7th, 1995 at the above address. The abstracts should be one or two pages that clearly describe the presentation and the presenting author's name should be underlined. ----------------------------------------------------------------------------------------- Hotel Reservation Form: Due by July 15, 1995 High Performance Computational Chemistry Workshop August 13-16, 1995 Pleasanton Hilton 7050 Johnson Drive Pleasanton, CA 94588 Phone: (510) 463-8000 Fax: (510) 463-3801 Room reservations must be made directly with the Tutorial Hotel. The Hotel is approximately 7 miles from LLNL. Please submit this form when making your room reservations. To receive the special rate of $74.52 (including local taxes) reservations must be made by July 15, 1995. Reservations made after this date will be based upon availability only. This rate includes complimentary guest parking and access to the Health Club. The rate is for single or double occupancy. Shuttle service from airport to hotel is available for a fee by calling San Ramon Valley Airporter Express at (510) 484-4044 OR Executive Class Transportation at (510) 866-6611. Check in time is 3:00PM Check out is 12:00 Noon Reservations must be accompanied by a check for one nights deposit or credit card number. Type of card: Visa ______ MC ______ Am Ex ______ Exp Date: ____________________ Number: ___________________________________________ Name on card: ________________________________________ Arrival Date: ________________________________________ Departure Date: ________________________________________ Special Requirements: __________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ Smoking: __________ Non: __________ Other:__________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ ________________________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu Apr 6 16:05:55 1995 From: "Goodin, Bill" To: jkl@ccl.net Cc: "Goodin, Bill" Subject: 95.08.14 UCLA short course on "Computational Chemistry for Materials and Drug Design" Date: Thu, 06 Apr 95 12:19:00 PDT On August 14-17, 1995, UCLA Extension will present the short course, "Computational Chemistry for Materials and Drug Design", on the UCLA campus in Los Angeles. The instructors are Richard Judson, PhD, Senior Member of the Technical Staff, Sandia National Laboratories; Tony Hopfinger, PhD, Professor, Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago; and Michael Colvin, PhD, Senior Member of the Technical Staff, Sandia National Laboratories. This course provides a broad introduction to computational molecular modeling. A variety of methods are discussed which range from statistical methods based on experimental data to high-level ab initio quantum chemical calculations. The course stresses how different methods can be appropriately applied in a variety of situations. These methods include molecular dynamics, quantum chemistry, and statistical methods such as QSAR (Quantitative Structure Activity Relationships). Lectures also introduce homology-based protein modeling and general-purpose optimization methods used across a range of computational chemistry methods. The course combines descriptions of methods with applications to specific areas, including predictions of physical properties of molecules (solubilities, conformations, pKa, diffusion coefficients, etc.), predictions of binding properties of drugs (binding geometries and energetics), and statistical prediction of various properties from experimental data. Methods are illustrated with case studies, and the course also addresses the use of available commercial modeling software both in lectures and hands-on sessions. Specific topics include: Molecular Modeling, Computer Lab Session, Quantum Chemistry, Case Study, Continuum Solvent Models, Case Study, Polarizable Treatment of Metals, Computer Lab Session, Quantitative Structure Activity Relationship (QSAR), Molecular Diversity and Computer -Assisted Molecular Design, Case Study, Computer Lab Session, Applications of Computational Methods to Polymeric Materials Design, Commonly Used Optimization Methods in Chemical Calculations, Protein Homology Modeling, and Commercially Available Modeling Software. For additional information and a complete course description, please contact Marcus Hennessy at: (310) 825-1047 (310) 206-2815 fax mhenness@unex.ucla.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mmadrid@gardel.psc.edu Mon Jan 30 10:52:19 1995 From: "Marcela Madrid" Date: Mon, 30 Jan 1995 10:52:01 -0500 To: chemistry@ccl.net Subject: 95.08.16 Molecular Mechanics and Dynamics Workshop "METHODS OF MOLECULAR MECHANICS AND DYNAMICS OF BIOPOLYMERS" WORKSHOP MOLECULAR MECHANICS AND DYNAMICS WORKSHOP Pittsburgh Supercomputing Center August 16-19, 1995 The Pittsburgh Supercomputing Center (PSC) is hosting a workshop on "Methods of Molecular Mechanics and Dynamics of Biopolymers," August 16-19, 1995. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in molecular mechanics. Practical experience on our supercomputers will be gained in the application to: (1) the theory and practice of molecular mechanics and dynamics; (2) the development and refinement of molecular mechanics force fields; (3) the problem of conformation mapping and analysis of polypeptide structures, including the refinement of structure from measured NMR data; and (4) computation of interaction energies and free energies for protein-drug interactions and conformational thermodynamics. Workshop leaders are Dr. Charles L. Brooks III, The Scripps Research Institute and Dr. Alexander D. MacKerell Jr., University of Maryland at Baltimore. The worskhop will consist of lectures and extensive hands-on sessions. General aspects of molecular mechanics software will be discussed and a number of packages will are available for use at the PSC. However, the programs CHARMM and QUANTA will be utilized most extensively in demonstrations. Hands-on sessions will be emphasized. Participants will be able to work on the examples provided or on their own experimental data. No prior supercomputing experience is necessary. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for researchers affilated with U.S. academic institutions are supported by this grant. Enrollment is limited to 20. An application form is included. Deadline for applications is: June 22, 1995. Please direct inquires or send the following application form to blankens@psc.edu. * * * * * * * * * * PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE ************************************** August 16-19, 1995 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by June 22, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Aug 4 18:04:21 1995 From: "Shashi Rao" Date: Fri, 4 Aug 1995 16:34:38 -0500 To: CHEMISTRY@ccl.net Subject: 95.08.18 Chicago computational chemistry club seminar August 4, 1995 Chicago Computational Chemistry Club (CCCC) Dear CCCC participant, The next seminar talk under the CCCC auspicies will be held on Friday, the 18th August, 1995 at Searle R & D facilities, as outlined below. Speaker : Professor Terry P. Lybrand University of Washington Molecular Bioengineering Program Title : Strategies and Techniques for Membrane Protein Modeling Venue : Searle Research and Development, Conf. Rm. A-3B&C, 4901 Searle Parkway, Skokie IL 60077. Date : AUGUST 18, 1995. Pizza and soft drinks will be served from 6:30 - 7:30. Participants in the 210th National ACS meeting who happen to be in Chicago on the 18th August, are most welcome to attend the seminar. Please give us a call or e-mail, if you can make it (shashi rao :708-982-4545, e-mail : rao@ddix4.monsanto.com ; Charles Hutchins : hutchinsc@randb.abbott.com (708)-937-4971). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ================================================================ The Chicago Computational Chemistry Club Presents Professor Terry P. Lybrand University of Washington Molecular Bioengineering Program "Strategies and Techniques for Membrane Protein Modeling" Friday, the 18th August, 1995 at 7:30 p.m. Abstract: ======== Integral membrane receptor proteins frequently mediate signal transduction across cell membranes in both bacteria and higher organisms. As these receptors often play a key role in regulation of important physiologic processes, they can be attractive drug therapy targers. Detailed understanding of the three-dimensional structures of these receptor proteins would undoubtedly contribute greatly to a general understanding of the molecular mechanisms of signal transduction and facilitate structure-based drug design efforts, but formidable technical challenges prohibit the routine determination of high resolution structures for most membrane proteins at present. In favorable cases, molecular modeling studies can be coupled with appropriate biophysical experiments to generate plausible 3D models for some membrane receptor proteins. Projects to generate 3D structures for several bacterial and mammalian membrane receptor proteins will be presented, and some modeling techniques and experimental biophysical methods that have proven most useful in these exercises will be discussed. Directions : =========== To get to Searle, exit on Dempster (East) from I-94 (Edens expressway). Turn right (South) on Skokie Blvd (Rt. 41). After crossing the signal light at Main street, turn right (West) into Searle parkway. The visitor parking lot is on the north side of the road after crossing two railroad tracks. Enter the building at the East end and check with the security guard house. As earlier, one of us will lead the way to the seminar room. For any questions on the directions, please call shashi rao @ 708-982-4545. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Sat Jun 10 07:12:39 1995 Date: Sat, 10 Jun 1995 12:55:28 +0200 (GMT+0200) From: Craig Taverner To: chemistry@ccl.net Subject: 95.08.20 Small-molecules South Africa Date = 20-25 August 1995 There is an interesting conference coming up soon in South Africa, with the venue in the magnificent Kruger National Park, so you'd better hurry. *************************************************************************** * * * Small-molecules Indaba * * * *************************************************************************** An international workshop organized by the South African Crystallographic Society in collaboration with the Small Molecules Commission of the International Union of Crystallography. (Indaba is an African term to describe a meeting to analyze a difficult problem from all angles) Fundamental Principles of Molecular Modeling -------------------------------------------- Small-molecule crystallography and molecular mechanics are the appropriate techniques for the study of molecular shapes, whereas electron-density and quantum-mechanical modeling provide the link with material properties. This is not an historical accident, but a dictum of basic theory. Molecules, as entities with both classical and non-classical character, exist at the quantum limit. The workshop is aimed at discourse around this very subtle issue, in an effort to analyze questions related to the reality of molecules, an understanding of their electronic properties, and the effects of a chemical or crystal environment. The main theme of the workshop will be the relationship between experimental observations and theoretical interpretation. Hands-on demonstration of important molecular modeling and graphics packages and on-line use of the Cambridge Structural Database will be a special feature. Topics ------ Each of the invited lecturers will address a different aspect around the theme of molecular modeling, starting with a critical overview of the assumptions common amongst structural chemists. Closely related to this is the question of available structural information and how it provides a basis for molecular modeling. The central question is how the concept of molecular shape, familiar from crystal studies, relates to other states of aggregation, and to isolated molecules. The adequacy of chemical bonding and electron models, the modeling of spectroscopic properties, packing phenomena and the effect of the environment will be discussed. Invited Lecturers ----------------- F H Allen, Cambridge Crystallographic Data Centre, United Kingdom: Knowledge Acquisition from Crystallographic Data: Applications in Structural Chemistry, Crystal Engineering and Rational Drug Design. A Amann, ETH, Switzerland: Spectroscopy of Single Molecules: A Challenge to the Formalism of Quantum Mechanics. I Bernal, University of Houston, United States of America: Models of Packing Phenomena observed in Enantiomorphic Crystals obtained by Conglomerate Crystallization. J C A Boeyens, University of the Witwatersrand, South Africa: Effect of the Environment on Chemical Interaction. P Comba, University of Heidelberg, Germany: Modeling of Structural and Spectroscopic Properties of Transition-metal Compounds. G Gilli, University of Ferrara, Italy: Hydrogen-bonding models: Their Relevance to Molecular Modeling. T Koritsanszky, Free University of Berlin, Germany: Electronic Molecular Properties from X-ray Diffraction Data. J F Ogilvie, Academia Sinica, Taiwan: New Models in Chemical Bonding: Extramechanical Effects and Molecular Properties. E Osawa, Toyohashi University of Technology, Japan: Prediction of Conformational Preference of Large Congested Molecules. B T Sutcliffe, University of York, United Kingdom: Molecular Shape. Venue ----- The Conference will be held in one of the most famous national parks in the world and the oldest one in Africa, the Kruger National Park. One of the Park's main objectives is to maintain the ecosystem in its natural state and to offer the visitor an unrivaled experience of African wildlife. While offering excellent accommodation facilities, the Park has retained a genuine African atmosphere - to the delight of the scores of visitors to the New South Africa. The Climate is subtropical, with days normally sunny, warm and clear. During August, just before the onset of the warm African summer, the temperatures are moderate and pleasant. In this regard the South African author and nature lover, C Louis Leipoldt, wrote: "The ideal time to visit the Bushveld is in winter, from May to November. Then the climate is charmingly even: its mornings, when the sun tinges the tops of the bush, are delightfully crisp and cool; its noon is pleasantly but not relaxingly warm; its afternoons and evenings, stained by an all-too-brief afterglow with amazingly vivid colouring, are as mild and beautiful as a summer's night in Europe". Excursions into the Park will give visitors the opportunity to view the unparalleled diversity of wildlife, including antelope, buffalo, elephant, lion, leopard, cheetah, wild dog, hyena, jackal, black and white rhinoceros, an exceptional variety of bird species and numerous other wild creatures. Skukuza is the Kruger Park's main camp. Dress code: Casual. -------------------------------------------------------------------------- If you would like to register for the Small-molecules Indaba via the WWW, please fill in our on-line registration form using your favourite web browser ("http://hobbes.gh.wits.ac.za/reg-indaba.html"). Another option is to get our text based faxable version of the registration form at ftp://hobbes.gh.wits.ac.za/pub/reg-indaba.txt (an anonymous ftp site -> user="ftp", password = your email address) For further information contact: e-mail: Prof. Jan Boeyens jan@hobbes.gh.wits.ac.za s-mail: Prof. Jan Boeyens Small Molecules Indaba Chemistry Department Private Bag 3 Wits University WITS 2050 South Africa [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu Aug 3 13:27:48 1995 Date: Thu, 3 Aug 1995 13:27:46 -0400 From: GUENTER GRETHE Subject: 95.08.20 ACS Chicago CINF program To: ccl@ccl.net With an excellent program awaiting us in Chicago, can the next ACS meeting be far away? For the Spring meeting in New Orleans the CINF division has scheduled the following symposia: Neural Networks in Chemistry AI-Based ("Smart") Techniques for End-User Searching Chemical Information Handling for Combinatorial Libraries Managing Information in Databases of Three-Dimensional Structures Information Needs of Regulated Chemical Research Utilization of Information in Databass of Biologically Active Compounds In addition to scheduling these topic-oriented symposia the division would also like to invite its members to showcase the diverse and interesting field of chemical information in the technology age by presenting papers in general oral or poster sessions. Abstracts for New Orleans are due November 15th. Any inquiries or request for ACS abstract forms should be sent to: Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro CA 94577 voice: 510-895-1313 fax: 510-614-3652 e-mail:guenter@mdli.com ABSTRACTS, CINF PROGRAM - FALL ACS MEETING IN CHICAGO SUNDAY MORNING, AUGUST 20, 1995 Collaborative Electronic Notebooks - Legal, Regulatory, Social and Technical Issues R. Lysakowski, Presiding 1. 9:00 AM ELECTRONIC LAB NOTEBOOKS: SHOULD WE, CAN WE, WILL WE? Raymond E.Dessy,Virginia Polytechnic Institute & State University, Chemistry Dept. 0212, Blacksburg, VA 24061. Should We?: Let's explore what Electronic Lab Notebooks can do to accelerate the product development cycle and to improve the corporate memory of facts and information. We'll also explore how it can improve the memory of corporate decision making processes, essential in a period when employee turnover is so rapid. Can We?: What technical infrastructures must be in place and well supported if ELNs are to succeed? What software growth areas need to mature? Will We?: For ELNs to succeed there must be a strong ground swell of support and use by the user community, as well as a simultaneous and highly visible commitment from a technically aware senior management. Without these synergistic forces, the work place changes will simply not occur. Conservative, strongly reactionary users will object to the sharing that is implicit in a fully implemented system. WE are the greatest weakness in this exciting new lab tool. The presentation will draw from anonymous examples of success and failure. 2. 9:30 AM BASELINE REQUIREMENTS FOR ACCEPTABILITY, USABILITY, & TECHNOLOGY FOR COLLABORATIVE ELECTRONIC NOTEBOOKS. R. Lysakowski, Optimize Technologies, Sudbury, MA 01776. Collaborative Electronic Laboratory Notebooks (CENBs) are at the intersection of law, technology, business, sociology and regulatory practices. Acceptability means different things to people in these different domains. Group software systems can and has been designed without paying close attention to all of these factors. However in today's business climate, those that fail to take them all into account can die stillborn, never getting a chance to correct inherent mistakes, or whither until they die on the vine because they are never being taken seriously by the market. For few tools have people longed so much, nor participated in so much controversy, much of which is overblown by ignorance of some key fundamentals. Yet, the promises for productivity enhancements and workplace transformation are now being fulfilled. As component technologies and interface standards arrive that permit the required degrees of integration, vendors are building their applications and systems with them, and people are learning to use these new combinations within newly designed work processes. This talk will address the fundamentals, issues of acceptability, details of usability and testing for it, and issues of fit by component technologies and full systems. It will be based on results of major studies of requirements and recent evaluations of technology fit to those requirements. 3. 10:00 AM ADMISSIBILITY AND CREDIBILITY OF ELECTRONIC RECORDS. Richard D. Rochford, Jr. and Lisa Dolak, Nixon, Hargrave, Devans and Doyle, Clinton Square, Box 1051, Rochester, NY 14603. Scientists, quite naturally, often prefer to record research by computer instead of by pen and ink in laboratory notebooks. But are electronic records admissible to prove, for example, the date an invention was reduced to practice? Even if admissible, are electronic records subject to attack that they are less credible than bound paper notebooks, and thus entitled to little weight? This presentation will explore the treatment of electronic records by the federal courts. Potential grounds for attacking the reliability and credibility of electronic records will be illustrated through a brief "mock trial" demonstration. 4. 10:30 AM ESTABLISHING RELIABILITY FOR ELECTRONIC DOCUMENTS - REQUIREMENTS AND STATE OF THE ART IN NOTARY SERVICES. Scott Stornetta, Surety Technologies, Chatham, NJ 07928. The prospect of a world in which all text, audio, picture and video documents are in digital form raises a troublesome question. How can one certify a record unimpeachably, locking it in content and time? This problem was solved by a group of cryptographers at Bellcore in the late '80s. Remarkably, it can be done without keys, without disclosure, and without the need to trust anyone. The technology is now incorporated into Surety's Digital Notary System which solves significant problems relating to electronic records management. The particular needs of the research community and laboratory notebooks for reliable and certifiable electronic documents will be discussed, as will some background and various technical approaches for solving these problems. 5. 11:00 AM TOWARDS A REFERENCE MODEL FOR BUSINESS ACCEPTABLE COMMUNICATION. David Bearman, Archives & Museum Informatics, 5501 Walnut St., Pittsburgh, PA 15232. In order for electronic communications to serve as the basis for laboratory notebooks or documentation of collaboration in socially significant business transactions, they must be trustworthy and available over time. Research on the attributes of electronic evidence at the university of Pittsburgh has led to formulation of "Functional Requirements for Recordkeeping". Further specification of these functional requirements in production rules results in formulation of a metadata encapsulated object which is (by virtue of the presence of this metadata), a record and can serve as evidence. Such metadata encapsulated objects would be viable for the conduct of business and suited to archiving in an efficient fashion. This paper proposes a framework for deriving such a Reference Model and the layers that give it modularity. 6. 11:30 AM UPDATE ON ELECTRONIC SIGNATURES AND RECORDS. Paul Mortise, U. S. Food and Drug Administration, 7520 Standish Place, Rockville, MD 20855. In the August 31, 1994 Federal Register (59 FR 45160), FDA published a Proposed Rule on Electronic Signatures; Electronic Records. The new rule, part 11, would establish the conditions under which FDA will consider electronic records, electronic signatures, and handwritten signatures executed to electronic records to be trustworthy, reliable, and generally equivalent to paper records and handwritten signatures executed on paper. The regulations would apply to all records in electronic form that are created, modified, or maintained pursuant to any records requirements in Chapter I of Title 21 of the Code of Federal Regulations. Intended to promote and accept new technologies while maintaining FDA's enforcement integrity, the rule is part of the Administration's reinventing government effort and, as such, has been put on a fast track toward completion. This presentation will provide the most timely information possible on the project, and will review the provisions of the proposed rule as well as some of the more significant comments made by industry respondents. SUNDAY AFTERNOON, AUGUST 20, 1995, SECTION A Continuation - Electronic Notebooks R. Lysakowski, Presiding 7. 1:30 PM GUNS, MONEY AND GROUPWARE - THE POWER BASE OF A LEARNING R&D ORGANIZATION Sean O'Brien, Advanced Communication Systems, South Hamilton, MA 01982. Organizations throughout time have based their power on competitive advantage. The basis for the competitive advantage has changed over the years, but the old adage, "may the best one win" has meaning to this day. In years past the winning team was often the one with the most money or the biggest guns. Knowledge has emerged as a basis for power today, especially for the R&D- based organization. Depending on your position relative to the Knowledge, you possess either a competitive advantage, or a barrier to entry that may bar your ability to succeed. Knowledge is the fundamental source of power in the R&D Organization. Yet organizations suffer from true amnesia: first they get hit on the head when people leave, then forget all but the most obvious lessons they've learned, and don't preserve the details required to repeat success with ease. Many tools and practices have developed to enable the development and capture of knowledge. A class of tool commonly called "Groupware" can capture both the process knowledge and information generated by that process. The use of "Groupware" is becoming a necessity for an organization whose power is based on Knowledge. Using groupware though requires more than just a purchase of software. A cultural change in the organization needs to take place. The role of knowledge in the organization and how it is shared or not shared takes on a sharp focus. A study of the motivations and requirements for using electronic notebooks, document management, and collaboration systems was undertaken. The goals of the study were to understand what motivational, value, or ethical shifts were required to apply groupware and related technologies to the problem of R&D collaboration across organizations, and the organizational obstacles that must be overcome to bring such systems into routine operation in laboratories. 8. 2:00 PM THE NATIONAL ENVIRONMENTAL MOLECULAR SCIENCES COLLABORATORY Richard T. Kouzes, Pacific Northwest Laboratory, Richland, WA 99352. A Collaboratory is an open meta-laboratory that spans multiple geographical areas with collaborators interacting via electronic means - "working together apart." Collaboratories are designed to enable close ties among scientists in a given research area, to promote collaborations involving scientists in diverse areas, to accelerate the development and dissemination of basic knowledge, and to minimize the time-lag between discovery and application. Pacific Northwest Laboratory (PNL), one of the U.S. Department of Energy's national laboratories, is developing a Collaboratory that will enable more effective environmental molecular sciences research. The testbed for this activity is the instrumentation being developed for the Environmental Molecular Sciences Laboratory (EMSL) at PNL. Creating a Collaboratory entails integrating software and hardware computing tools to produce an environment where multiple geographically separated researches can collaborate on experimental and analysis tasks, data sharing, joint operation of computer and instrument resources, and exchange of personal expertise. The Collaboratory development status will be provided. 9. 2:30 PM USING COLLABORATIVE TECHNOLOGIES FOR SCIENTIFIC RESEARCH - SOME PILOT STUDY EXPERIENCES. A. Scour, Information and Engineering Sciences Department, Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352. In the physical world scientists use a vast arsenal of methods and strategies to amplify the dynamic process of collaboration. Often these techniques go unnoticed by the participants enabling them to focus on problem solving, gaining insight, synthesizing new information, and discovery. Computers and software that can support electronic collaboration between individuals are now emerging and beginning to be used. While functionally capable, they often fall short with respect to the social give-and-take and cognitive factory that are necessary for scientific collaborations to be successful. Today's collaborative technologies often inconveniently divert scientists' attention from the scientific task. Using examples =66rom small pilot studies being performed at Pacific Northwest Laboratories, the talk will address some of the social and cognitive factors that should be enable within the fabric of scientific collaborative systems to provide a collaborative environment that does not interrupt collaborators from doing science. Attention will be given to issues providing concurrent spontaneity of communication and the evolved social practices between collaborators. 10. 3:00 PM MANAGING AND PRESERVING KNOWLEDGE CONTAINED IN DOCUMENTS, E. P. Dion, Mobil Exploration and Producing Technical Center, P.O. Box 650232, Dallas, TX 7565. Knowledge has historically been preserved and managed through paper documents. While computers were initially used only to automate their creation, the recent phenomenon of networked computing demands the use of electronic rather than paper based documentation. This presents new challenges in properly preserving document based knowledge in the exact form intended by the author. The fundamental limitation of using computer based tool for knowledge management is their inability to identically display compound documents across diverse computing platforms. To fully support network knowledge exchange, documents must be viewable as originally created including layout, fonts, and graphics of any size or complexity. The emergence of portable document (represented by such product as: Acrobat, Common Ground, Envoy, Replica) serves as the basis for universal workgroup communication. As such, they augment the search and delivery capabilities of other workgroup tools by presenting identical document views. 11. 3:30 PM THE CHANGING SCIENTIFIC WORK PRODUCT. Howard M. Kanare, Chemical Services,Construction Technology Laboratories, Inc., 5420 Old Orchard Rd, Skokie, IL 60077-1030. Scientific records, especially laboratory notes, are used in different ways by people with different work functions such as research, product development, production, analysis and testing, management, teaching, and consulting. Work specialties, such as environmental, polymer, or inorganic chemistry have much in common in terms of information needs when viewed within work functions. The shift to computer-based laboratory notes should cause scientists and software developers to think of specific needs within work function levels. Is the scientific work product changing fundamentally? Or, are electronic, virtual notebooks and collaborative systems just the latest in a progression of record-keeping tools for scientists? 12. 4:00 PM COLLABORATIVE VIRTUAL WORKSPACES, Peter Spellman, MITRE Corporation, Bedford, MA 01730. As organizations become more geographically and temporally disposed, computer supported collaborative environments (to be differentiated from vertical collaborative applications) become more important as vehicles to support intra-and inter- organizational coordination and collaboration. This talk presents a next generation collaborative Virtual Workspace (under-development at MITRE utilizing current Internet technologies) to support location-transparent, location- independent, multimedia collaborations within contexts provided by a flexible spatial metaphor. SUNDAY AFTERNOON, AUGUST 20, 1995, SECTION B Symposium in Honor of Gerald Vander Stouw G. Grethe, Presiding 13. 2:30 PM THE CAS CHEMICAL REGISTRY SYSTEM: PAST, PRESENT, AND FUTURE. CAS REGISTRY FILE. William Fisanick, Wladyslaw V. Metanomski, Robert E. Stobaugh, Chemical Abstracts Service 2540 Olentangy River Road, P. O. Box 3012, Columbus, OH 43210. The CAS Chemical Registry System is a computer-based system that has been used for the past 30 years to identify uniquely chemical substances on the basis of their molecular structure. The Registry database currently contains representation and related information for over 13 million substances. CAS Registry Numbers are used as substance identifiers in CAS databases as well as in a variety of non-CAS databases, including those of many regulatory agencies. Begun originally to support the indexing of CHEMICAL ABSTRACTS (CA), the Registry System has become a worldwide inventory of chemical substances and has assisted chemists and other scientists around the world in their endeavors. The initial version of the system introduced in 1965, known as Registry I, was limited to fully defined organic substances. Registry II (1968) extended the machine registration to a variety of substance classes such as inorganic compounds, coordination compounds, alloys, and polymers. Registry III (1973) involved major adjustments in the Registry records to make the system more effective in support of CAS indexing operations. In 1989 CAS began a long-term effort to further improve the Registry System. These efforts have been directed at improving the handling of certain substance classes, expanding the search, retrieval and display capabilities, and expanding the scope of Registry coverage. This paper will discuss and illustrate the evolution of the key features of the Registry System. 14. 3:00 PM IDENTIFICATION OF SUBSTANCE NAMES IN CHEMICAL TEXTS Nick M. Kemp and Michael F. Lynch, University of Sheffield, United Kingdom. Much attention has been devoted to translating chemical names into other forms such as molecular formulae (Garfield) and connection tables (Vander Stouw), once they are isolated and recognized as such. Much less attention has been paid to identifying substance names in running text, which becomes an increasing priority as the complexity of substance increases and error-free processing becomes more important. The elaboration of a methodology for identifying substance names in the text of English-Language chemical texts is described, and the process, still at an early stage, is evaluated. 15. 3:30 PM THE DIGITAL INFORMATION EXPLOSION AND ITS IMPACT ON CHEMICAL RESEARCH B. Lawlor, Advanced Research Technologies, 1062 Lancaster Avenue, Suite 18-C, Rosemont, PA 19010. Since the release of the IBM PC in 1981, the Information Industry has undergone major changes, with the single dominant force being the method of access to and delivery of information. As a result, the practice of chemical research has also begun to evolve. Computer literacy among chemical researchers has grown and chemical information has risen to a new level of importance. Indeed, information in digital format can be quickly accessed and delivered worldwide to laboratories, offices, and homes - facilitating the speedy development of practical applications of theoretical concepts. Chemists can now communicate quickly and more efficiently via international networks, fostering collaborative efforts. These positive results of the digital information explosion, along with the current vulnerabilities that could inhibit its full utilization in scientific communication will be discussed. 16. 4:00 PM AN OVERVIEW OF CHEMISTRY RESOURCES ON THE INTERNET. G.D. Wiggins, Chemistry Literacy, Indiana University, Bloomington, IN 47405. The shift on the Internet from access via client software that is primarily text-based (e.g., gopher) to clients that readily handle multimedia (e.g., Mosaic, Cello, Netscape, etc.) is well under way. For chemistry, the shift opens up the possibility to visualize chemical substances via the Internet. Thus, standards are evolving to enable the inclusion of chemical structures in many types of Internet files. Nevertheless, many resources with significant chemical information content, but no graphical components, are found in many places on the Internet. An overview of both types of resources will be presented, with examples. 17. 4:30 PM USE OF MULTIMEDIA IN A HIGH SCHOOL SCIENCE INSTRUCTIONAL PROJECT. Kenneth M. Chapman and Richard A. Love, American Chemical Society, Washington, DC 20036. SciTeKS (Science Technology: Knowledge and Skills) is a hands-on, multidisciplinary instructional project for high school students enrolled in school-to-work programs. The course of study will consist of a series of up to 20 modules focusing on applications of chemistry, biology, and the geological sciences to solve technological problems, thus offering a contextual learning environment. This "in-context" or "need-to-know" method of instruction, providing themes for introducing the science needed to solve problems presented in the modules, offer an engaging and motivational approach for students to learn applied and conceptual science. An integral part of the project design is a multimedia application, which includes the multimedia components of text, graphics, sound, video, hypertext linking, animations, and interactivity. The content of the application incorporates an encyclopedia of core reference information; overview "scene- setting" Quicktime videos of the industrial sites described in the modules; and instructional units that present an interactive learning environment for the students. This presentation will provide an overview of the multimedia application design and the status of work-in-progress on this 3 year NSF-funded project. 18. 5:00 PM AIDS INFORMATION IN THE 90'S: ELECTRONIC DATABASES, BULLETIN BOARDS, AND THE INTERNET. R. Bates, A. Wilson, And M. Vander Kolk, Aspen Systems Corporation, 1600 Research Blvd., Rockville, MD 20850. Acquired Immunodeficiency Syndrome (AIDS), a relatively new disease, has generated a vast amount of information and data about its etiology, epidemiology, prevention, treatment and research. One of the many unique aspects of this disease is the proactive role that Human Immunodeficiency Virus (HIV)-infected people and AIDS patients are playing in the management and control of their illness. One manifestation of this role, a reflection of the electronic environment we live in, is the proliferation of nonprint, nonstandard, nontraditional information products and services targeted at patients, families, activists, and other audiences that are appearing on electronic bulletin boards and on the Internet. This presentation will cover the major categories of HIV/AIDS information resources, their target audiences, and how to find and use these various information resources. MONDAY MORNING, AUGUST 21, 1995, SECTION A Use of Chemical Information in Generating New Compound Leads G. Grethe, Presiding 19. 9:05 AM INFORMATION NEEDS OF A MEDICINAL CHEMIST IN A CHANGING WORLD. A personal view of 25 years of information technology. Hans H. Hausberg, E. Merck, Scientific Information Systems, Frankfurter Strasse 250, 64261 Darmstadt, Germany. Up to the sixties the information technology to fulfill the needs of a medicinal chemist was rather limited. Besides some functionally very restricted batch oriented systems running on an IBM mainframe to store structures and alpha-numerical data the tools to maintain data were filing cards and paper. Starting with synthesis planning systems, programs running on mini computers became available during the seventies to store chemical information. The eighties saw modeling tools to perform high sophisticated QSAR-studies and a growing list of in house databases with various kinds of information. The nineties are dominated by integration technology which brings information directly to the chemists personal desktop computer under one graphical user interface. 20. 9:35 AM USE OF 3D PHARMACOPHORE SEARCHING IN DRUG LEAD DISCOVERY G. W. A. Milne, M. C. Nicklaus, Shaomeng Wang, Lab. of Medicinal Chemistry National Cancer Institute, NIH, Bethesda, MD 20892. The National Cancer Institute's three-dimensional (3D) structural database and sample repository contains over 450,000 compounds which have been tested for anticancer activity. Samples of most of the compounds are available and a 3D database has been created =66rom the 2D structures. This is routinely searched for pharmacophores, defined in terms of the x, y, z coordinates of the pharmacophore atoms. The retrievals from such searches can be tested immediately in the appropriate enzyme assay and the active compounds that are fond are treated as drug leads. In this way, we have identified numerous leads with activity against protein kinase C, HIV protease and HIV integrase. These leads can be refined by selection of low energy conformers and adjustment of physical properties such as solubility to optimize their activity. 21. 9:55 AM BINDING MODES OF NOVEL HIV PROTEASE INHIBITORS BY MOLECULAR MODELING. Shaomeng Wang, M. C. Nicklaus, G. W. A. Milne, Xinjian Yan, William G. Rice, NIH, National Cancer Institute, Lab. of Medicinal Chemistry, Bethesda, MD 20892. Molecular modeling studies of the interactions between HIV protease receptor and high binding affinity inhibitors has enabled us to define the pharmacophores in HIV protease. Searches of the National Cancer Institute's three-dimensional (3D) structural database using the defined pharmacophores has lead to the discovery of several classes of novel, potent, non- peptide HIV protease inhibitors. One of these newly discovered inhibitors (IC50 =3D 1.7uM) was found to be capable of protecting CEM cells against HIV-1 infections at concentrations (EC50 =3D 12uM) well below cytotoxic concentrations (IC50 =3D 53 uM). This compound was also determined to be an HIV integrase inhibitor (IC50 =3D 0.7uM), suggesting that the compound could target several proteins important to viral replication and hence representing a promising lead in the development of anti-HIV agents. Molecular modeling was used to determine the binding modes of these HIV protease inhibitors on the active site, to gain insight into structure-activity relationships and to design new compounds based on these leads. The results of the molecular modeling studies, the 3D pharmacophore searching and the biological evaluations will be discussed. 22. 10:15 AM HIV-1 INTEGRASE INHIBITORS. 3D SEARCHING AND ACTIVE SITE DOCKING. M. C. Nicklaus, Yves Pommier, Abhijit Mazumder, G. W. A. Milne, NIH, National Cancer Institute, Lab. of Medicinal Chemistry, Bethesda, MD 20892. The National Cancer Institute's three-dimensional (3D) structural database was searched for HIV-1 integrase (IN) inhibitors with a putative pharmacophore that was derived from known IN inhibitors. Four of the 23 compounds that were so identified and obtained =66rom the NCI sample repository and tested in an IN assay showed inhibitory activity. They all belong to a class of compounds different from those that we have analyzed previously and that were used to derive the pharmacophore. Exploiting the knowledge gained from these studies and from other previously known IN inhibitors, the 3D structure of the catalytically active core domain of IN, which was recently solved by x-ray crystallography, was used in the next steps of IN inhibitor development. Docking of known inhibitors in the assumed active site provides insight into the binding mechanism and binding energies, and this in turn allows quantitative modeling of the binding of novel compounds to IN in order to develop potent inhibitors of this enzyme, which is crucial to the production of HIV-1. 23. 10:35 AM EXPLOITING DATA FROM COMBINATORIAL SYNTHESIS AND SCREENING. Steven M. Muskal, MDL Information Systems, Inc., 14600 Catalina St., San Leandro, CA 94577. Many companies have used combinatorial chemistry and HTS to substantially reduce the time and cost associated with lead generation and optimization. However, as more compounds are produced/purchased and assayed, more robust methods of learning rules and relationships in this data will be necessary to completely realize return on the organizational investment. Computer simulated neural networks, for example, are quite capable of learning even the most complex rules necessary to predict biological activity, provided a representative set of learning examples is available and an appropriate numerical representation of chemical structure is employed. We will discuss the utility of neural networks in structure-activity learning and describe their utility as "electronic assays'" capable of surveying large molecular populations. Here, once a neural network demonstrates adequate predictive performance for a given structure-activity series, it can be used to "electronically screen" compound databases, prospective libraries, and/or virtual libraries for probably active compounds. We will discuss these and other uses of this methodology from reagent selection to overall library assessment. 24. 11:00 AM 3D PROPERTY BASED PRECURSOR SELECTION FOR COMBINATORIAL LIBRARY CONSTRUCTION. Robert D. Brown, Mark G. Bures, Yvonne C. Martin, Patricia A. Pavlik, Abbott Laboratories, Pharmaceutical Products Division, Abbott Park, IL 60064-3500. A procedure has been developed to select diverse sets of precursors for the construction of combinatorial libraries. A set of precursors is selected to have a given functionality through which each member will react to form part of the target molecule. All compounds with the correct functionality are first selected from the Available Chemicals Directory. A variety of exclusion criteria are then applied to eliminate those with undesirable features. Each candidate precursor is characterized by the distribution of potential pharmacophore points in 3D space. Using clique detection, these compounds are then grouped and a representative set chosen from the cliques. This procedure is designed to ensure that the largest possible range of conformational space will be sampled by a library of structures built from these sets of precursors. 25. 11:25 AM RATIONAL SCREENING SETS: CREATION AND DIVERSITY PROFILING. Paul R. Menard, Richard A. Lewis, and Jonathan S. Mason, Rhone-Poulenc Rorer, Collegeville, PA 19426. Clustering of structural characterizations and partitioning of calculated molecular properties have been used to create chemically diverse subsets of the corporate research compound registry for use in new leads screening, and to aid in the identification of missing diversity. This presentation will concentrate on the structure-based approach, in which Jarvis- Patrick clustering of Daylight fingerprints was used. A strategy was developed that applies clustering in a cascaded manner, so as to keep the size of large clusters and number of singletons within a reasonable range. Clustering of all suitable registry structures (~160k structures) was used to create a representative structurally diverse subset. Clustering studies were also done on combinations of datasets taken from the other company registries (total ~390k structures) and external compound libraries (ACD, etc.). Recent results will be presented from several diversity analyses, together with results from a comparison with the diverse subsets obtained using a property- based approach (based on six non-correlated descriptors for molecular and physicochemical properties), highlighting the amount of complementarity between the two methods. 26. 11:50 AM A NOVEL METHOD FOR EVALUATING THE THREE-DIMENSIONAL DIVERSITY AND PRESENCE OF PUTATIVE COMMON PHARMACOPHORES IN COMPOUND LIBRARIES AND DATABASES OF ACTIVE STRUCTURES: PHARMACOPHORE-DERIVED QUERIES. Jonathan S. Mason, Stephen D. Pickett, Iain M. McLay, and Richard A. Lewis, Rhone-Poulenc Rorer, Collegeville, PA 19426. The current interest in combinatorial chemistry for lead generation has necessitated the development of methods for evaluating the diversity of the resultant compound libraries. Such methods also have application in selecting diverse sets of compounds for general screening from corporate databases, and in the analysis of large sets of structures to identify common pharmacophore patterns. Existing methods for the analysis of large databases rely mainly on whole molecule properties such as cLogP or two-dimensional descriptors such as topological indices and structural characterisations. This paper presents a novel methodology for calculating diversity and identifying common features based on the three-point pharmacophores expressed by a compound. The method has been implemented within the environment of the Chem-X molecular modelling package (ChemDBS-3D), using a systematic analysis of 3D distance space with three point combinations of six pharmacophoric groups distinguished by an in- house developed atom type parameterisation. Uses of this method for lead generation will be discussed. MONDAY MORNING, AUGUST 21, 1995, SECTION B Polymer Information Management S. Young, Presiding 27. 9:05 AM POLYMER NOMENCLATURE AND STRUCTURE: A COMPARISON OF SYSTEMS USED BY CHEMICAL ABSTRACTS SERVICE, THE INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY, MDL INFORMATION SYSTEMS, INC., AND DUPONT. Edward S. Wilks, E. I. Dupont de Nemours and Company, Corporate Information Science, Wilmington, DE 19880. Polymer nomenclature styles and structural representational systems described, recommended, or used by Chemical Abstracts Service, the International Union of Pure and Applied Chemistry, MDL Information Systems, Inc., and Dupont are compared and contrasted. Structure-based versus source-based nomenclature and structural representations are discussed. The paper covers regular single-strand organic polymers, irregular single-strand organic polymers (a large group that includes alternating and other periodic; block; comb and graft; crosslinked; dendritic, hyperbranched, hypercrosslinked, and star; and posttreated), stereochemistry in polymers, regular and quasi single strand inorganic and coordination polymers, regular double-strand (ladder and spiro) organic polymers, and siloxanes. Nomenclature styles and structural representations of end groups are included. 28. 9:35 AM DERWENT'S ENHANCED POLYMER INDEXING SYSTEM. J. A. Briggs, W. G. Town, D. Walter, Derwent Information Ltd., London, WC2B 5DF, England. In 1993 Derwent introduced the Enhanced Polymer Indexing system to index all polymer related patents included in the Derwent World Patents Index online database. This paper will discuss the main features of the system including the use of linking levels to represent the complexity of polymer information with greater specificity. In addition, we will describe the PILOT software which helps users create polymer search strategies offline. A new version of the PILOT software is being developed to make a complex system easier to use by creating online search strategies which will search all versions of the Plasdoc code and the new Polymer indexing. 29. 10:05 AM POLYMER INFORMATION ON THE INTERNET. Ann D. Bolek, University of Akron, Science-Technology library, Akron, OH 44325-3907. Until fairly recently, polymer information on the Internet has been limited mostly to listservs (POLYED-L. POLYMER,POLYMERP) and one Usenet newsgroup (sci.polymers). with the advent of the World Wide Web, many academic institutions, companies, laboratories, institutes, and other organizations are creating their own home pages, and the amount of polymer information has proliferated. Two organizations have created excellent home pages linking one to additional information. The "Poly-Links" web server is located at URL http://www.polymers.com and is sponsored by Phoenix Polymers, a commercial polymer compounder, Page Plumbers Co., a Web Design company, and others. The Polymer Resource Network web server is located at URL http://www.polysort.com; the Polymer Resource Network has created a comprehensive database of polymer companies, Polysort, and provides information retrieval and research services. The type of polymer information available on the Internet will be discussed. 30. 10:35 AM THE POLYMER INDUSTRY ADVISORY COUNCIL - WORKING TOWARD SOLUTIONS IN POLYMER INFORMATION MANAGEMENT. Anne Rogers, Dow Chemical Company, Chemical Registry, Library and Information Sciences, Midland, MI 48667. The Polymer Industry Advisory Council (PIAC) was officially formed in February, 1993. The function of this group is to provide a forum and mechanism for the exchange of information among users of MDL information Systems, Inc.'s software products and with MDL with the objective of improving the technology of polymer information systems. PIAC consists of representatives =66rom several major multinational companies in the polymer industry. This paper will report on the group's progress to data, including our identification of the major issues related to polymer information management, and will focus on the development of a relational data model for the storage and retrieval of polymer structures, syntheses and properties. 31. 11:05 AM ENHANCED ACCESS TO POLYMER INFORMATION FROM CAS. G. Kenneth Ostrum, Sylvia J. Teague, Chemical Abstracts Service, Columbus, OH 43210. Polymers include materials whose properties may be well known but whose structure is not so well defined or is very complex. For more than a quarter of a century, CAS has been providing access to a full range of polymer information. However, some polymers represent more of a challenge than others to users in accessing information. Over the past two and a half years, CAS has provided improved access to polymer information in three areas: polymer class terms were added for generic searching in the Registry File; siloxanes that previously be searched only as text terms in the bibliographic CA file are now registered and structure- searchable; and structure-based access points are being provided for polymer esters and ethers that previously were searchable only by names. 32. 11:35 AM INTEGRATION OF IN-HOUSE CHEMICAL INFORMATION MANAGEMENT SYSTEMS WITH EXTERNAL ON-LINE INFORMATION SOURCES. Dwight H. Lillie, Larry French, Steve Young, and Harold Cade, MDL Information Systems, Inc., San leandro, CA 94577. Access to individual on-line data sources is becoming easier (e.g. DialogLink, STN Express, MolKick, SCI Finder). However, technical limitations of software technology have prevented scientists from directly analyzing and reducing data from multiple disparate electronic sources into relevant information. Two key developments are needed to allow this generation of relevant information; virtual integration of data independent of original source, and guided analysis tools to reduce the data to relevant information. This talk will present recently developed technology (MDL's ISIS/Host Open Gateway) that provides the foundation to automatically integrate data from on-line sources and in-house sources (e.g. relational, text, and molecular databases). These new integrated views of disparate data sources will be presented. Additionally, the development of standardized data formats and the direct generation of relevant information by non-information specialists will be discussed. MONDAY AFTERNOON, AUGUST 21, 1995 Careers in Chemical Information B. Slutsky, Presiding 33. 1:35 PM WE'VE COME A LONG WAY: FROM PRINT TO COMPUTERS AND NETWORKING IN 550 YEARS. Lucille M. Wert, Emeritus Professor of Library Administration, University of Illinois, Urbana, IL 61801. This paper describes the methods scientists and science librarians/information specialists developed to provide access to information over the last four hundred years. During this period the informational needs of scientists have not changed. What has changed are the methods developed to access the constantly increasing amounts of information. The emphasis of this paper is on the role of chemistry librarians/information specialists in adapting and applying new technologies to improve access to information. 34. 2:00 PM A CAREER AS AN ACADEMIC CHEMISTRY LIBRARIAN. M. E. Moulton, Binghamton University (SUNY), Science Library, Binghamton, NY 13902. A career as a chemical information professional in an academic library can be challenging and rewarding. Traditionally, these jobs require degrees in both library science and chemistry. The chemistry librarian works closely with the faculty to support the education and research mission of the department. This is achieved through collection development and management, reference and online services, and instruction in the use of printed resources and information technologies. The discussion will focus on skills and training required for the job. 35. 2:25 PM THE TECHNICAL INFORMATION CENTER IN A CHEMICAL OR PHARMACEUTICAL COMPANY. David S. Saari, Cyanamid Agricultural Products Research, Clarksville Road, Post Office Box 400, Princeton, New Jersey 08543-0400 The technical information center in a chemical or pharmaceutical company provides traditional library resources and other unique, specialized information services to meet the needs of research scientists and managers. Library resources and services include the acquisition and circulation of books, periodicals, government documents, patents, and other published information. Further, the technical information center usually provides comprehensive research services conducted by information scientists. The technical information center may have an extensive collection of patent information, and the information scientists may be responsible for conducting patent searches in partnership with inventors and patent law department staff. Additionally, the technical information center may be responsible for proprietary information, including laboratory notebooks, company reports, document indexing and/or document imaging systems. Personal information access tools, electronic publications, and other electronic information resources, including the Internet, are changing the traditional roles of the technical information center staff. In the future, technical information center employees may spend more time as tour guides and teachers and less time as providers and guardians of information. 36. 2:50 PM DATABASE PUBLISHING: A SOURCE OF NON-TRADITIONAL CAREER OPPORTUNITIES FOR CHEMISTS. B. Lawlor, Advanced Research Technologies, 1062 Lancaster Avenue, Suite 18-C, Rosemont, PA 19010. Database publishing has long been a source of non-traditional career opportunities for chemists. However, in the current environment of increased electronic publishing, the opportunities have grown. Positions include indexing and abstracting, marketing, sales, product development, public relations, R&D -and management, among others. The positions are not mutually exclusive and can be used as stepping stones for advancement, depending upon education and expertise. This presentation will present a summary of the current opportunities available, the background required for each, and a look at the future of electronic publishing, including opportunities for the entrepreneur. 37. 3:15 PM CAREER OPPORTUNITIES IN PATENTS. Sandra H. Smith, Warner-Lambert Company, Patent Information Services, Ann Arbor, MI 48105. A patent is a contract between the public, as represented by the Government, and an inventor. The inventor agrees to disclose the invention to the public in return for a government granted right to exclude other from making, using or selling the patented invention in the united States for the term of the patent. Individual inventors or inventors at companies or universities file patent applications with the United States patent and Trademark Office (USPTO). Before an application is issued into a patent, the invention must be determined to be useful, new and unobvious. Patent professionals assist this process in the following ways: 1) The patent searcher, who has an appropriate technical degree, conducts a thorough patentability search to determine whether the invention is novel. 2) The patent agent evaluates the information and the search results, prepares and files the patent application and prosecutes the application through the examining and appeal procedures before the USPTO. The agent must have an appropriate technical degree and must also pass the patent bar. 3) The patent attorney,in addition to the patent agent requirements, has a law degree and has passed a state bar, which enables him or her to litigate patent matters in court. 38. 3:40 PM SYSTEMS ANALYSIS, MANAGING INFORMATION SERVICES, CONSULTING: THE CHALLENGES AND REWARDS OF A CAREER IN CHEMICAL INFORMATION. Wendy A. Warr, Wendy Warr and Associates, 6 Berwick Court, Holmes Chapel, Cheshire CW4 7HZ, England. I hope you do not believe that a career in chemical information is only for those who did not make the grade in research, or could not find a better job. There are, unfortunately,still a few research managers around who think that "there's always the library" when they want to redeploy their "walking wounded", or problem staff. Ignore these attitudes - nothing could be further =66rom the truth. For those who are versatile, communicative, and willing to keep up-to-date with many branches of science and technology, a career in chemical information can be both intellectually and financially rewarding and is full of interesting challenges. After more than 25 years of commercial and professional experience in diverse areas of chemical information and computational chemistry, I hope to inspire you to look upon information science as the career of choice. 39. 4:05 PM CHEMICAL INFORMATION CAREERS: QUALIFICATIONS AND COMPENSATION. G. D. Wiggins, Indiana, University, Chemistry Library, Bloomington, IN 47405. The profession of chemical information offers many opportunities for employment, but there is a great range of salaries in the field. These depend on the relevant training and backgrounds of the job holders, the sector in which employed, and a number of other factors. This talk will summarize the most important factors found in a recent salary survey by the Division of Chemical Information and gleaned from other sources. MONDAY EVENING, AUGUST 21, 1995 SCI-MIX, D.S.Saari, Presiding 40. 8:00 - 10:30 PM THE PAPER OF THE CENTURY: THE FIRST RATIONAL DRUG DESIGN: P. EHRLICH, CHEM. BER. 1909, 42, 17-47. G. Lynn Carlson, Julie M. Streiff, Victoria McGruder, and Rebecca Milewski, University of Wisconsin-Parkside, Department of Chemistry, Kenosha, WI 53141. This paper reported the first instance of a compound synthesized in a rational attempt at drug design. Ehrlich had previously noted that some dyestuffs could be toxic to bacteria,and suggested that this was due to their -N=3DN- linkages. He hypothesized that compounds containing the -As=3DAs- linkage could by analogy also be active, and proceeded to synthesize several hundred such compounds. Testing led to the commercial introduction of 3,3'-diamino-4,4'-dihydroxyarsenobenzene (arsphenamine or Salvarsan) for the treatment of syphilis. The success of this approach to the treatment of disease led directly to its application in all phases of therapeutics. A direct result of this revolution is the alleviation throughout the world of morbidity and even mortality due to infectious disease. The change has not been without its drawbacks, which will also be examined in this poster. 41. 8:00 - 10:30 PM WHAT WE NEED TODAY IS A MODERN VERSION OF EDWIN SLOSSON'S "CREATIVE CHEMISTRY." John J. Fortman, Wright State university, Department of Chemistry,dayton, OH 45435. In 1919 the first edition of collected articles which appeared earlier in "The Independent" was published. In it Edwin Slosson clearly demonstrated to the general public what "for war and peace needs"..."this science of chemistry really means for mankind." In is fourteen chapters (a fifteenth was added in later years) it presented in a readable, interesting fashion the importance of chemistry in its application to modern life. The book was widely distributed to libraries using funds from the sale of German chemical patents received as war damages. Surely today we again need such books to awaken our nation to the value and benefits of science and the danger of a technically illiterate society. 42. 8:00 - 10:30 PM PUBLICATION OF THE CENTURY: THE DISCOVERY OF FERROCENE. KEALY, T. J. AND PAULSON, P. L., DEQUESNE UNIVERSITY, PITTSBURGH, PA, NATURE 1951, 168, 1039. Steven Milos, John D. Williams, John M. Carey, and Dale E. Wheeler, University of Wisconsin-Parkside, Department of Chemistry, Kenosha, WI 53141. Ferrocene was originally synthesized in 1951 by Kealy and Paulson when the reaction of cyclopentadienylmagnesium bromide with FeCl3 unexpectedly yielded dicyclopentadienyliron (ferrocene). this was the first observed complex which contained an organic molecule bonded to a transition metal through aromatic pi-bonds. this discovery led to the development of numerous transition metal complex catalysts. Today, soluble transition metal complexes are used extensively in industry to catalyze the synthesis of organic compounds. Catalysts are crucial in the preparation of pharmaceutical and polymer intermediates because of their selectivity and ability to produce pure products in high yield. Organotransition metal complexes have had a tremendous impact on society and industry, and research in the field of catalysis will continue into the next century. 43. 8:00 - 10:30 PM PUBLICATION OF THE CENTURY: THE NUCLEAR INDUCTION EXPERIMENT, BLOCH, F., HANSEN, W. W. AND PACKARD, M., STANFORD UNIVERSITY, CA, PHYSICAL REVIEW 1946, 70, 474. Dale E. Wheeler and Steven Milos, University of Wisconsin-Parkside, Department of Chemistry, Kenosha, WI 53141. Nuclear Magnetic Resonance (NMR) was first described in 1946 by the independent research groups of Bloch and Purcell who shared the 1952 Nobel Prize in Physics for this work. Since then, NMR has become one of the most important diagnostic tools for chemists, physicists, and most recently medical professionals. During the 1970s, the development of 2-D NMR provided information necessary to elucidate the structure of complex molecules. In the 1980s, the 3-D NMR applications included noninvasive CAT scans which provide information about internal structures within the human body. Today, advances in NMR spectrometry continue with multi-dimensional techniques and higher field instruments which ultimately will make NMR the most important tool for molecular and cellular determination. This publication is important not only because of the progress made in NMR technology during the past 50 years, but also because of the great potential NMR has well into the next century. 44. 8:00 - 10:30 PM THE CAMILLE AND HENRY DREYFUS CHEMICAL INFORMATICS PROGRAM. Robert L. Lichter, The Camille and Henry Dreyfus Foundation, Inc., 555 Madison Avenue, New York, NY 10022-3301. Rapidly escalating costs of maintaining and furnishing science library materials makes provision of library services increasingly challenging. Accordingly, in 1993 the Camille and Henry Dreyfus Foundation made planning and prototype grants of $15,000 each to ten colleges and universities. The awards were designed to explore alternative means to deliver the broadest array of chemical information most effectively to the largest numbers of chemical scientists, students, and the public, and to decrease technological, physical and administrative barriers to using chemical information. Projects were anticipated to benefit chemistry library users directly, be adaptable to other institutions and libraries, show familiarity with and take advantage of current trends and research in information science, demonstrate innovative use of technology, and be adaptable to future technological developments. Collaborations among institutions were welcome. Following completion of the planning efforts, proposals for implementation grants were to be evaluated. This presentation will give highlights of the accomplishments and experiences of the institutions receiving the planning grants, and the anticipations of those that received implementation grants. TUESDAY MORNING, AUGUST 22, 1995 Skolnik Award Symposium R. Luckenbach, Presiding 45. 9:05 AM PAST PERFECT, PRESENT PERFECT, FUTURE PERFECT...QUALITY ASSESSMENT AND QUALITY CONTROL MECHANISMS AT BEILSTEIN. R. Luckenbach, Beilstein Institute, D-60486 Frankfurt am Main, Germany. In the constantly expanding world of chemical information systems, the word Beilstein has always been regarded as synonymous with high quality, reliability and comprehensiveness. In order to preserve these important criteria, a number of quality control mechanisms are applied at all production stages involved in the creation of the Beilstein data-pool from which all Beilstein products are derived. These mechanisms include the application of both manual (intellectual) data selection processes as well as a number of sophisticated automatic checking methods to each piece of data. Consequently, the quality and reliability of all Beilstein information tools is assured. This lecture surveys and details these quality control methods and includes some representative examples demonstrating the effects of the various assessment procedures. 46. 9:35 AM CHEMICAL INFORMATION IN 3-D SPACE. J. Gasteiger, J. Sadowski, J. Schuur, P. Selzer, and V. Steinhauer, University of Erlangen, Computer-Chemie-Centrum, D 91052 Erlangen, Germany. The availability of automatic 3D structure generators such as CORINA allows the study of relationships between 3D structure and physical, chemical and biological data. Many data analysis methods such as statistical analysis or neural networks require the representation of molecular structures by a fixed number of variables irrespective of the size of a molecule, Such a representation based on a molecular transform has been developed and successfully used for the classification of dopamine D1 and D2 agonists, for arranging steroids according to their binding activity to the CBG receptor, and for the simulation of infrared spectra. 47. 10:10 AM DISCOVERING REACTION PRINCIPLES USING REACTION DATA BASES AND QUANTUM CHEMISTRY. R. Herges, University of erlangen, Institut for Organische Chemie, D-91054 Erlangen, Germany. Reaction data bases contain a wealth of information in addition to the routinely used search and retrieval capabilities. General rules and reaction principles can be derived by a systematic analysis of the data. We used a hierarchical classification algorithm to scrutinize 80,000 reactions within reaction data bases. Most of the examples fall into well known reaction categories. However, with the remaining data set, we discovered a group of reactions that exhibit obvious relationships which have not been recognized so far. We were able to explain these descriptive relationships on a quantum chemical basis. The theoretical formalism can be reduced to simple rules that predict the stereochemistry of these reactions similar to the Woodward-Hoffmann rules. Moreover, a simple algorithm was derived to predict new reactions of this category. Finally, we were able to verify two of these reactions in the laboratory. 48. 10:40 AM =46ROM HANDBOOKS TO DATABASES ON THE NET: NEW SOLUTIONS AND OLD PROBLEMS IN INFORMATION RETRIEVAL FOR CHEMISTS. E. Zass, ETH Zuerich, Chemie-Bibliothek, CH-8092, Zuerich, Switzerland. Sources for chemical information are becoming even more powerful and varied: besides the still important printed sources, there are public databases, large in-house systems, and databases on PCs/CD-ROMS. The price to pay for this cornucopia, however,is increased complexity for users. Improved front-ends and the slow change from terminal-mainframe to client-server systems ease the burden of searching, but such means are not sufficient to make chemical information retrieval a reliable routine operation for every chemist. We need improved database quality, more goal- oriented marketing and training by producers or hosts, and problem-driven education for chemical information retrieval as an obligatory part of chemical curricula. 49. 11:10 AM ECONOMICAL ASPECTS FOR CHEMICAL INFORMATION. W. T. Donner, Bayer AG, Central Research Services, 51368 Leverkusen, Germany. Increasingly, economical aspects get a dominant importance in chemical industry, also for information. The market for information is still dominated by mechanisms developed at a time when information was considered as an infrastructure, necessary for any research. These mechanisms are no longer adequate if information becomes an additional factor of production. Not alone the production costs have to be considered but also its value to the user. The information provider primarily considers efforts and costs necessary for building up and maintaining an information system (f.i. a data-base). The user values the system first of all by the information he finds for his particular questions. - On the other hand, it is not industry alone that demands for information. Scientific institutions, universities, etc. are users (and providers) of information, as well. While the industrial user is prepared to pay for the information he gets, the same seems to be inadequate for scientific non-profit organisations. This results in a complex market situation for information systems. 50. 11:40 AM CAUGHT IN A CROSSFIRE: ACADEMIC LIBRARIES AND BEILSTEIN. G. D. Wiggins, Indiana University, Chemistry Library, Bloomington, IN 47405. The introduction of the Beilstein CrossFire product in 1994 caused many academic librarians to re-examine the Beilstein offerings. Although a number of academic libraries had cancelled the subscription to the printed Beilstein Handbook of Organic Chemistry, client-server architecture, coupled with new cooperative initiatives among academic libraries, made it possible to obtain both the printed volumes and the database at less cost than they were previously paying for the print alone. Factors which have influenced academic libraries to subscribe to CrossFire will be examined, and the features of the product/subscription plan which academic chemists and librarians find attractive or less appealing will be described. Elements of the Beilstein CrossFire approach that have led to its adoption will be compared to the options available to academic libraries for other comparable database to see if there are lessons to be learned for the academic marketplace. TUESDAY AFTERNOON, AUGUST 22, 1995 Skolnik Award Symposium C. Jochum, Presiding 51. 2:00 PM THE BEILSTEIN INFORMATION SYSTEM IS NOT A REACTION DATABASE, OR IS IT? Clemens Jochum, Beilstein Informationsysteme GmbH, D- 60486, Frankfurt/Main, Germany. The Beilstein Information System is the world's largest collection of chemical properties of organic compounds. The Beilstein Database contains over 6.5 million compounds with associated properties, covering the literature period from 1779 to 1995. The properties covered most thoroughly are physical data and chemical behavior. Chemical behavior data contain preparations and reactions of almost all compounds in the database. For many compounds more than one preparation or reaction is contained in the database. Thus more than 10 million preparations and reactions are described. Online access to these preparations and reactions is still limited. This paper describes the current access and future plans for the development of a full Beilstein Reaction Database. 52. 2:30 PM BEILSTEIN: A COMMERCIAL APPROACH TO DISTRIBUTING CHEMICAL INFORMATION. Robert J. Massie, CAS, Administration, Columbus, OH 43210. Beilstein,formerly a private, not-for-profit foundation, has transformed itself over the last ten years into a vibrant private sector organization, Beilstein Information Systems, Inc. ("BIS"). BIS is an online database supplier, developer of CD-ROM and software products, and most recently a developer of in-house retrieval software. In 1993, Beilstein divorced its long time partner of more than 70 years, Springer-Verlag, and remarried immediately to Information Handling Services Group, IHS. Two new companies have been formed: Beilstein Informationsysteme GmbH, and Beilstein Information Systems, Inc. This structure will bring a fresh commercialism to the sale of Beilstein data by combining the benefits of a not for profit foundation with the commercial for-profit arm. This evolution and new structure will be discussed as a business/economic model for dissemination of chemical information. 53. 3:00 PM THE SHEFFIELD GENERIC CHEMICAL STRUCTURES PROJECT - A RETROSPECTIVE REVIEW. John D. Holliday and Michael F. Lynch, University of Sheffield, Department of Information Studies, Western Bank, Sheffield, S10 2TN, United Kingdom. The problems posed by the requirements for storage and manipulation of generic chemical structure definitions in patents, which derive in part from their potentially unlimited numbers as well as from the vagaries of linguistic and structural complexities are reviewed. The theoretical foundations devised during the project for the successful solutions of the problems are reviewed, together with progress made towards implementation of a system based on these solutions. 54. 3:30 PM WILL ELECTRONIC INFORMATION CHANGE CHEMICAL RESEARCH? H. tom Dieck, The German Chemical Society, GDCh, D-60444 Frankfurt am Main, Germany. Chemistry depends more on information about earlier work than many other sciences. The relative smallness of typical chemical experiments creates an inverse proportionality to the importance of information retrieval. Originality has to be confirmed for every new substance or every new step. The larger the volume of knowledge becomes the more sophisticated search and help tools are needed. (Non-)value of time, (non-)availability of equipment or money, (un-)sufficient know-how or practice to master electronic data-bases and (un-)easy access to them or to complete printed literature have preponderant influence on the actual work of chemists. Starting in late 1994 all German chemistry graduates (approx. 8,000 Ph.D. students from 1995 to 97) will take part in a special education and application program for electronic retrieval techniques, organized by the German Chemical Society, GDCh, and supported by the German Minister of Science and Technology BMFT, now BMBF. The complete incorporation of the forthcoming young scientists' generation enables us to monitor the effect of the project on fundamental research. 55. 4:00 PM CHEMISTRY ON THE INTERNET - THE ROAD TO EVERYWHERE AND NOWHERE. Stephen R. Heller, USDA, ARS, Building 005, Beltsville, MD 20705- 2350. The ability to connect the information stored in computers around the world is presenting a challenge to both chemists and information providers. With software as easy to use as it is to drive a car, what will the chemist do with this new technology? Are the chemistry resources on the Internet just an electronic Potemkin village or is there real substance to the multitude of computer resources now available. This presentation will give one view of an Internet road map of the 21st century. 56. 4:30 PM VERY LARGE CHEMICAL STRUCTURE DATABASES - IMPLICATIONS IN MOLECULAR MODELING. K. Haraki and R. Venkataraghavan, American Cyanamid, Medical Research Division, Pearl River, NY 10965. Chemical lead discovery in pharmaceutical research is a key step in the identification of novel therapeutic entities. The structural variety of organic chemicals represented in the Beilstein Information System is a rich source for new ideas. A high speed chemical structure search engine combined with innovative computing tools makes it possible to generate hypotheses and test them in a laboratory. In our environment we have assembled a system that utilizes Beilstein database along with proprietary information to identify structurally different potential biologically active compounds. The vast amount of information available opens up a new gateway to generate novel ideas. Some examples of this application will be discussed along with limitations. WEDNESDAY MORNING, AUGUST 23, 1995 Challenges of Large Databases: Combinatorial Libraries W. A. Warr, Presiding 57. 9:05 AM REVOLUTIONARY APPROACHES TO MANAGING LARGE DATABASES OF CHEMICAL INFORMATION. David L. Grier, Brad D. Christie, Tim M. Maffett, James G. Nourse, and Dennis H. Smith. MDL Information Systems, Inc., 14600 Catalina St., San Leandro, CA 94577. For at least two decades, we have recognized through implementation of computer programs for isomer generation that the number of possible organic structures within reasonable constraints is, for all intents and purposes, infinite. Until very recently, these findings were largely of academic interest, and the profound implications of this result have not been recognized. Now, however, the revolution taking place in high volume chemical synthesis and biological screening establishes new methodologies that are poised take full advantage of the vast space of possible compounds. Revolutionary approaches to chemical information management are required to keep pace with these developments. We will discuss new methods for representing and searching large collections of chemical compounds in very compact and efficient ways. We will illustrate how the results can be combined efficiently with huge volumes of associated biological and other data to yield systems capable of managing the anticipated exponential growth of chemical information. 58. 9:35 AM REPRESENTATION OF COMBINATORIAL LIBRARY INFORMATION IN THE SLN STRUCTURE LANGUAGE, T. Hurst, Tripos Inc., 1699 S. Hanley Rd., St. Louis, Missouri 63144. The advent of combinatorial chemistry now presents a massive data management task. Researchers have begun to investigate methods for storing and searching the structural and screening data associated with combinatorial libraries. SLN (Sybyl Line Notation) was developed to represent chemical structures and 2D search queries, and is used as a mechanism for storing structures, as well as communication of the queries and structures between programs and between users. Without extension, SLN can be used to represent the information about the structural content in combinatorial libraries, and is a concise representation of these mixtures of thousands or millions of structures. This presentation highlights the SLN constructs which are used in representation of combinatorial libraries. 59. 10:05 AM USE OF AN EXPERIMENTAL SCREEN FRAGMENT THESAURUS IN SEARCHING THE CAS REGISTRY FILE. William Fisanick, Research, Chemical Abstracts Service, 2540 Olentangy River Road, P. O. Box 3012, Columbus, OH 43210. The CAS Chemical Registry File contains 2D structures for nearly 13 million substances. Substructure searching on this database consists of an initial screening step based on a set of structural fragment search screens followed by a time-consuming atom-by-atom search for the query structure on the candidates passing the screening step. However, with this large database the search screens that are automatically generated for queries with atom and/or bond variability can sometimes lead to candidates sets which exceed system limits for the subsequent atom-by-atom searching. This variability can result in the non- use of specific search screens. To help improve the screen efficiency in such cases, experimental software has been developed to function as a structural fragment thesaurus for the screens. This thesaurus can be used to discover hierarchical relationships among the screen fragments and to "synthesize", via OR logic, supplemental screens of intermediate specificity to improve the screen efficiency. In addition to the existing CAS substructure screen set, the thesaurus also supports an experimental set of "virtual" screens which provides for the comprehensive generation of synthetic screens. This paper will discuss the capabilities of the thesaurus and illustrate its use in improving screen efficiency in searching a large chemical structure database. 60. 10:35 AM ANALYZING LARGE CHEMICAL DATABASES TO INCREASE THE DIVERSITY OF A CORPORATE COMPOUND COLLECTION. M. G. Bures, R. Brown, Y. C. Martin, Abbott Laboratories, D47E AP10-2, 100 Abbott Park Road, Abbott Park, IL, 60064-3500. Recently, there has been a large increase in the use of high- throughput screening (HiTS) and combinatorial chemistry in the generation of new leads for drug design in the pharmaceutical industry. Recent advances in HiTS readily allow testing 100's of thousands of compounds in dozens of assays per year. Therefore, much effort has been expanded in increasing the chemical diversity and size of corporate compound collections for purposes of HiTS. One way corporate databases are being expanded is through purchase of compounds from outside sources such as commercial suppliers and academic research groups. We will present an overview of the techniques used to select diverse compounds from outside sources, including 2D/3D similarity analysis and clustering. 61. 11:05 AM CLUSTERING TECHNOLOGY TO SAMPLE THE RESULTS OF DATABASE SEARCHES. Keith Davies, Clive Briant, Roger Upton, Chemical Design, Cromwell Park, Chipping Norton, Oxon OX7 5SR, United Kingdom. Searching large databases with 3D pharmacophore queries can often lead to a large number of hits. It is not unusual for many of these hits to be quite similar and sometimes it may not be cost- effective to test all the molecules. In such circumstances it is valuable to review the hits to visualize the dissimilarity and test only a subset of the molecules. Traditional clustering methods, such as the Jarvis-Patrick algorithm, make approximations which are not always appropriate for the results of searches which may consist of a few thousand structures with a significant common pharmacophore. This paper describes algorithms for similarity clustering and ordering sets by dissimilarity appropriate for large data sets. 62. 11:35 AM C3: CLUSTERING BASED ON COMMON CORES. D. M. Bayada, W. Cho, C. Marshall, A. P. Johnson, Department of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom. Advances in technology now permit the rapid search of very large structure of reaction databases. However, unless the query is very tightly constrained the answer sets are frequently too large for the content to be easily assimilated by humans. The C3 program uses a fragment-based clustering approach, combined with maximum common subgraph detection to split such answer sets into groups when the members of each group share a significant common core substructure. This type of analysis has potential applicant in analysis of the results of high throughput screening as well as the navigation of large answer sets. WEDNESDAY AFTERNOON, AUGUST 23, 1995 Challenges of Large Databases: Structure and Reaction Databases W. A. Warr, Presiding 63. 2:00 PM APPLICATIONS OF MARKUSH STRUCTURE TECHNIQUES TO HANDLING COMBINATORIAL LIBRARIES. John M. Barnard and Geoff M. Downs, Barnard Chemical Information Ltd., 46 Uppergate Road, Stannington, Sheffield S6 6BX, United Kingdom. Many of the information-handling problems posed by combinatorial chemistry are not new. Generic chemical structures, or "Markush" formulations, which can cover millions or even unlimited numbers of individual compounds, are common in the chemical patent literature, and over the past 15 years research and development work has led to the establishment of a number of operational systems. The somewhat inconsistently-used terminology in these systems is discussed, and the characteristics of Markush structures as they occur in patents and elsewhere is described. The techniques which are used to handle Markush structures in patents, and the commercial systems which have been developed, are reviewed. The extent to which these techniques are applicable to combinatorial libraries is discussed, in the context of the requirements for representation, search and diversity analysis of libraries. 64. 2;30 PM APPLICATIONS OF MARKUSH STRUCTURE TECHNIQUES TO HANDLING COMBINATORIAL LIBRARIES - A USERS VIEWPOINT. T. Mike Harvey, Phil McHale, John Myers, Derwent North America, 1420 Spring Hill Road, Suite 525, McLean, VA 22102. A Markush chemical database is one which indexes compounds from documents such as patents, in which not only a number of specific compounds, made and characterized are discussed, but many more which are `implied' within the scope of a general formula as well. In combinatorial chemistry, techniques are used in which many compounds may be simultaneously synthesized, identified or otherwise studied. The Markush databases and the combinatorial libraries both present the problem of having, in many cases, thousands of compounds to be indexed. Possible solutions for the user are discussed. 65. 3:00 PM SEARCHING OF LARGE DATABASES OF CHEMICAL REACTIONS G. W. A. Milne, Lab of Medicinal Chemistry, National Cancer Institute, NIH, Bethesda, MD 20892. Millions of different organic reactions are in the literature and to provide a useful facility, any system which claims to search reactions databases much do so exhaustively and quickly. This dual requirement is impossible to meet with standard, generally available software and several groups have sought to overcome this deficiency by developing novel solutions to the problem. Two particular search systems, ChemReact and Cognos, will be discussed. The solution adopted by ChemReact, designed by Loew and Saller, is to digest the large reactions database to find and extract a smaller set of reactions which, taken together, are representative of all the reactions in the large database. This algorithmic distillation of a reactions database yields some interesting statistics which will be described. The resulting smaller databases are used in both PCs and larger computers with practical search systems. Cognos, written by Hendrickson and Sander, takes a different approach. Every reaction in the database is keyed and the keys are searched in memory. The search is very fast and it is therefore possible to adjust the search criteria in real time so as to "tune" the search produce a desirable number of hits. Both these search systems can effectively search very large reactions databases and the performances they offer will be compared and contrasted. 66. 3:30 PM RETRIEVAL OF REACTION INFORMATION FROM LARGE DATABASES. Guenter Grethe, MDL Information Systems, Inc. 14600 Catalina St., San Leandro, CA 94577. Synthetic chemists are faced daily with the difficult task of finding relevant information from the existing literature for synthetic problems. Frequently, these searches must consider functional group compatibility, stereochemistry, availability of starting materials, and other requirements not easily expressed in simple structural queries. Over the last years, the rapid increase in reaction information has added another degree of difficulty to the task. Classification based on reaction types, navigating large hitlists more effectively and viewing full synthetic schemes are only some of the tools that have been recently developed to ease the task for the end-user. We will present applications developed by MDL Information Systems, Inc. in collaboration with InfoChem and FIZ Chemie Berlin, discuss ongoing work in other groups, and take a look at future requirements. 67. 4:00 PM BEHIND THE SCENES IN SCIFINDER: THE CHALLENGES OF MATCHING SIMPLE ENGLISH PHRASES TO REFERENCES IN A LARGE DATABASE. John L. Macko, Systems Development and Lorraine F. Normore, New Product Development, Chemical Abstracts Service, 2540 Olentangy River Road, Columbus, OH 43202-1505. The principal design requirement for the new SciFinder product =66rom Chemical Abstracts Service was to allow novice computer searchers--people who may have never previously looks for information using an online service--to retrieve useful answers to their questions. One of the features of SciFinder, called "Explore by Research Topic", allows a question to be input as a simple English phrase or statement. (This style of input frees the users from having to learn specialized command language conventions such as parentheses, field code indicators, Boolean operators, or truncation symbols.) SciFinder then does its best to retrieve references from he large CA text files that most closely match the input phrase. This presentation describes the following challenges: (1) mapping the input phrase to the large files, (2) retrieving a reasonably-sized, useful set of candidate answers, and (3) doing all of this as quickly and efficiently as possible. Explanations of the algorithms used are given, along with the interesting, and sometimes humorous, situations in which the algorithms broke down during development, and whet was done to fix them. 68. 4:30 PM SCIFINDER AND CHEMICAL STRUCTURE CONVENTIONS IN THE CAS REGISTRY FILE. Lisa M. Staggenborg, Kenneth S. Cada, Kevin P. Cross, David A. Deacon, Lucy A. Dixon, Roberta J. Fiete, Lester D. King, Cheryl S. Scotney, Harold L. Smith, Chemical Abstracts Service, 2540 Olentangy River Rd., Columbus, OH 43202-1505. Two significant challenges posed by large chemical structure databases are (1) achieving unique registration of substances and (2) permitting retrieval of specific substances. Chemical structure conventions have long been a key to CAS's maintaining the CAS Registry File (now over 13 million structures). CAS's new SciFinder software tackles the issue of retrieval, allowing users to draw in structures without having to worry about chemical structure conventions. The expertise of CAS input staff with an in-depth understanding of chemical structure conventions was instrumental in developing algorithms in SciFinder that provide appropriate recall for tautomers and aromatic bonds (including keto-enol tautomers and common dyes), open vs. closed ring forms (common dyes and hemiacetals), salts (organic, inorganic, and organometallic), coordination compounds and charged compounds (including delocalized charges). Specific examples will be presented. THURSDAY MORNING, AUGUST 24, 1995 Information Sources for Inorganic Chemistry G. Grethe, Presiding 69. 9:05 AM ASPECTS OF THE VALUE OF PATENT INFORMATION IN THE FIELD OF INORGANIC CHEMISTRY. Mike Harvey and John Meyers, Derwent North America, 1725 Duke St., Alexandria, VA 22314. A variety of searches of patents dealing with inorganic chemistry has been made on Derwent World Patents Index and Derwent Patents Citation Index. A number of different analyses of the results have been made, in order to try to establish areas of increasing or decreasing commercial importance. Some competitive intelligence data have been compiled from both patents databases, and these will also be discussed. 70. 9:35 AM COORDINATION COMPOUND INFORMATION RETRIEVAL IN CAS FILES. Richard K. Lester, Kenneth S. Cada, Mary jane Janki, Chemical Abstracts Service, columbus, OH 43210-0012. Coordination compounds in substance-based files, such as the CAS files can be represented in various ways, such as connection tables, ring data, molecular formulas and names. This information can be manipulated to derive simple, but powerful text search terms which are useful as alternatives or complements to structural searching of coordination compounds. Other software tools for assisting in searches for coordination compounds will be discussed. 71. 10:05 AM THE GMELIN HANDBOOK OF INORGANIC CHEMISTRY: TRANSFORMATION OF AN INFORMATION SYSTEM. D. Schi=94berg, R. Deplanque, E. Fluck. Gmelin Institute, D-60486 Frankfurt, Germany. The Gmelin Handbook is the authoritative work in the fields of inorganic, organometallic, and physical chemistry. Today, the current 8th edition comprises more than 700 volumes. The substance-oriented Gmelin Handbook is classified on the basis of chemical elements and their compounds. The substance data are strictly arranged by the Gmelin system of subjects. The procedure of Handbook production assisted by modern software tools is reported. Actual fields as inorganic solid state chemistry or inorganic molecule chemistry are to a large extent descriptive subjects. External specialists cooperate intensively with Gmelin editors while producing manuscripts for the Handbook. The critical valuation of results and the systematical organization of the subject matter make the Handbook one of the most valuable research tools supplying scientific data. Recently produced volumes are discussed. 72. 10:35 AM THE GMELIN FILE - BASIS OF DIFFERENT INFORMATION PRODUCTS IN INORGANIC CHEMISTRY. G. Olbrich, R. Deplanque, E. Fluck, Gmelin Institute, D-60486 Frankfurt, Germany. The Gmelin Institute for Inorganic Chemistry not only publishes the well-known Handbook of Inorganic and Organometallic Chemistry, but, since 1991, also offers the Gmelin factual Database on STN. After a description of the structure and the contents of the Gmelin File different forms for publication are discussed: Online version on STN, Inhouse systems for large organizations, and different CD-ROM products. In order to use the Gmelin File as a source for the handbook production, a publication systems has been built up within the Gmelin Institute. This production system is based on the SGML standard which offers the possibility to combine handbook manuscripts with cuts of the database to form new products in a flexible way. First results from such a combination product are discussed. 73. 11:05 AM MAKING SENSE OF INORGANIC CHEMISTRY: A PRACTICAL APPROACH TO THE DOCUMENTATION OF INORGANIC COMPOUNDS. F. M. Macdonald, Electronic Publishing Division, Chapman & Hall, 2-6 Boundary Row, London SE1 8HN, England. Organic chemistry is perhaps the most systematically documented of all the sciences owing to its basis of small molecules whose structures are readily depicted by "shorthand" formalisation. Inorganic chemistry, however, is less amenable to description in this way. During the development of the new database, Dictionary of Inorganic Compounds, data has been organised to allow searching across the wide and diverse range of compounds. Some of the difficulties encountered and solutions employed in data handling will be discussed, the key aim being to make the data as convenient to access as possible to both specialist inorganic chemists and to non-specialists (other chemists, other scientists). Examples will cover the whole range of inorganic substances from discrete molecules and simple coordination compounds to grossly non-stoichiometric solid-state lattices. The different concerns in presenting the material in print format versus CD-ROM will be discussed. THURSDAY AFTERNOON, AUGUST 24, 1995 General Papers G. Grethe, Presiding 74. 2:00 PM CAS DATABASE CONTENT ENHANCEMENTS FOR IMPROVED ACCESS. Patricia S. Wilson, Chemical Abstracts Service, P.O. Box 3012, Columbus, OH 43210. The CAS database, distinguished by comprehensive literature coverage and in-depth, highly specific indexing of chemical substances, is challenging to search efficiently. To meet this challenge, CAS is enhancing database content to facilitate search and retrieval, guided by user suggestions and requests. One frequently requested enhancement is for intellectually assigned, concise, predictable indicators of the roles that substances play in the original reports. Through extensive discussions with users, we are developing a new indexing feature to address this need. The plan is to assign every indexed chemical substance at least one Role based on the novelty reported; multiple roles will be assigned when appropriate for the particular substance and study. This paper will discuss the considerations in defining a practical set of Roles with a hierarchical structure and will illustrate use of the new Roles. Other enhancements to database content aimed at improving access will also be outlined. 75. 2:25 PM CONSTRUCTING CONCEPTUAL HIERARCHY FOR SUBSTRUCTURE SEARCHING. J. An, H. Chen and Y. Fujiwara, University of Tsukuba, Institute of Information Science, Ibaraki, 305 Japan. A new approach for substructure searching is presented. In contrast to the screening approach which creates index of fragments, we construct conceptual hierarchy of chemical graph according to the substructure relationship in advance. The approach is highly efficient because subgraph isomorphism operation can be avoided by taking advantage of the conceptual hierarchy. The conceptual hierarchy constructing processing starts form the compounds in database instead of single atoms. The border concepts (substructure)of a node can be generated by cutting off an atom or a superatom. In the cutting strategy, some semantics of chemical structure were used to make the system efficient and rational. The subroutines we used to derive rings and judge graph isomorphism are based on the SSSR and Sussengoth's algorithms respectively. 76. 2:50 PM GENERIC STRUCTURE REPRESENTATION OF DEA REGULATIONS OF CONTROLLED SUBSTANCES. M. Liu, G. M. Banik, S. P. Schmidt, R. D. Brown, J. M. DeLazzer, Abbott Laboratories, Pharmaceutical Products Division, Abbott Park, IL 60064. DEA controlled substance regulations (21 Code of Federal Regulation sections 1308.02-15) are complex to follow. Some regulations consider the salts, esters, ethers or isomers (geometric, positional or stereo) of a controlled compound as controlled substances, and other regulations do not. There are a few regulations which consider certain derivatives of a controlled compound as controlled substances. This variability leads to some degree of confusion in controlled substance classification. We have investigated the use of generic structures in both MDL and Daylight formats to represent most of the DEA regulations of controlled substances. These generic structures coupled with an application program can be used as a controlled drug classification expert system. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.08.20 210th American Chemical Society National Meeting, Chicago. From: jkl@ccl.net (Ian Watson) Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) The final technical program is available on the ACS WWW server at http://www.acs.org/memgen/meetings/acs210/findex.html 210th ACS National Meeting, Chicago, IL Division of Computers In Chemistry G. R. Famini, US Army Edgewood RD&E Center, Aberdeen Prvg Gd, MD Session Title SUNDAY, AUGUST 8 - AM A.Homology Model Building and Docking B.Computational Evaluation of the Synthetic Feasibility of Compounds SUNDAY, APRIL AUGUST 20- PM A.Homology Model Building and Docking B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display MONDAY, AUGUST 21 - AM A.Chemistry on the Infobahn B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display C.QSAR and Related Techniques MONDAY, AUGUST 21- PM A.Chemistry on the Infobahn B.Computation in NMR Spectroscopy: Data Collection, Processing, Refinement and Display C.QSAR and Related Techniques MONDAY, AUGUST 21- EVE Sci-Mix TUESDAY, AUGUST 22 - AM A.Force Fields: Methodology and Parameterization B.QSAR and Related Techniques TUESDAY, AUGUST 22 - PM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques TUESDAY, AUGUST 22 - EVE General Poster Session WEDNESDAY, AUGUST 23 - AM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques WEDNESDAY, AUGUST 23 - PM A.New Parameters in Semi-Empirical Molecular Orbital Theory B.QSAR and Related Techniques C.The Collaboratory: Laboratory Without Walls THURSDAY, AUGUST 24 - AM A.Bioinformatics B.General Oral THURSDAY, AUGUST 24 - PM A.Bioinformatics B.General Oral =============================== Call for Abstracts: The Computers and Chemistry Division of the ACS is sponsoring a "Chemistry on the InfoBahn" symposia at the August '95 ACS Meeting in Chicago. We are planning for one day of oral presentations and and electronic presentation session for multimedia articles and posters. The focus of the symposium is on using the Internet to teach/publish/and probe chemical topics and issues. The ACS meeting will be connected to the Internet during the conference, If possible we will broadcast (MBONE) a few of the talks "live" over the Internet. To participate, send in an abstract Real Soon Now (by April 19th). Examples of electronic presentations are at: http://www.ch.ic.ac.uk/talks/ and at http://hackberry.chem.niu.edu:70/0/ECCC/homepage.html See also: See http://www.ch.ic.ac.uk/acs_chicago.html Send an ACS Paper Abstract to a session chair, either: Dr. Thomas Pierce Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007 U.S.A Prof. Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 U.S.A Prof. Henry Rzepa, Dept. of Chemistry Imperial College, LONDON SW7 2AY Great Britain I (thpierce@rohmhaas.com) am working on an electronic submission form, but if you have a paper form that would be safer. Reprise Chemistry on the InfoBahn at the ACS Chicago Meeting, August 20-24 1995 |*| A 150-word abstract on ACS Abstract |*| Form are due by April 19, 1995 ** Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. =================================================================== New Parameterisations in Semi-Empirical Methods Fall ACS Meeting, Chicago August 22/23, 1995 Sponsored by American Chemical Society Biosym Technologies Ciba Pharmaceuticals / Ciba-Geigy Eastman Kodak Company Hardened Materials Division, WPAFB Merck and Company Sandoz Pharmaceuticals Corporation Tuesday, 22 August 1:40 Introductory Remarks J. McKelvey, Chair Research Labs, Eastman Kodak Company, Rochester, N.Y. 14650-2216 1:45 "Semi-Empirical Methods: An Overview" Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland 2:10 "Developing A Semiempirical Method" J. J. P. Stewart, Stewart Computational Chemistry, 15210 Paddington Circle Colorado Springs, CO 80921-2512 2:50 "Semi-Empirical Models for Transition Metals" W. J. Hehre Chemistry Dept., University of Ca., Irvine, Irvine, CA 92717; Wavefunction, Inc, 18401 Von Karman Ave, Suite 370, Irvine, CA 92715 3:30 Coffee 3:45 "Semi-Empirical Calculations of f Electron Systems" Michael C. Zerner, Quantum Theory Project, Williamson Hall, University of Florida, Gainesville, FL 32611 4:30 "Use of Semi-Empirical Methods in Direct Dynamics Calculations" Donald Truhlar, Chemistry Department, University of Minnesotta, Minneapolis, Minnesota 55455 Wednesday, 23 August 9:00 "Building a Bridge Between Ab Initio and Semiempirical Theories of Molecular Electronic Structure" Karl F. Freed, The James Frank Institute University of Chicago, Chicago, IL 60637 9:40 "New Developments In Semi-Empirical Methods" Walter Thiel, Organisch-chemisches Institut, Universitat Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland 10:25 coffee 10:40 "SAM1 Semi-Empirical Parameters for Transition Metals" Andrew Holder, Chemistry Department, University Of Missouri-Kansas City, 5100 Rockhill Road, Kansas City, MO 11:20 "Parameterisation and Application of SINDO1" Karl Jug, Theoretical Chemistry, University of Hannover, Am Kleinen Felde 30, D-30167 Hannover, Germany 12:05 Lunch 1:45 "Development of an Atom-Typed NDO Scheme for NMR Predictions" Neil S. Ostlund, HyperCube, Inc, 419 Phillip St., Waterloo, Ontario, Canada 2:30 "COSMO-RS: Calculation of Chemical Potentials Based on Semi-Empirical MO-Calculations" Andreas Klamt, Bayer AG, D-51368 Leverkusen, Germany 3:15 coffee 3:30 "New Semi-Empirical Methods for Molecular Modeling in in the Condensed Phase" Chris Cramer, Chemistry Department, University of Minnesotta, Minneapolis, Minnesota 55455 4:15 "Improving Numerical SCRF Techniques for Ground and Excited States" Timothy Clark, Institut fur Organische Chemie der Friedrich-Alexander-Universitat Erlangen-Nurnberg, Henkestrasse 42, D-91054 Erlangen, Germany =================================================================== Symposium: Computer Evaluation of Synthetic Feasibility ACS Division of Computers in Chemistry Aug. 20-24, 1995 Chicago, IL There has been an explosive rise in the number of 3D structures of biomacromolecules and in the number of computer programs that design molecules that bind to a macromolecule of known 3D structure. These accomplishments highlight a new challenge: how to distinguish, in the multitude of designed compounds, those that are relatively easy to synthesize. This symposium will feature the different strategies taken to attack this problem. It is hoped that it will not only inform others of the state-of-the-art but also stimulate other work on the problem. Invited speakers: o Johann Gasteiger, Universitat Erlangen-Nurnberg o Stephen Hanessian, University of Montreal o Peter Johnson, University of Leeds Do you have a contributed paper to offer? Can you suggest someone who might? The deadline for abstracts is April 15, however I would like to hear from potential speakers before then. Yvonne C. Martin Computer Assisted Molecular Design D-47E, AP10 2fl Abbott Laboratories 100 Abbott Park Rd. Abbott Park, IL 60064 martiny@abbott.com FAX: 708 937 2625 ======================================================================= 210th ACS National Meeting, Chicago, IL, USA CALL FOR PAPERS: Symposium Announcement: Interfacial Structure Sponsored by Division of Colloid and Surface Chemistry, Amer. Chem. Soc. Continuing Symposia on Surfactants and Association Colloids 20-25 August 1995 Contact: John Texter (Internet: Texter@Kodak.COM) Eastman Kodak Company, Rochester, New York 14652-3712, USA Telephone: 1-716-477-3019 FAX: 1-716-477-3029 The organization and distribution of solvents, solutes, and amphiphiles at and in the neighborhood of liquid/liquid, liquid/solid, and gas/liquid interfaces will be addressed in this international symposium. Experimental, theoretical, and simulation studies of the spatial organization of molecules at interfaces will be discussed. Overviews of major areas will be given in keynote lectures, and the breadth of current research efforts will be covered by invited and contributed papers. Experimental studies will include scattering, reflection, and diffraction methods, cryo electron microscopies, AFM, STEM, and conventional spectroscopies (NMR, IR, Raman). Theoretical studies will include applications of the theory of liquids, statistical mechanics, and statistical thermodynamics. Simulation studies will survey and illustrate the application of Monte Carlo and molecular dynamics to organization at interfaces, including micellar, microemulsion, and bilayer structure, tethered and untethered polymer organization at interfaces, and phase transitions at interfaces. Equilibrium and dynamical transport phenomena will be discussed, and the general topics will include advances in the structure of the double layer, organization in LB-type films, organization of adsorbates at electrodes, and perturbations to interfacial structure during two-body collisions. Titles and abstracts on ACS forms should be submitted by 15 March 1995. Contact John Texter earlier to review scope of contribution. American Chemical Society Computers in Chemistry Division Chicago Meeting, August 20-24 1995 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1995 to respective session or symposium chairpersons. * Computation in NMR Spectroscopy: Data Collection, Processing, Analysis, Refinement and Display - Dr. Mary Baum, Merck Research Laboratories,PO Box 2000, R50SW Rahway, NJ 07065-0900; Voice:(908)594- 6301; Fax: (908)594-1530; email: Mary_Baum@merck.com; Dr. Robert von Tersch, U.S. Army Medical Research Institute of Chemical Defense, Commander, USAMRICD, ATTN:SGRD-UV-PB/CPT R. L. von Tersch, Aberdeen Proving Ground, MD 21010-5425; Voice: (410)671-1309; fax: (410)671- 1960 ; email: vontersch_rl@mricd1.apgea.army.mil. * QSAR and Related Techniques - Dr. George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * Force Fields: Metholodogy and Parameterization - Dr. Kenneth Lipkowitz, Indiana University Purdue University, Indianapolis 46202; voice: (317)274-6883; email: lipkowitz@chem.iupui.edu. * New Parameters in Semi-Empirical Molecular Oribatal Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. . * Homology Model Building and Docking - Dr. Jeffrey Blaney, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: jeffb@chiremv.chiron.com. * Chemistry on the Infobahn - Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. * The Collaboratory- Dr. Douglas Smith, Concurrent Technologies Corporation, 1450 Scalp Avenue, Johnstown, PA 15904; voice: (814) 269-2545; fax: (814)269-2798; email: theochem@ctc.com Bioinformatics - Dr. Michael Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. Computational Evaluation of the Synthetic Feasibility of Compounds - Yvonne Martin,Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. ==========================================================ACS Symposium on Parameterisations in Semi-Empirical Theory Chicago ACS Meeting, August 20-24, 1995. Just to keep you up to date: Speakers: Walter Thiel, James Stewart, Karl Jug, Andreas Klamt, Michael Zerner, Andy Holder, Warren Hehre, Chris Cramer, Don Truhlar, Karl Freed, and Steve Dixon. The topics will cover a background of the current EHT, ZDO and NDDO parameterisations, for ground and excited states, for various basis sets, several solvation methods, and some future directions of all valence methods. It is anticipated that it will cover 1 1/2 days. I will post a more complete schedule later! See you there! Regards, -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- ========================================================= Call for Presentations Molecular Modeling in Environmental Chemistry Fall ACS meeting, 1995, Chicago IL Environmental and Computational Divisions Applications of molecular modeling calculations to problems in environmental chemistry We anticipate sessions on surfaces, organic and inorganic pollutants, reaction and toxicity mechanisms, and property predictions. We hope this symposium will provide a bridge between practicing environmental scientists and the computational community. Abstracts are due April 15, 1995 HOWEVER: We would like to hear from potential presenters before then, both to aid in planning and because publication is possible (we will not pursue this without polling possible presenters first). Organizers: Steve Cabaniss SCabanis@KentVM.Kent.Edu Dept. Chemistry, Kent State Univ., Kent OH 44242, (216) 672-3731 Sam Traina, Dept. Environmental Science Ohio State University, 2021 Coffey Rd. Columbus, OH 43210, (614) 292-9037 Krishnan Namboodiri nke@nesc.epa.gov Martin Marietta Services, (517) 894-7665 ================================================================ CALL FOR PAPERS =============== The Division of Chemical Information (CINF) of ACS is soliciting papers for a symposium on "Use of Chemical Information in Generating New Compound Leads" to be held at the 1995 Fall ACS Meeting in Chicago, August 20 - 25. The symposium will focus on the importance of chemical information in generating new leads in the biomedical, agrochemical and other areas. Presentations will discuss the availability of various data sources, online and inhouse, for the lead generation process. Manipulation of the data for modelling, structure-activity (property) relationship studies, synthesis planning and other activities to effectively generate new leads will be discussed. Papers describing the various approaches to lead generation, from traditional to building compound libraries, are solicited. If you are interested in contributing to this symposium, send a short summary highlighting the topics you wish to address and the length of your planned presentation by March 31, 1995, to the address listed below, preferrably by e-mail. Please, do not send your reply to the list. Papers describing any success stories are very welcomed; vendors are invited to present research- based papers but are asked to avoid sales pitches. You will be informed about the acceptance of your paper by April 10. Official ACS abstracts are due by April 30, 1995. Send your summary or any inquiries to: Guenter Grethe CINF Program Chairman c/o MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 Tel: (510) 895-1313, ext.1430 Fax: (510) 614-3652 e-mail: guenter@mdli.com =========================================================================== CALL FOR PAPERS =============== Symposium: Information Sources for Inorganic Chemistry ------------------------------------------------------ The Division of Chemical Information (CINF) of ACS is soliciting papers for a symposium on "Information Sources for Inorganic Chemistry" to be held at the 1995 Fall ACS Meeting in Chicago, August 20 - 25. Focus of the symposium: - available electronic and hardcopy sources - structural representation of inorganic compounds in electronic databases (2D and 3D) - manipulation of structural and property data from electronic sources, problems and solutions If you are interested in contributing to this symposium, send a short summary highlighting the topics you wish to address and the length of your planned presentation (20 - 30 min.) by March 31, 1995, to the address listed below, preferrably by e-mail. Please, do not send your reply to the list. Vendors are invited to present research-based papers but are asked to avoid sales pitches. You will be informed about the acceptance of your paper by April 10. Official ACS abstracts are due by April 30, 1995. Send your summary or any inquiries to: Guenter Grethe CINF Program Chairman c/o MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 Tel: (510) 895-1313, ext.1430 Fax: (510) 614-3652 e-mail: guenter@mdli.com ======================================================================= The Computers In Chemistry Division of the American Chemical Society will be holding a symposium on "Bioinformatics" at its national meeting to be held in Chicago, Aug 20-24, 1995. This symposium is directed at presenting the broad view of Bioinformatics as an integration of experiment and computation from biological, biochemical and biophysical studies to solve complex problems. Abstracts for presentations are being solicited which described tools and/or applications of these approaches in areas which may range from therapeutic and diagnostic development in pharmaceuticals and agriculture, to rational protein engineering, biological pathway analysis, genome linkage to disease, etc. We would like to have this symposium display bioinformatics as it is evolving beyond amino acid and nucleic acid sequence analysis. For more information, or to submit an abstract, please contact Dr. Michael N. Liebman, Director of Bioinformatics, Vysis, Inc., 3100 Woodcreek Drive, Downers Grove, IL 60515 (708) 271-7190 office; (708) 271-7008 fax mliebman@amoco.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From maciekb@hypnos.chem.pg.gda.pl Mon Jan 30 05:35:36 1995 Date: Mon, 30 Jan 95 11:34:53 +0100 From: maciekb@hypnos.chem.pg.gda.pl (Maciej Baginski) To: CHEMISTRY@ccl.net Subject: 95.08.21 Molecular Aspects of Chemotherapy Dear Netters, Please find enclosed the announcement of MAC'95 Symposium. The information below is part of the First Circular. Since some subjects of the Symposium is devoted to computer-aided drug design I am sending the announcement also to CCL list. Please note that the full information about MAC'95 is available through mosaic: http://www.pg.gda.pl/chem/mac95.html You can also use e-mail: mac@altis.chem.pg.gda.pl to order the Second Circular or to registrate. Sincerely, Maciej Baginski Department of Pharmaceutical Technology and Biochemistry Technical University of Gdansk Gdansk, Poland fax: (++48) 58-471993 e-mail: maciekb@altis.chem.pg.gda.pl begining of the Announcement ------------------------------------ 5th International Symposium on MOLECULAR ASPECTS OF CHEMOTHERAPY ******************************************************************* under the auspices INTERNATIONAL SOCIETY OF CHEMOTHERAPY organized by Committee on Drug Research Polish Academy of Sciences and Technical University of Gdansk Gdansk, Poland, August 21-24, 1995 GENERAL PROGRAM The Symposium is intended to bring together scientists representing different disciplines related to molecular aspects of chemotherapy: biorganic and physical organic chemists, biochemists, enzymologists, biophysicists, crystallographers, quantum chemists, clinicians. Molecular approaches to immune defense modulating agents, control of gene expression, etc. will also be included. While aimed primarily at problems of control in eukaryotic systems, prokaryotes will be included. The meeting should contribute to further development of a rational basis for drug design. SCIENTIFIC PROGRAM Five half-day sessions are scheduled for plenary and half-hour lectures by invited authorities. Several poster and oral presentation sessions are also planned. The following topics will be covered: - structural basis of biological properties of active agents - molecular mechanisms of drug-target interactions (nucleic acids, proteins and enzymes, membranes, etc.) - molecular mechanisms of selectivity of drug action - molecular mechanisms of drug resistance - new targets and drug prototypes - availability of drugs at target sites (transport, metabolic activation and inactivation, drug targeting) - rational drug design - bioorganic chemistry of immunomodulating agents The Proceedings, comprising the text of invited speakers, and extended abstracts of selected free communications, will be published in a special volume. ORGANIZING COMMITTEE E. Borowski (chairman) D. Sugar J. Konopa B. Lesyng M. Gniazdowski T. Kulikowski W. Rode M. Bontemps-Gracz (organizing secretary) INTERNATIONALY ADVISORY COMMITTEE F. Arcamone, Italy P. Borst, Holland J.A. McCammon, USA P. Janssen, Belgium A. Krayevsky, Russia L. Montagnier, France S. Omura, Japan W.H. Prusoff, USA A. Sartorelli, USA J.D. Williams, UK H. Zur Hausen, Germany ADDRESS FOR CORESPONDENCE 5th International Symposium on Molecular Aspects of Chemotherapy, c/o Department of Pharmaceutical Technology and Biochemistry Technical University of Gdansk 11/12 Narutowicza St, 80-952 Gdansk, POLAND Tel.: (++48) (58) 472523; Telex: 0512302; Fax: (++48) (58) 472694 e-mail: mac@altis.chem.pg.gda.pl http://www.pg.gda.pl/chem/mac95.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.08.21 Fundamental Principles of Molecular Modelling Date: Aug. 21 - 25, 1995 Fundamental Principles of Molecular Modelling ---ooOoo--- 21-25 August 1995 Skukuza, Kruger National Park, South Africa ---ooOoo--- An International Workshop organised by the South African Crystallographic Society in collaboration with the Small Molecules Committee of the International Union of Crystallography ----------- -- Small-molecule crystallography and molecular mechanics are the appropriate techniques for the study of molecular shapes, whereas electron density studies and quantum-mechanical modelling provide the link with material properties. This is not an historical accident, but a dictum of basic theory. Molecules, with both classical and non-classical character, exist at the quantum limit. -- The African term to describe a meeting of scholars to analyse a problem from all angles is an "Indaba". This Indaba is meant to introduce young crystallographers and structural chemists to molecular modelling. I also provides an opportunity for the more experienced scientist to see wild Africa, perhaps for the first time. -- The main theme of the workshop will be the relationship between experimental observation and theoretical interpretation. Hands-on demonstration of important molecular modelling packages and the Cambridge Crystallographic Database will be presented. -- The following persons have indicated their willingness to appear as speakers (this list is neither complete, nor final) : F.H. Allen, Cambridge J.F. Ogilvie, Taipei P. Holland, Paris E. Osawa, Toyohashi K. Lipkowitz, Indianapolis B. Sutcliffe, York -- The conference will be held in one of the most famous national game parks of Africa: the Kruger National Park. The Park is home to -amongst others- 147 species of mammals, including the hunter's Big Five: lion, elephant, rhinoceros, buffalo and leopard. -- If you are interested in receiving the next circular, please write to: Small Molecules Indaba P.O. Box 7798 Pretoria 0001 South Africa or e-mail your name and postal address to yours truly, Jan L.M. Dillen Chairman, Organising Committee --------------------------------------------------------------------------- University of Pretoria Department of Chemistry E-mail : jdillen@scinet.up.ac.za Pretoria 0002 Tel : + 27 12 420 2527 South Africa Fax : + 27 12 43 2863 --------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Feb 10 09:22:23 1995 Date: Fri, 10 Feb 95 15:01:36 EST From: "Dr. Dave Winkler" Subject: 95.08.27 International Molecular Design conference To: aschin-list@nuscc.nus.sg, chminf-l@iubvm.ucs.indiana.edu, M O L E C U L A R D E S I G N D O W N U N D E R AUGUST 27 - SEPTEMBER 1 1995 CAIRNS INTERNATIONAL HOTEL, CAIRNS, NORTH QUEENSLAND, AUSTRALIA This meeting is the 14th Annual Conference of the Molecular Graphics and Modelling Society (MGMS) presented in 1995 in conjunction with the 12th Conference of the Medicinal and Agricultural Chemistry Division of the Royal Australian Chemical Institute (RACI). Note that the venue has changed from the earlier posting due to a larger than anticipate response. SCIENTIFIC PROGRAM ------------------ The program consists of sessions covering five technology areas and five target areas: Chemical Similarity and Biological Diversity --------------------------------------------- Keynote Speaker: Dr. Jeffery Blaney, Chiron Corporation, USA Macromolecular Assemblies: the Supermodels of Molecular Design -------------------------------------------------------------- Keynote speaker: Dr. Phoebe Stewart, UCLA, USA Neural Nets and Fuzzy Sets -------------------------- Keynote speakers: Dr. David Livingston, Consultant, UK Dr. Gerry Maggiora, Upjohn Pharmaceuticals, USA Molecular Recognition --------------------- Keynote speakers: Dr. Barry Honig, Columbia University, USA Dr. Regine Bohacek, Ciba-Geigy, USA Molecular Dynamics: Deciphering the Data ----------------------------------------- Keynote Speaker: Dr. David Osguthorpe, University of Bath, UK Harnessing the Potential of Natural Products -------------------------------------------- Keynote speaker: Dr. Joe Baker, Australian Institute of Marine Science, Australia The Future of Peptidomimetics ----------------------------- Keynote speaker: Prof. Garland Marshall, Washington University, USA Glycoproteins and Glycobiology- New Wave Pharmaceuticals -------------------------------------------------------- Keynote Speaker: Dr. Peter Colman, Biomolecular Research Institute, Australia Focus on Australian Biomolecular Design and Development- Medicinal Targets -------------------------------------------------------------------------- Keynote Speaker: Prof. Graham Johnston, University of Sydney, Australia Focus on Australian Biomolecular Design and Development- Agricultural Targets ----------------------------------------------------------------------------- Keynote Speaker: Dr. George Holan, CSIRO Division of Chemicals and Polymers Australia CONFERENCE PROGRAM All sessions and functions will be held at the Cairns International Hotel beginning with the Welcoming Cocktail Party on Sunday evening and concluding Friday lunchtime. A Cruise to the Great Barrier Reef has been organized on Wednesday to be followed by a barbeque dinner in the evening. The Conference Dinner will be held on Thursday evening. The conference program includes oral and poster sessions. Oral papers will be presented in plenary sessions during the day. The Organizing Committee will select abstracts for oral presentation from the abstracts submitted with the registration form. Poster presentations are a major component of the scientific program with poster sessions on Monday, Tuesday and Wednesday evenings. INSTRUCTIONS FOR PREPARATION OF ABSTRACTS AND POSTERS Abstracts must be prepared for all presentations, both oral and poster. The original must reach the Conference Secretariat by May 15 for inclusion in the book of Abstracts that will be provided at the meeting. Two (2) camera-ready hard copies of the abstract should also be provided in the following style: - printed on one side of A4 bond white paper - 12pt Helvetica - 3cm margin on all sides - title in upper case - author(s) (full name) with presenting author indicated by * - the addresses of the authors - a single blank line should follow after the title, the authors' list and authors' addresses - full abstract in single spaced text All abstracts for oral presentation will be refereed. Successful presenters will be notified by June 15. Abstracts received after the May 15 deadline will not be considered. ADVICE TO SPEAKERS Audiovisual facilities will include dual standard 35mm slide projection, video and computer projection, overhead transparency projections and white boards. Speakers with other needs should contact the Conference Secretariat as soon as possible. POSTERS Posters will be presented on vertical, velcro-compatible panels 1 metre wide by 2.4 metres high. Posters may be viewed during the day but presenters will attend their poster during the assigned poster sessions on Monday, Tuesday and Wednesday evenings. REGISTRATION A registration form follows. Please complete the form and return along with your abstract and appropriate payment to the Conference Secretariat by May 15. Full registration entitles participants to the book of Abstracts, attendance at all sessions including the Sunday Welcoming Cocktail Party. The Wednesday evening BBQ and all morning and afternoon teas are also included. There are no single day registrations. Registration Fees (all prices are in Australian dollars: $1 = US$0.75) ----------------- Members (MGMS and RACI) $440 Non-members $520 Students $220 Late fee after May 15 $80 Conference dinner (Thursday) $50 Students are advised that they must complete the student section of the registration form to qualify for student rate. No registration fee will be charged for accompanying persons. STUDENT BURSARIES The MGMS provides financial assistance to students. Plese contact Dr. Mike Hann, Glaxo Research and Development (mmh1203@ggr.co.uk) before March 30 for details. The RACI is providing assistance for Australian students which includes free accomodation in Cairns and, if funds are available, some assistance with travel costs. For further details contact Prof. Peter Andrews, Centre for Drug Design and Development, University of Queensland (p.andrews@mailbox.uq.oz.au). CONFERENCE VENUE AND ACCOMODATION INFORMATION Sessions will be held in the Grand Ballroon of the Cairns International Hotel and poster sessions will be in the exhibition area and foyer outside exhibition area. A limited amount of accomodation has been reserved at this 5-star hotel for the conference. Check in is from 3pm. Cost: $175 per room, per night (max 2 adults/room) Block bookings have also been made at 4 other Cairns hotels: Reef Plaza: $115 per night, per room (4 min walk to conference venue) Rainbow palms: $115 per night, per room (20 min walk to conference venue) Rainbow Inn: $115 per night, per room (20 min walk to conference venue) Uptop Downunder: $45 per night, per room (max 4 adults/room) (10 min walk to conference venue) The above accomodation prices are room only. Delegates will allocated their choice of room on a first come first served basis. This is the peak season in Cairns and there are extremely heavy demands on accomodation in the city. Delegates are requested to pay a deposit by May 15 to secure accomodation. The above rates are only for conference attendees and their partners and are only available if booked through the registration form. TIMETABLE OF DEADLINES Student bursary applications 30 March Last day for early registration 15 May Submission of abstracts 15 May Last day for cancellations 30 July Opening of conference 27 August ADVICE FOR VISITORS Average temperature in North Queensland in late August is 21 C. Dress is usually light and casual. Hats, sunglasses and 15+ sunscreen are strongly recommended for protection from the sun. A valid passport with visa is required for entry into Australia by all visitors except New Zealanders. A variety of tours are available for accompanying persons. The official language of the conference is English. ---------------------------------------------------------------------------- R E G I S T R A T I O N F O R M 1. DELEGATE NAME AND ADDRESS DETAILS Name ____________________________________________________________________ Surname Title First name Position _________________________________________________________________ Organization ______________________________________________________________ Postal Address ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ State/province Postcode Country Telephone Work __________________________ Home ________________________ Fax __________________________ Email ________________________ Indicate membership MGMS ____ RACI ____ Preferred name for badge ______________________ Surname: __________________ Name of accompanying person (if badge required) ____________________________ Special dietary requirements ________________________________________________ 2. ACCOMODATION REQUIRED __ YES __ NO Please indicate your choice of hotel and room type Cairns Internat Hotel __ Reef Plaza __ Reef Inn __ Uptop Downunder __ $175/room/night $115/room/night $115/room/night $45/room/night Max 2 adults/room except Uptop Downunder which is 4/room Room type SINGLE __ TWIN SHARE __ DOUBLE __ 4 SHARE __ Sharing with (if applicable) ________________________________________________ Arrival date _______ Aug 1995 Estimated arrival time ______________ Number of nights accomodation required _______ Estimated departure date _____ NOTE: Rooms will not be held after 6pm on arrival date unless hotel advised 3. ABSTRACTS I wish to submit and abstract __ YES __ NO I would be prepared to make an oral presentation if selected __ YES __ NO Abstracts for all presentations should be submitted with this registration form 4. DELEGATE REGISTRATION Registration After 15 May MGMS/RACI Members $440 $520 $ ___________ Non-members $520 $600 $ ___________ Students $220 $300 $ ___________ Accomodation deposit (rate for 1 night) $ ___________ Conference dinner (31 August) _____ tickets @ $50 $ ___________ Reef Cruise (30 August) _____ tickets @ $110 $ ___________ (I am/am not interested in an introductory dive/certified dive) Extra tickets for accompanying persons only (free for registrants) Welcoming cocktail party (27 August) ____ tickets @ $25 $ ___________ Tropical BBQ (30 August) ____ tickets @ $25 $ ___________ TOTAL PAYMENT ENCLOSED $ ___________ Please note that registrants after 15 May may not be supplied with satchels and abstract books Payment to be made in Australian dollars by cheque or money order drawn on an Australian bank, PAYABLE TO: "Molecular Design Down Under Conference" and mailed to arrive at the following address by 15 May 1995 Molecular Design Down Under Conference Phone +61 7 369 7866 c/o Organizers Australia Fax +61 7 367 1471 PO Box 1237 MILTON QLD AUSTRALIA 4064 Send email via Ruth Drinkwater, Centre for Drug Design and Development, University of Queensland (R.Drinkwater@mailbox.uq.oz.au) 5. STUDENT REGISTRATION I certify I am currently enrolled as a full-time student at ___________________ _______________________________ for a _________________________ degree course. Signature ________________________ Supervisor's information Name ___________________________________________________ Address ___________________________________________________ ___________________________________________________ Phone _____________________________ Fax ___________________________ Email _____________________________ Supervisor's signature ______________________ The student accomodation to be provided by the RACI will be at "Uptop Downunder" ------------------------------------------------------------------------------- Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From CHERM@FRCPN11.IN2P3.FR Mon Dec 12 03:29:47 1994 Date: Mon, 12 Dec 94 09:28:52 MET From: Henry Chermette Subject: 95.08.29 Int. Conf on Applications of DFT to Chem & Phys. To: chemistry@ccl.net 6th INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL THEORY IN CHEMISTRY AND PHYSICS AUGUST 29th - SEPTEMBER 1st 1995 PARIS (FRANCE) FIRST CIRCULAR The 6th edition of the International The SECOND CIRCULAR, containing Conference on the Applications of informations about registration the Density Functional Theory in fees, possible financial support Chemistry and Physics will be held in and accomodation, will be mailed Paris, August 29th - September 1st 1995. at the end of February 1995 to The meeting aims to bring together all who have returned the attached scientists interested in the basic pre-registration form before aspects of the theory, methodological January 15th 1995. developments and applications in The Scientific Program will include chemistry, biochemistry and physics. plenary lectures, oral contributions and a poster session. To receive the next mailing, return the questionnaire by mail or fax to: Dr. A. Goursot Ecole de Chimie 8, rue de l'Ecole Normale 34053 Montpellier, Cedex France fax: (33)-67 14 43 49 e-mail: dft95@frmop22.cnusc.fr The following speakers have already Scientific Committee agreed to present an invited paper: A. Bencini, Univ. Firenze (I) A. St-Amant (Canada) C. Daul, Univ. Fribourg (CH) E. J. Baerends (The Netherlands) W. Kohn, Univ. California (USA) R. Car (Switzerland) J. A. Pople, Northwestern Univ. (USA) D. Case (U.S.A.) N. Russo, Univ. Calabria (I) M. Cohen (U.S.A.) V. Smith, Queen's Univ. (CA) P. Fantucci (Italy) T. Ziegler, Univ. Calgary (CA) B. Johnson (U.S.A) M. Levy (U.S.A.) Organizing Commette R. Parr (U.S.A) M. Allavena, Univ. Paris VI J. Perdew (U.S.A.) C. Bureau, CEA, Paris D. Salahub (Canada) H. Chermette, Univ. Lyon I K. Schwartz (Austria) A. Goursot, ENSC, Montpellier C. Umrigar (U.S.A) J. Langlet, Univ. Paris VI J. Weber (Switzerland) C. Mijoule, Univ. Paris VI W. Yang (U.S.A.) A. Savin, Univ. Paris VI Complementary information can also be asked to: H. Chermette: cherm@frcpn11.in2p3.fr A. Goursot: dft95@frmop22.cnusc.fr C. Mijoule: cm@dim.jussieu.fr _____________________________________________________ DFT 95 pre-registration form Paris, August 29 - September 1, 1995 Name Affiliation Address Fax E-mail Probability of attending 90% 50% 10% Number of accompanying persons [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From tamasgunda@ccl.net Sat Jan 14 12:29:12 1995 From: "Tamas E. Gunda" To: chemistry@ccl.net Date: Sat, 14 Jan 1995 18:27:44 +1 Subject: 95.09.01 5th Int. Conf. on Synthesis of Antibiotics First Announcement 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products Debrecen (Hungary) September 1-6, 1996 The Organizing Committee has the pleasure to announce the "5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products" which, following previous meeting in Aussois (France), Oiso (Jap n), Banz (Germany) and Nashville (USA) will be held in Debrecen (Hungary) at the Lajos Kossuth University, from September 1 (Sunday) to September 6 (Friday), 1996. The conference will feature plenary lectures, invited lectures and a poster session. The purpose of the program is to bring experts together and up to date on the developments of topics including isolation, structural elucidation, total synthesis, chemical or biochemical modification and SAR of antibiotics and related natural products of biological importance. In order to provide you with a meaningful personal scientific atmosphere, attendance of the Symposium is limited to approximately 300 conferees. The conference site, Lajos Kossuth University, is situated in the green belt forest area of Debrecen, the second biggest city of the country, the economic, intellectual and artistic center of Eastern Hungary.With its historical, cultural and religious relics the 631-year old Calvinist town offers plenty of sights to the visitor. Thirty kilometers away from the city the Hortobagy National Park attracts people with the ancient flora and fauna of the Great Hungarian Plain and the "puszta". The guests are also invited to the cellars of Tokaj, to taste the famous Hungarian wines. In the university campus a quiet environment is provided to the conferees for scientific discussions, and there are many opportunities for recreation on the sport grouds and in the world famous medicinal spa of the "Big Forest". Located 230 km east from Budapest, the capital of Hungary, Debrecen is easily accessible from the Budapest International Aiport by train, car or in chartered buses. For more information please, write to: Prof. Ferenc Sztaricskai President of 5th ICSA Research Group of Antibiotics of the Hungarian Academy of Sciences, P.O.Box 70, H-4010 Debrecen, Hungary Telefax: (+36-52) 310 936 E-mail: antibiotics@tigris.klte.hu Preliminary Registration Form To receive further infomation on the 5th International Conference on Chemical Synthesis of Antibiotics and Related Microbial Products, please, return a card to the address above with the following data: NAME:__________________________________________________ ADDRESS:_______________________________________________ FAX:___________________________________________________ I am interested in atten- I intend to I plan to bring ding the conference___ present a poster__ ___guest(s). ***************************************************************************** Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ***************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl@ccl.net Wed Jun 15 09:53:40 1994 Subject: 95.09.03 Molecular Quantum Mechanics: Methods and Applications From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Date: Thu, 14 Jul 1994 17:15:46 +0100 (BST) Date: Sept 3-7, 1995 [Thu Jul 6 11:21:57 1995]: > We have now reached the limits imposed by lecture theatre size and > college accommodation, so we are unable to accept any further > registrations. My apologies if you intended to come but didn't > get round to registering! Molecular Quantum Mechanics: Methods and Applications An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt 3-7 September 1995 St Catharine's College University of Cambridge Cambridge, England Co-Chairmen: N.C. Handy (Cambridge) and H.F. Schaefer (Georgia) Organiser: R.H. Nobes (Canberra and Cambridge) FINAL ANNOUNCEMENT AND REGISTRATION FORM This major international conference celebrates forty years of ab initio polyatomic quantum chemistry, marking the 40th anniversary of the submission for publication of the paper 'Automatic Fundamental Calculations of Molecular Structure' by S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt. This paper was published in Nature, volume 178, page 1207 in 1956. Frank Boys was a pioneer of towering stature in computational chemistry and this was arguably his most important paper. Isaiah Shavitt has been the most successful of Boys' PhD students from the 'heroic' years (the 1950s) and is approaching retirement as Professor of Chemistry at Ohio State University. The conference will consist of six historical lectures, 30 plenary lectures and three contributed poster sessions. Proceedings of the conference will be published as a special issue of the Journal of Physical Chemistry. Scientific/Historical Lectures ------------------------------ R.G. Parr: The Life of Samuel Francis Boys 1911-1972 G.G. Hall: Computational Chemistry in Cambridge 1947-1963 I. Shavitt: Gaussian Orbitals and Configuration Interaction N.C. Handy: The Science of Samuel Francis Boys 1964-1972 U. Kaldor: Isaiah Shavitt 1925-1967 R.M. Pitzer: Isaiah Shavitt 1967-Present Plenary Lecturers ----------------- R.Ahlrichs (Karlsruhe) J. Almlof (Minnesota) R.D. Amos (Cambridge) R.J. Bartlett (Florida) A.D. Buckingham (Cambridge) E.R. Davidson (Indiana) B. Delley (Zurich) P.M.W. Gill (Massey) W.A. Goddard (Cal Tech) R.S. Grev (Kentucky) T. Helgaker (Oslo) B.A. Hess (Bonn) R. Hoffmann (Cornell) M. Karplus (Harvard) P.J. Knowles (Sussex) W. Kutzelnigg (Bochum) T.J. Lee (NASA Ames) J.M.L. Martin (Antwerp) J. Olsen (Lund) J.A. Pople (Northwestern) P. Pulay (Arkansas) L. Radom (Canberra) K. Raghavachari (AT&T Bell) J.E. Rice (IBM San Jose) B.O. Roos (Lund) D.R. Salahub (Montreal) J. Sauer (Berlin) G.E. Scuseria (Rice) P.E.M. Siegbahn (Stockholm) H.J. Werner (Bielefeld) Session Chairs/Discussion Leaders --------------------------------- C.W. Bauschlicher (NASA Ames) T.H. Dunning (Battelle Northwest) B. Liu (IBM San Jose) K. Morokuma (Emory) S.D. Peyerimhoff (Bonn) P.R. Schleyer (Erlangen) L. Adamowicz (Arizona) G.B. Bacskay (Sydney) A.D. Becke (Queens) P. Botschwina (Gottingen) R.J. Boyd (Halifax) P. Carsky (Prague) D.P. Chong (Vancouver) J. Cioslowski (Florida State) R. Colle (Pisa) D. Cremer (Goteborg) M. Duran (Girona) G.B. Fitzgerald (Cray Research) M.J. Frisch (Gaussian, Inc.) J. Gauss (Karlsruhe) M.F. Guest (Battelle Northwest) R.J. Harrison (Battelle Northwest) M. Head-Gordon (Berkeley) H.F. King (Buffalo) W. Koch (Berlin) H. Lischka (Vienna) W. Meyer (Kaiserslautern) J. Oddershede (Odense) P. Palmieri (Bologna) A.P. Rendell (Daresbury) M.A. Robb (London) P. Rosmus (Frankfurt) H.B. Schlegel (Wayne State) P.R. Taylor (San Diego) W. Thiel (Zurich) M. Urban (Bratislava) Registration Fees ----------------- The registration fee is 100 pounds (or $150) before 1 March 1995 150 pounds (or $225) before 1 June 1995 200 pounds (or $300) after 1 June 1995 Accommodation ------------- Single room accommodation (including all meals) is available at St Catharine's College at a total cost of 200 pounds (or $300). College accommodation is limited to 300 persons on a first-come first-served basis. There are no double rooms available at St Catharine's but there are sets of adjacent rooms which may be requested for two people at an all-inclusive cost of 400 pounds (or $600). It is not possible to separate the charges for accommodation and meals for residents of St Catharine's. Those wishing to stay in alternative accommodation may purchase a meal package (four dinners and four lunches including the banquet) at a cost of 100 pounds (or $150). Those opting not to stay at St Catharine's will be sent a list of hotels with the registration confirmation and will be required to make their own reservation. Banquet ------- A reception and banquet will be held on the evening of Wednesday 6 September. Accompanying Persons -------------------- A social program will be arranged for accompanying persons. No registration fee is required. Travel and Local Arrangements ----------------------------- There is an hourly bus service from Heathrow to Cambridge (21 pounds return) and there are regular trains between Cambridge and London. Details will be sent with the registration confirmation. Contributed Posters ------------------- An abstract not exceeding one page in length will be required by 1 June 1995. Details of poster boards will be sent with the registration confirmation. Payment ------- Payment for registration and accommodation/meals should be included with the registration form. Payment may be made by cheque (in British pounds or US dollars and payable to 'Molecular Quantum Mechanics') or by credit card. Correspondence -------------- All correspondence concerning the conference should be addressed to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Phone +44 223 336384 Fax +44 223 336362 E-Mail nobes@theor.ch.cam.ac.uk ____________________________________________________________________ Molecular Quantum Mechanics: Methods and Applications Registration Form Please type or print and return to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Fax +44 223 336362 Last name: ______________________________________________________ First name: _____________________________________________________ Mailing address: ________________________________________________ __________________________________________________________________ __________________________________________________________________ Telephone: ______________________________________________________ Fax: ____________________________________________________________ E-mail address: _________________________________________________ Name to appear on badge: ________________________________________ Affiliation to appear on badge: _________________________________ Do you wish to present a poster? Yes/No If so, please give a title: _____________________________________ __________________________________________________________________ (An abstract not exceeding one page in length should be sent by 1 June 1995.) Registration fee (before 1 March 1995) 100 pounds or $150 Registration fee (before 1 June 1995) 150 pounds or $225 Registration fee (after 1 June 1995) 200 pounds or $300 ______ Accommodation at St Catharine's (inclusive of meals) Single room @ 200 pounds or $300 ______ Two adjacent rooms @ 400 pounds or $600 ______ Meal packages (not applicable for residents of St Catharine's) @ 100 pounds or $150 ______ Total Payable ______ Dietary restrictions/special requirements: ______________________ __________________________________________________________________ I am paying by (please circle) Cheque Mastercard Visa Cheques (in British pounds or US dollars) should be made payable to Molecular Quantum Mechanics If paying by credit card: Name of cardholder __________________________ Expiry date ________ Card number _________________________________ Amount ________ pounds [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Mon Jul 24 13:48:03 1995 From: "Wayne Huang" Date: Mon, 24 Jul 1995 10:47:33 -0700 To: chemistry@ccl.net Subject: 95.09.06 Computational Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ September 6-8, October 11-13 & November 8-10, 1995 Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide molecular modeling demostration, hands-on experience using a wide selection of experiments, as well as ample of time to explore your own chemistry. Visualization and animation techniques will also be presented for both educational and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods; _/ _/ o Assessment of range and performance of their _/ _/ applications; _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results; _/ _/ o Visualization and animation of structures and _/ _/ reactions. _/ _/ _/ _/ Schedule: September Workshop: Sept. 6-8, 1995 _/ _/ October Workshop: Oct. 11-13, 1995 _/ _/ November Workshop: Nov. 8-10, 1995 _/ _/ _/ _/ Instructors: Lecture Section - Prof. Warren J. Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Textbooks: o "Short Course in Modern Electronic Structure _/ _/ Theory", Warren Hehre, 1995. _/ _/ o "Chemistry with Computation", Warren Hehre and _/ _/ Wayne Huang, 1995. _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Lonnie Burke, Alan Shusterman, William Pietro _/ _/ Warren Hehre, 1993. _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ o "CD-ROM: Visualization of Chemical Structures _/ _/ Reactions", Thomas Hehre, Lonnie Burke, _/ _/ Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, four computational _/ _/ textbooks and animated CD-ROM, all breakfasts and _/ _/ lunches. _/ _/ _/ _/ Information: Workshop Web Page:http://wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ This workshop is also available on site upon request, although the format could be varied. Please contact us for more information. We have been providing these monthly workshops in house and on-site around the world for the past three years. Special thanks to participants and people who have helped to organize and support the workshops in the past. "What I hear I forget; What I see I remember; What I do I know." -- Chinese Proverb -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | /--- ----\ /---/ ---\ ----- /---/ /| / | | Computational Chemist | \ / / / / / / / / / / | / | | Wavefunction, Inc. | \ /---/ /---/ /---/ / /---/ / | / | | huang@wavefun.com |---/ / / / / \ / / / / |/ | +---------------------------------------------------------------------+ | Wavefunction, Inc., 18401 Von Karman, Suite 370, Irvine, Ca 92715 | | Telephone: (714)955-2120 Fax: (714)955-2118 http://wavefun.com | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From hs@ccl.net Thu Feb 2 10:06:19 1995 From: "Hellfried Schreiber" Date: Thu, 2 Feb 1995 16:04:44 +0100 Subject: 95.09.17 Int.Conf. Molecular Structural Biology To: chemistry@ccl.net >> INTERNATIONAL CONFERENCE ON MOLECULAR STRUCTURAL BIOLOGY << Organized by the Austrian Chemical Society Vienna (Austria), September 17-20, 1995 TOPICS: 1) The Impact of Molecular Biology on Structural Biology 2) Biomolecular Structure Determination a) X-Ray Diffraction b) NMR Spectroscopy 3) Dynamics and Function of Biomolecules 4) Computational Methods 5) Protein Engineering and Design VIENNA: The organisers would like to invite you to a new conference in the rapidely expanding field of molecular structural biology. The conference will take place in Vienna, home of waltz, the capital of a fomrer great empire, one of the three centres of the United Nations and a leading host city in the world for important meetings and conferences. Scientific topics to be presented at this conference will highlight the state-of-the-art in biomolecular structure determination in its context of molecular biology, medicine and pharmacology. Scientists from both basic and industrial research are highly welcome to present their results to an interested and enthusiastic audience. In addition to the conference itself, you could take time to explore the wonderful city of Vienna, perhaps wandering through the elegant parks in their autumnal colours before soaking up the rich atmosphere of the renowned Viennese cafes. A reception with the mayor in the historic Rathaus at the end of the first day of presentations will provide a taste of the rich Viennese culture waiting to be discovered. ORGANISING COMMITTEE: A.Kungl, P.Andrews, B.Habermann, H.Schreiber, A.Schrenk SCIENTIFIC COMMITTEE: Chairman: P.Schuster M.Breitenbach, C.Kratky, P.Andrews, H.Schreiber A.Kungl IN COOPERATION WITH Austrian Academy of Sciences Federal Ministry of Economy Federal Ministry of Science and Research SPONSORED BY Wirtschaftskammer Oesterreich SCIENTIFIC PROGRAMME: The scientific programme is designed to cover a broad range of disciplines in molecular structural biology. Topics will be presented in the form of plenary lectures, posters, discussions and exhibitions. Sunday, (17.9) ----------------------------------------------------------------------------- Registration Welcome Cocktail Honory Lecture by H.Neurath Monday, (18.9) ----------------------------------------------------------------------------- 1. The impact of Molecular Biology on Structural Biology C.Cantor (USA) "Application of Streptavidin and Genetically Engineered Variants" T.Blundell (GB) "Protein Super Families: Genome Analyses and Drug Discovery" 2. Biomolecular Structure Determination a) X-Ray Crystallography R.Huber (D) "Proteolytic Enzymes and Their Natural Inhibitors - New Functions and New Structures and No End in Sight" M.Walkinshaw (CH) "Structures and Biological Implications of Series of Cyclophilin-Cyclosporin Crystal Complexes" I.Schlichting (D) "Ligand Binding in Heme Proteins Studied by Kinetic X-Ray Crystallography" Tuesday (19.9.) ----------------------------------------------------------------------------- b) NMR Spectroscopy O.Jardetzky (USA) "Flexibility and Function in a DNA Binding Protein - the Trp-Repressor of E.Coli" P.Roesch (D) "The Structure of Iron-Sulfur Proteins in Solution" C.Dobson (GB) "The Structural Basis of Protein Folding" 3. Dynamics and Function of Biomolecules J.Lakowicz (USA) "Fluorescence Spectroscopic Studies of the Structure and Dynamics of Biomolecules" W.Kuehlbrandt (D) "Structure Determination of Membrane Proteins by High-Resolution Electron Microscopy" H.Frauenfelder (USA) "Dynamics and Function of Biomolecules" Wednesday (20.9.) ----------------------------------------------------------------------------- 4. Computational Methods M.Karplus (USA) "Simulations of Protein Folding From the Native to the Denatured State and Back Again" J.Skolnick (USA) "A Hierarchial Approach to the Prediction of Protein Structures" H.-J.Boehm (D) "New Computational Tools for Structure Based Drug Design" 5. Protein Engineering and Design A.Fersht (GB) "Pathways of Protein Folding" L.Presta (USA) "Protein Engineering of Immunoglobulins and Immunoglobulin-Like Domains" M.Mutter (CH) "De Novo Protein Design" CALL FOR POSTERS ----------------- All those intending to participate in the conference are invited to submit posters presenting original work. Abstracts prepared according to the instructions given below should arrive NOT LATER THAN AUGUST 7th, 1995. The authors will be informed about the provisional acceptance in July, 1995. The presentation of the posters will be finally approved and thus the contribution included in the Book of Abstracts when at least one of the registers before August 1st, 1995. Contributors of outstanding posters will be chosen by the scientific committee to give a 20 minute lecture. Abstracts: Camera-ready single-page abstacts of posters should start with the title of the contribution followed by the author(s) name(s), affiliation(s) and address(es). Abstracts must be typed within an area 16cm wide and 24cm long, centred on a sheet of (about) A4 size (210mm x 297mm). The chosen topic must be assigned by stating its title (see list of topics) in the top right margin. The abstracts should be sent unfolded to the conference secreteriat. Proceedings: Invited lectures presented at the conference will be published in book form. All authors will receive in due course instructions for preparing the manuscript (for type-setting, not camera-ready). The deadline for submitting manuscripts is June 30, 1995. Posters: The size of the posters board is 0.9m (width) x 1.5m (height). All posters will be numbered according to their order in the book abstracts. Thumbtacks, tape and markers will be available in the poster area. Head of Scientific Committee: P.Schuster GENERAL INFORMATION: -------------------- EXHIBITON An exhibition of instruments, accessories, software, literature and other items is planned. Companies interested in displaying their products are kindly requested to contact the conference secretariat. INDUSTRIAL SATELLITE MEETING A half day industrial symposium is planned. Those companies who are interested in presenting up-to-date results obtained on their products in the form of 20 minute lectures are kindly requested to contact the conference secretariat. SOCIAL EVENTS The conference will be opened by the welcome cocktail and buffet in the rooms of the Austrian Bundeswirtschaftskammer on Sunday evening, September 17. On Monday, September 18, the mayor of Vienna will invite the conference participants to the historical Viennese Rathaus. A piano concert will take place on Tuesday, September 19, in the hall of the Austrian Gewerbeverein. A farewell evening at a typical Austrian wine tavern is planned for the evening of Wednesday, September 20. Activities for accompanying persons will include cultural events and visits to places of general interest. REGISTRATION To enjoy the early rates, please complete the enclosed Registration Form and send it to the conference secreteriat before August 1, 1995. Registration Fees: before August 1 after August 1 Regular Participant 4000 ATS 4500 ATS GOeCH Member 3500 ATS 4000 ATS Student 2000 ATS 2300 ATS The registration desk will be open from 2 p.m. on Sunday, September 17. The registration fee includes the Book of Abstracts, the welcome cocktail and buffet, the invitation to the Viennese Rathaus, a ticket for the piano concert, coffee breaks and tram tickets. ! Meals and accomodation are not included in the registration fee! Tickets for lunch will be available for 190ATS/meal/person (see Registration Form). For accomodation please fill in and return the enclosed flyer of the travel agency MONDIAL CONGRESS to the address given. Remittance of Fees: Remittance must be made in Austrian Schillings (ATS) payalbe to the Gesellschaft Oesterreichischer Chemiker, Abeitsgruppe Biophysikalische Chemie, account number 0043-19265/o4 at Bank Creditanstalt, banking code 11000. Payment is also accepted by sending (Euro-)Cheque to the conference secreteriat or by filling in the credit card form (Visa, Euro/Mastercard, Dinersclub and American Express are accepted). All charges due to bank transfer have to be paid by the sender. The sender's name and address have to be marked clearly on every remittance. Canellation: Applications may be cancelled up to August 15, in which case 85% refund of fees already paid will be made. It will not be possible to offer any refunds if cancellations are received after that date. Key dates: --------- June 30 deadline for submitting poster abstracts and manuscripts August 1 deadline for early registration fee August 15 deadline for cancellation Location: --------- Wirtschaftskammer Oesterreich (Julius Raab Saal) Wiedner Hauptstrasse 63 A-1040 Vienna Conference Secretariat: ---------------------- Gesellschaft Oesterreichischer Chemiker AG Biophysikalische Chemie Dr. Andreas Kungl Nibelungengasse 11 A-1010 Wien, Austria Tel.: (43) 1 587249 FAX.: (43) 1 587966 e-mail: msb95@helix.mdy.univie.ac.at _______________________________________________________________________________ REGISTRATION FORM: Surname........................First Name .....................Title........... Institution/Company............................................................ Departement.................................................................... Street....................................Town................................. Country...................................Post Code............................ Tel.Nr....................................Fax Nr............................... e-mail......................................................................... I am a(n) ...Abstract Submitter ...Invited Speaker ...Regular Participant ...GOECH-Member ...Student Title of Poster/Lecture........................................................ ............................................................................... ...I will require ...Mo ...Tue ...Wed lunch tickets (190 ATS/meal/person) (Payment should accompany registration) Method of Payment: ...Bank Transer to Bank Creditanstalt account number 0043-19265/04, bank code 11000 ...(Euro-)Cheque payalbe to Gesellschaft Oesterreichischer Chemiker, 'International Conference on Molecular Structural Biology' ...Credit Card ...Visa ...Euro/Master ...American Express ...Diners Club Card Number..................Expiry Date...................... signature of the cardholder .................................. Date........................Signature.......................................... _______________________________________________________________________________ _______________________________________________________________________________ _______________________________________________________________________________ International Conference on Molecular Structural Biology Bundeswirtschaftskammer, Vienna, September 17-20, 1995 Hotel Accomodation, All-Inclusive Flight Arrangements, Social Program for accompanying persons REGISTRATION FORM Please return a copy of the completed form to: MONDIAL CONGRESS Faulmanngasse 4 A-1040 Vienna Tel: (43) 1 588 04 -113 or -115 Fax: (43) 1 586 91 85 Mr.... Mrs.... Acad.Degree:..........First Name:................Family Name:................ Dept./Inst.:.......................Street:................................... Postal Code:..........City:......................Country:.................... Phone:.............................Fax:...................................... Hotel Accomodation ...single room ...double room deposit ...Category***** ATS 2170 2530 ATS 2500 ...Category**** ATS 1360 to 1600 1980 to 2110 ATS 2000 ...Category*** ATS 690 to 1050 890 to 1650 ATS 1000 ...Summerhotels*** ATS 550 to 600 760 to 800 ATS 500 ...Summerhotels** ATS 260 400 ATS 500 Date of arrival:.......... Date of departure:.......... Hotel deposit: ATS______ To secure your hotel reservation we kindly ask you to provide us with the deposit listed above. Mondial Congress will be glad to make individual offers for any other hotel upon request. To enable us to book a room for you, please return the attached form and remit the requested deposit by August 4, 1995. You will receive written conformation of your reservation. Shoud the desired hotel category no longer be available, we will do our utmost to offer similar accommodation. This may, however, mean a change of price category. ... Please send me information about the all-inclusive-flight-arrangements (see program) and idicate date of arrival, date of departure and place of departure. Terms of Hotel Cancellation: In case of cancellation or change in bookings, a minimum fee of ATS 500 /person will be charged. For cancellation after August 4, 1995, the hotel deposit will be forfeited. Cancellations or changes must be made in written form. PROGRAM FOR ACCOMPANYING PERSONS No. of Persons ... 'Historical Vienna', Monday, Sept. 18, 1995 ______________ ATS 320 ... 'Art Noveau in Vienna', Monday, Sept. 18, 1995 ______________ ATS 340 ... 'Excursion to the Danube Valley Wachau', Tuesday, Sept. 19, 1995 ______________ ATS 690 ... 'City Walk with a visit to a Viennese Coffee House', Wednesday, Sept. 20, 1995 ______________ ATS 430 EVENING PROGRAM ... Farewell Evening at an Austrian wine tavern "Heurigen", Wednesday, Sept. 20, 1995 ______________ ATS 590 GRAND TOTAL ATS_________ TERMS OF PAYMENT ... remittance to our bank account no. 107-109-499 with the Bank Austria, Wiedner Hauptstrasse, A-1040 Vienna, bank code 12000 "free of charge with the beneficiary" ... send a Eurocheque to MONDIAL CONGRESS, Faulmanngasse 4, 1040 Vienna, together with a copy of the registration form ... Credit Card (please make sure that this form is signed by the credit card- holder) ... Diners Club ... American Express ... Euro/Mastercard ...Visa Credit Card No.:...............................Expiry Date:.............. Signature of the cardholder:.............................................. Date:____________________________ Signature:___________________________________ _______________________________________________________________________________ ALL INCLUSIVE FLIGHT ARRANGEMENTS MONDIAL CONGRESS, in cooperation with the Austrian Airlines and other IATA-carriers is in a position to offer moderately priced all-inclusive flight arrangements to the participants of this congress. These arrangements include the following services: Roundtrip, economy class on regular flights, 20kg (44lbs) luggage allowance, 5 nights, accomodation at **** or *** category hotels in double rooms with private bath and shower, breakfast, service charges, local taxes as well as the transfer airport - hotel. SOCIAL PROGRAM FOR ACCOMPANYING PERSONS September 18, 1995 ------------------ 'Historical Vienna' This tour will show you some of Vienna's most impressive sights including the Ringstrasse with the State Opera House, the National Museums, the Parliament, the City Hall, the Burgtheater, the University and the Votiv Church. Highlight of the tour is a visit to the imperial apartments of Schoenbrunn Palace, the former residence of the Austrian Emperors. On your way back you will pass Belvedere Palace. Duration: 9:00-12:00 Price per person, incl. bus, entrance fees and guide: ATS 320 September 18, 1995 ------------------ 'Art Noveau in Vienna' On this tour you will become acquainted with some of the most important and wellknown buildings of the "Art Noveau" era in Vienna, as well as with some of its great architecs, e.g. Otto Wagner, Josef Hoffmann or Adolf Loos. Highlight of this tour is a visit to the church "Kirche am Steinhof", which has been excellently restored only recently. Duration: 14:00-17:00 Price per person, incl. bus, entrance fees and guide: ATS 340 September 19, 1995 ------------------ 'Excursion to the Danube Valley Wachau' This trip takes you directly to Melk where you will visit the Benedictine Abbey with its famous library and ceiling-frescos. Lunch will be served in the "Stiftstaverne". After lunch we board the steamer going down stream to Duernstein. We round up our excursion with a city stroll through this pittoresque little town with its romantic narrow streets and the well known castle where King Richard Lionhearted was imprisoned. Duration: approx. 8h Price per person, incl. bus, guide, lunch and admission fees ATS 690 September 20, 1995 ------------------ 'City walk with a visit to a Viennese Coffee House' Walking tour through the Hofburg, the imperial winter residence of the Habsburg, and the Treasury, where the insignia of the Holy Roman Empire and the crown of the Austrian Empire illustrate European history. After the visit of the magnificent hall of the National Library, the tour will finish in a typical Austrian coffee shop, where you will taste a "Sachertorte" with coffee or tea. Duration: 14:00-17:00 Price per person, incl. guide, entrance fees, coffee and cake: ATS 430 September 20, 1995 ------------------ 'Farewell evening at an Austrian wine tavern - "Heurigen"' Departure 19:30 from the conference venue. The bus will take you to a wine tavern situated in one of the best known wine growing villages of Vienna. There you will spend an enjoyable evening at the end of this conference with a lavish dinner, wine and typical Viennese music. Duration: 19:30-23:00 Price per person, incl. dinner, 1/2l of wine, mineral water, musical entertainement and bus ATS 590 MONDIAL CONGRESS reserves the right to cancel the tours before the beginning of the congress, should the minimum number of 20 participants not be reached. All tours are subject to change! MONDIAL also offers tickets to concerts and plays in Vienna. If you are interested in some more information please do not hesitate to contact us. -- +-----------------------------------------------------------------------------+ | | | Hellfried Schreiber, Ph.D. | | | +---------------------------------------+-------------------------------------+ | | | | Institute for Theoretical Chemistry | | | Theoretical Biochemistry Group | Mail: hs@helix.mdy.univie.ac.at | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 | | | | +-----------------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Wed Jul 19 13:20:39 1995 From: P.Hindmarch@bristol.ac.uk (P. Hindmarch) Subject: 95.09.17 European Chemometrics Workshop '95 To: chem-all@mailbase.ac.uk Date: Wed, 19 Jul 1995 13:49:51 +0100 (BST) ADVANCE NOTICE The University of Bristol will host the annual 1995 Workshop in Chemometrics, in Bristol 17-22 September 1995. Programme includes Exploratory Data Analysis, Classification and Clustering, Regression, Process Control, Factor Analysis, Calibration, Experimental Design and QSAR. For further details contact Mrs C. Hutcheon School of Chemistry Uiversity of Bristol Cantock's Close BRISTOL BS8 1TS UK Tel +44 (0)117 928 9000 ext 4421 Fax +44 (0)117 924 1295 Email P.Hindmarch@bris.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mike@ibmchim1.ch.unito.it Fri Jan 27 08:42:15 1995 From: Date: Fri, 27 Jan 1995 13:44:41 +0100 Message-Id: <9501271244.AA14592@ibmchim1.ch.unito.it> To: chemistry@ccl.net Subject: 95.09.17 Electronic Structure of Solids, Torino Human Capital and Mobility Network DEVELOPMENTS AND APPLICATIONS OF THE HARTREE-FOCK METHOD IN MATERIALS SCIENCE Network School Hartree-Fock Theory of the Electronic Structure of Solids 17-27 September 1995, Villa Gualino, Torino, Italy Organizing Committee : Prof. R. Dovesi (Torino, Italy) Prof. P. D'Arco (Paris) Dr.V.R. Saunders (Daresbury, UK) Prof. W. Weyrich (Konstanz,Germany) AIM The aim of the school is to give the theoretical background to the Hartree-Fock method for the calculation of the electronic structure in periodic systems, together with practical instruction in the use of this technique. The target audience consists of postgraduate and postdoctoral chemists and physicists. The number of students will be limited to 35. The morning sessions will be devoted to presentations by experts in various aspects of the field, which are outlined below. The afternoons will be dedicated to practical sessions, where examples are worked through in detail, and relevant software demonstrated. The practical sessions will make use of on-site workstations, and other computers (CRAY YMP, CRAY C90, CRAY T3D) both within the University of Torino, and beyond (for example, specialist massively-parallel hardware in Bologna, Edinburgh and Daresbury). THE MORNING SESSION The topics for the morning sessions are as follows: - Crystalline geometry and symmetry. To include an explanation of space group notation. - Reciprocal Space. To include a discussion of Bloch's theorem and periodic boundary conditions. - Hartree-Fock theory under periodic boundary conditions. To include sampling of reciprocal space and the determination of the Fermi energy. - The treatment of exchange terms. The treatment of coulomb terms. - Selection and optimization of basis sets. - The exploitation of point and translational symmetry. - Direct versus orthodox implementations of the theory. - Implementation on parallel computers. - The Unrestricted Hartree-Fock scheme. - A posteriori correlation to the Hartree-Fock energy. - Implementation of a periodic LCAO density-functional scheme. - Defects and surfaces: supercell, embedded cluster and saturated cluster techniques. - The topological analysis of the electron density distribution. - Electron momentum distributions, Compton scattering experiments. - The calculation of X-ray structure factors. - The electrostatic potential and related quantities. - Elastic properties and phonons. - Crystal response theory - the dielectric tensor. - The simulation of the effect of pressure. - The simulation of the effect of temperature. - Neutron scattering experiments. - Magnetic properties: experiments and calculations. THE AFTERNOON SESSION The afternoon sessions will consist largely of investigations and problem-solving exercises, often requiring that the student has access to state-of-the-art software. The CRYSTAL95 and two DF codes (PW and LAPW) will be available for use. The general aim is to broaden and deepen the knowledge imparted in the morning sessions. These exercises will be carried out under the supervision of the lecturers. Some typical examples follow: - The convergence of lattice sums in direct space. - Integration in reciprocal space. - Understanding crystal structure and symmetry via a graphical user interface. - The graphical display of crystalline properties. - Basis set optimization. - Calculation of the bulk modulus of a simple crystal. - Hartree-Fock versus Density Functional calculations. - Matrix diagonalization techniques - a cross comparison. - The calculation and interpretation of Compton profiles in a simple ionic crystal. - The topological analysis of the charge density of a simple molecular crystal. - The interpretation of the density of states in a transition metal oxide. - Can Hartree-Fock eigenvalues be used to interpret experimental spectra? - The calculation of X-ray structure factors for a simple system and comparison with experiment. LECTURERS E. Apra' N.M. Harrison M. Rasetti T. Asthalter M. Leslie R. Resta M. Catti A. Lichanot C. Roetti M. Causa' W. C. Mackrodt V.R. Saunders A. Dal Corso J.P. Malrieu K. Schwarz P. D'Arco R. Orlando M.D. Towler R. Dovesi F. Parmigiani P. Ugliengo J.B. Forsyth U. Pietsch D. Viterbo C. Gatti C. Pisani W. Weyrich Additional information can be obtained from: EEC School 1995 - Prof. Roberto Dovesi Theoretical Chemistry Group -University of Torino Via Giuria 5 - I 10125 - Torino - Italy Phone: +39-11-6707564 FAX: +39-11-6707855 e-mail: eec95@ibmchim1.ch.unito.it LOCATION The school will be held at Villa Gualino, a conference centre located in a picturesque park on a hill overlooking Torino and the river Po. Villa Gualino is a few minutes from the historic centre of Torino. Public transport facilities connect the city with the international airport (Caselle). The cost of the school will be 1.600.000 Italian lire (single room) and 1.350.000 (double room) for university researchers, and 2.400.000 for others. The total fee for the summer school includes food, lodging and a small tuition fee. It is assumed that the majority of students can find their own financial source to cover expenses, but a small number of bursaries will be available. Please inform us if you wish to apply for such support. It would be wise to investigate other possible means of covering expenses however, since the number of such applications is certain to be much larger than the number of available bursaries. The number of students will be limited to around 35. Participation cannot therefore be guaranteed for all applicants. Please indicate your interest by returning the attached form no later than February 15th, 1995. A second circular will be sent out to those who reply by this date. ---------------------------------------------------------- Name _________________________________________________ Affiliation _________________________________________________ Address _________________________________________________ E-mail _________________________________________________ FAX Phone _________________________________________________ Please send circular and registration form ___ I need a letter of invitation to receive travel funds ___ I need to apply for a bursary ___ I plan to attend with 40% ___ 80% ____ 100% ____ probability [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pfuentea@abello.seci.uchile.cl Mon Nov 14 08:52:22 1994 From: Date: Mon, 14 Nov 1994 10:42:55 -0600 (CST) Subject: 95.09.25 XXII Int. Conf. QUITEL-95 To: chemistry@ccl.net Message-Id: XXII International Conference QUITEL-95 September 25-29, 1995 Pucon, CHILE First Announcement: The XXII version of QUITEL ( Congreso Internacional de Quimicos Teoricos de Expresion Latina) will be held in Pucon, Chile, September 25-29, 1995. The meeting aims to bring together scientist interested in the basic aspects of theory and applications in chemistry and physics. The scientific program will include plenary lectures,oral contributions and poster sessions. Detailed information and registration forms can be obtained sending e-mail to: P. Fuentealba: pfuenta@abello.seci.uchile.cl A. Aizman: aaizman@loa.disca.utfsm.cl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Mon Feb 6 15:11:45 1995 Date: Mon, 6 Feb 1995 15:15:49 +0100 (MET) From: ANDREA SALTELLI To: chem-all@mailbase.ac.uk Subject: 95.09.25 THEORY AND APPLICATIONS OF SENSITIVITY ANALYSIS March 1st deadline for abstract submission is approaching for the International Symposium on THEORY AND APPLICATIONS OF SENSITIVITY ANALYSIS OF MODEL OUTPUT IN COMPUTER SIMULATION (SAMO '95) Hotel Villa Carlotta, Belgirate (I), 25th-27th September 1995. Organised by The European Commission DG XII/F, RTD Action: Energy, and by the Joint Research Centre, Environment Institute. Background The objective of the symposium is to bring together people from different disciplines involved in practical and theoretical aspects of sensitivity analysis and to review the present state of the art. Sensitivity Analysis of Model Output (SAMO) investigates the relative importance of input model parameters in determining model predictions. This usually involves numerical experiments performed on computational models. SAMO is often performed together with, or as part of, uncertainty analysis, whereby the uncertainty in model predictions is characterised. It can also be used for screening active factors in systems with many uncertain parameters. SAMO may be crucial in model verification and quality assurance, model calibration in the presence of uncertainties, and model comparison and benchmarking. Sensitivity analysis can be applied to all branches of modelling and computer experiments. Its development is very much application driven. New strategies for numerical experiments in SAMO are being put forward by mathematicians and statisticians, as well as by chemists, physicists, engineers and economists. The symposiumis is intended as a cross-fertilisation exercise, bringing together scientific communities active in SAMO and in its fields of application from different disciplines and countries. Programme The symposium is organised by the European Commission, DG XII/F5, Nuclear Fuel Cycle - Radioactive Waste, and by the Environment Institute of the Joint Research Centre. The conference facility is the Hotel Villa Carlotta, in Belgirate on Lake Maggiore (I), and the symposium will last two and a half days, from 9.00 on Monday 25th to noon Wednesday 27th of September 1995. The provisional outline of the conference sessions is: -Identifying active factors in large batches. Sampling strategies and parameter screening. -Importance measures, Fourier Amplitude Sensitivity Test and sensitivity indices. -Correlation / regression based techniques and response surface replacement. -Other strategies for sensitivity analysis, eg FORM (reliability analysis applied to SAMO), differential analysis, two sample tests, sensitivity analysis for stochastic differential equations,...). Papers are also elicited on the relation of sensitivity to uncertainty analysis. Invited Papers "Sampling methods and sensitivity analyses for large parameter sets", from T. H. Andres, of AECL Canada, Whiteshell Establishment, CAN. "Probabilistic sensitivity measures as applied to saturatedand unsaturated subusurface flow and transport", from J. Cawlfield, Ming-Chee Wu, J. Piggott, and S. Boateng, Department of Geological and Petroleum Engineering, University of Missouri at Rolla, USA. "Sensitivity analysis in the presence of stochastic and subjective uncertainty", from J. C. Helton, Department of Mathematics, Arizona State University, Tempe, AZ, USA. "On benefits and drawbacks of customary sensitivity measures", from E. Hofer and B. Krzykacz-Hausmann, Gesellschaft fur Anlagen und Reaktorsicherheit (GRS), Garching, D. "Global sensitivity indices in nuclear safety problems", from T. Homma, Institute of Nuclear Safety, Nuclear Power Engineering Cooperation, Tokyo, J. "Sensitivity, uncertainty and decision analyses in the prioritization of research", from S. C. Hora, University of Hawaii at Hilo, Hawaii, USA. "Sensitivity analysis, uncertatinty analysis, and validation: a survey of statistical techniques and case studies ", from J. P. C. Kleijnen, Department of Economics. of the Tilburg University, NL. "Application of FAST to a closed ecosystem model", from D. Liepman, University of California, Mechanical Engeneering Department., Berkeley, USA. "The EVEREST project : Sensitivity analyses of geological disposal systems", from J. Marivoet, CEN/SCK, Mol, (B), P. Escalier des Orres and J. M. Gomit, CEA-IPSN, Fontenay-aux-Roses (F), J. Wibin, CEN/SCK, Mol, (B), J. Prij, ECN, Petten (NL) and K.H. Martens, GRS Koln, (D). "A sequential method for assessing prediction uncertainty", from M. D. McKay, Statistics Group, Los Alamos National Laboratory, Los Alamos, NM USA. "Identification of critical variables and functions in chemical systems", from H. Rabitz, Chemistry Department, Princeton University, USA "Sensitivity analysis for probabilistic safety assessment: PSACOIN Level S", from P. C. Robinson, Intera Information Technologies Ltd., UK. "Testing and assessment of environmental models", from M. Scott, Department of Statistics, University of Glasgow, UK. "Sensitivity analysis of nonlinear models using sensitivity indices", from I. M. Sobol', Institute for Mathematical Modelling of the Russian Academy of Science, Moscow, CIS. "Sensitivity analysis using Lyapunov exponents: Application to chemical reactors", from F. Strozzi, V. Calenbuhr, M. A. Alos, and J. M. Zaldivar, Safety and Technology Institute of the JRC, Ispra, EC. Participation The present announcement is being sent to about 3,000 addresses, including universities, research institutes, international groups active in computer experiments and sensitivity analysis practitioners. The addressees are invited to distribute the announcement to other scientists active or interested in the field. The symposium's target is between 40 and 50 papers. Posters will be also accepted. Since the number of participants is limited to about one hundred, preference will be given to those presenting a paper. English will be the working language of the symposium. Papers Papers will be presented in oral (20+5min) and poster (height=150 cm, width 100 cm board area) sessions. Authors should send one page abstract in English according to the following format: Title, Author(s), Organisation, Text, on DIN A4 paper, with all margins not less than 4 cm. Abstract should reach the symposium secretariat (c/o A. Saltelli, JRC - TP 321, Environment Institute, I-21020 Ispra (VA), Italy by: March 1st, 1995. Paper acceptance or rejection shall be notified to the Authors by May 1st, 1995. Extended 3 page abstracts shall be required by July 1st, 1995. The final papers, to go in the conference proceedings, should reach the secretariat two months after the symposium, by the end of November, 1995. Proceedings The proceedings will be published by the EC. A selected subset of the contributions will be submitted to the Journal of Statistical Computation and Simulation, to form a special issue of that journal after proper review. Registration Participants should return the annexed registration form by March 1st, 1995 at the latest. Registration fee The participation fee will be LIT 500,000 (~260 ECU, ~315 US$ at present changes) and will cover lunches, one social dinner, coffee breaks and transportation by special bus service on arrival and departure, and should reach the symposium organisation before July 1st, 1995. Hotel expenses will be covered by participants. A 15% reduction (LIT 425,000 instead of LIT 500,000) will be given to registrations made in advance of May, 1st, 1995. Payment may be made by either (a) International money order payable to "European Commission, JRC - Ispra" sent to the symposium secretariat, and the indication SAMO'95 under "Motive for Payment") or (b) Bank transfer addressed to: Banca Nazionale del Lavoro (BNL) di Varese, account 5500/SAMO'95 c/o CCR Ispra (I) (Beware: SAMO'95 specification is essential for a successful registration). An additional 50,000 LIT will be charged for registrations received after July 1st, 1995. Hotel accommodation Accommodation for the participants will be available in the Hotel Villa Carlotta or in the nearby Hotel Milano at the following daily rates (bed and breakfast): Hotel Villa Carlotta: single Lit. 115,000; double Lit. 185,000. Hotel Milano: single Lit. 88,000; double Lit. 148,000. An accommodation form will be sent to all participants together with the symposium programme. Access to Belgirate Belgirate is located on the west bank of Lago Maggiore, between Arona and Stresa, about 80 km north-west of Milano. It may be reached as follows: By road: arriving from the north take the Simplon, Saint Gotthard or San Bernardino tunnels. From the west, south-west use the motorway (A26) going from Genova - through Alessandria - to Gravellona Toce. >From Lilano take the motorway "Laghi", A8, direction Varese (initially), then directions Genova - Gravellona Toce. By Train: the nearest main stations are in Stresa and Arona, on the Simplon line serviced by trains from Milano Centrale and Porta Garibaldi stations. Other trains are available from Genova and Lausanne. By plane: there are two airports in Milano: Linate and Malpensa. Bus services are available from the airport to Milano Centrale station. Special bus services will be organised on September 24th, leaving Milano Malpensa Airport at 12.00 am., Milano Linate Airport at 6.00 pm., and Milano Centrale railway station 6.45 p.m., and on September 27th, leaving the symposium at 3.00 p.m., to reach Milano Centrale railway station and Milano Malpensa and Linate airports. General Information The symposium programme will be sent to the registered participants by July 15th, 1995 at the latest. additional information can be obtained by contacting: Organising Committee G. Cottone, EC, DG XII/F5, Energy, Brussels (B), telephone +32 2 29 51 589,facsimile +32 2 29 54 991 A. Saltelli, JRC/EI, Ispra (I), telephone +39 332 78 9696, facsimile +39 332 78 5466, e_mail: andrea.saltelli@jrc.it D. Schlittenhardt, JRC Public Rel.+Publ. Unit, Ispra (I), telephone +39 332 78 9370, facsimile +39 332 785818 Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Apr 21 13:57:20 1995 From: jacque@isadora.albany.edu (Jacque Fetrow) Subject: 95.09.28 Albany Conference-Computational Biology To: chemistry@ccl.net Date: Fri, 21 Apr 95 11:22:15 EDT CONFERENCE ANNOUNCEMENT 3rd Albany Conference on Computational Biology "Phylogenetic & Structural Relationships Among Proteins" September 28-October 1, 1995 Rensselaerville Conference Center, Rensselaerville, NY The WWW description of the conference is available as: http://www.cs.albany.edu/albany_conference95/ This interdisciplinary meeting will be the third in our series of Albany Conferences on Computational Biology, and will be held September 28 - October 1, 1995 in Rensselaerville near Albany, New York. Like the two predecessors ("Converging Approaches in Computational Biology" in 1990 and "Patterns of Biological Organization" in 1992), the aim of this conference is to explore the computational tools and approaches being developed in diverse fields within biology, with emphasis this year on phylogeny as apparent in relationships on the molecular level. The conference will be designed to provide an environment for a frank and informal exchange among scientists and mathematicians that is not normally possible within the constraints of topical, single-discipline meetings. The theme of the conference, "Phylogenetic and Structural Relationships Among Proteins", will be developed in five sessions: 3-D Structural Relationships Among Proteins, Sequence-Structure Interface, Data Bases, Phylogenetic Methods, and Applications to Molecular Evolution. Leading specialists in the various disciplines have been invited, with the degree of involvement in novel computational approaches as one of the most important criteria of selection. Speakers will include: Joel Sussman (Keynote Speaker), Brookhaven National Laboratory Steven Benner: ETH, Zurich, Switzerland Stephen Bryant: NIH, Computational Biology Branch Cyrus Chothia: MRC, Cambridge, England G. Brian Golding: McMaster University, Hamilton, Ontario David Hillis: University of Texas, Austin, TX Charles Lawrence: Wadsworth Center, Albany, NY Peter Munson: NIH, Analytical Biostatistics Section Spencer Muse: Penn State University Chris Sander: European Bioinformatics Institute, EMBL Caro-Beth Stewart: University at Albany Arlin Stoltzfus: Dalhousie University Jeffrey Thorne: North Carolina State University Shoshana Wodak: Univ Libre de Bruxelles, Belgium Registration information can be obtained by directly contacting the conference coordinator: Carole A. Keith Center for Molecular Genetics & 1995 Albany Conference BIO 126 University at Albany 1400 Washington Avenue Phone: 518/442-4327 Albany, NY 12222 USA FAX: 518/442-4354 Email: carole@cnsibm.albany.edu Information about the meeting sessions and format can be obtained from the following members of the organizing committee: Joachim Frank (co-chair), Wadsworth Center 518-474-7002 joachim@orkney.ph.albany.edu Carmen Mannella (co-chair), Wadsworth Center 518-474-2462 carmen@orkney.ph.albany.edu Jacquelyn Fetrow 518-442-4389 jacque@isadora.albany.edu Charles Lawrence, Wadsworth Center 518-473-3382 lawrence@wadsworth.ph.albany.edu Caro-Beth Stewart, University at Albany 518-442-4342 cs812@csc.albany.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu Jun 29 13:17:57 1995 Date: Thu, 29 Jun 1995 12:35:29 -0400 To: jkl@ccl.net From: somebody Subject: 95.10.10 PROTEIN STRUCTURE AND FOLDING CORNELL THEORY CENTER SYMPOSIUM "PROTEIN STRUCTURE AND FOLDING" OCTOBER 10 -11, 1995 700 CLARK HALL CORNELL UNIVERSITY CAMPUS] http://www.tc.cornell.edu/Events/symp.html SPEAKERS Ken Dill, University of California, San Francisco Jane Dyson, Scripps Research Institute Steven Ealick, Cornell University Richard Friesner, Columbia University Barry Honig, Columbia University Michael Levitt, Stanford University Montgomery Pettit, University of Houston Matthew Pincus, Veterans Administration Medical Center Eugene Shakhnovich, Harvard University David Shalloway, Cornell University John Straub, Boston University WHO WE ARE The Parallel Processing Resource for Biomedical Scientists at the Cornell Theory Center (CTC) supports research in macromolecular structure and dynamics through the advancement of scalable parallel processing technology and the improvement of computational methodologies. Core research focuses on the development of scalable, portable programs to run optimally on highly parallel computing systems; the assessment of innovative software tools; and the adaptation of these tools to parallel systems for application to problems involving large molecules. This resource, funded by the National Center for Research Resources (NCRR) at the National Institutes of Health (NIH), provides high-performance computing resources, computer science expertise, and technical and visualization support for a variety of projects. Researchers interested in requesting an allocations form can contact: Pat Colasurdo, Allocations Coordinator 607-254-8694 pat@tc.cornell.edu http://www.tc.cornell.edu/UserDoc/GenInfo/alloc.html. CTC activities are supported by major funding from the National Science Foundation and New York State, with additional funding from the Advanced Research Projects Agency, the National Center for Research Resources at the National Institutes of Health, IBM, and other members of CTC's Corporate Research Institute. General information on CTC is available at http://www.tc.cornell.edu/Highlights.html. POSTER SESSION / VIDEO THEATRE To apply for a poster session and/or video theatre presentation, please send a reasearch abstract to donna@tc.cornell.edu no later than September 15, 1995. -------------------------- REGISTRATION FORM Name: ___ Company: ___ Address: ___ Telephone: ___ Fax: ___ Email: ___ How did you hear about this sympsoium: ___ ___ I will be presenting a poster ___ I will be presenting a video -------------------------- Send to: Donna Smith Conference Coordinator Cornell Theory Center 422 Frank H. T. Rhodes Hall Ithaca, NY 14853-3801 Access via URL: http://www.tc.cornell.edu/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Mon Jul 24 13:48:03 1995 From: "Wayne Huang" Date: Mon, 24 Jul 1995 10:47:33 -0700 To: chemistry@ccl.net Subject: 95.10.11 Computational Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ September 6-8, October 11-13 & November 8-10, 1995 FOR DETAILS SEE 95.09.06 announcement. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Wed Feb 1 15:01:42 1995 Date: Wed, 1 Feb 95 20:40:44 +0100 From: Herbert Homeier (t4720) To: CHEMISTRY@ccl.net Subject: 95.10.13 Symposium Theoretische Chemie/Elektronenstrukturmethoden the following pointer to a conference (language: German) may be of interest also for you. Herbert Homeier >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 31. Symposium fuer Theoretische Chemie 10-13 Oktober 1995 in Loccum Elektronenstrukturmethoden f"ur gro{\ss}e Systeme Voranmeldung: bis 15.3.1995 Veranstalter: Prof. Dr. K. Jug Theoretische Chemie Universit"at Hannover Am Kleinen Felde 30 D-30167 Hannover Telefon: 0049/511/762-5445 Telefax: 0049/511/762-5939 Email: Loccum@Nov.Theochem.Uni-Hannover.DE Weitere Informationen dazu im WWW: http://ws2.theochem.uni-hannover.de/loccum.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Aug 24 23:14:00 EDT 1995 Date: Thu, 24 Aug 1995 23:06:21 -0500 From: Rob Batey To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU Subject: 95.10.21 1st Canadian Symp. Combinatorial Chem. SYMPOSIUM ANNOUNCEMENT: The "1st Canadian Symposium on Combinatorial Chemistry" will be held on Saturday, 21st October 1995 at Allelix Biopharmaceuticals Inc., Mississauga, Ontario. The symposium is a one-day intensive event, directed primarily toward the synthetic aspects of library development. The symposium is held on a strictly non-profit basis, but a nominal fee to cover registration costs / refreshments is included. Allelix Biopharmaceuticals is located within 10 minutes drive of TORONTO International Airport. ************************************************************** SPEAKERS: Jack Baldwin, Pharmacopeia, Inc. David Coffen, ArQule, Inc. "A Convergence of Combinatorial Chemistry and Automated Synthesis" Jonathan A. Ellman, University of California, Berkeley "Advances in the Simultaneous Synthesis and Screening of Organic Compound Libraries" Allan Ferguson, Tripos, Inc. Mark J. Kurth, University of California, Davis Clifford C. Leznoff, York University "The Use of Polymer Supports in Organic Synthesis - Historical Perspectives and Future Applications" John Nuss, Chiron Corporation "Articulating a General Strategy for the Solid-Supported Synthesis of Heterocycles: Applications to the Generation of Molecular Diversity" Michael R. Pavia, Sphinx Pharmaceuticals "Multiple Simultaneous Synthesis and It's Use In Drug Discovery." ************************************************************** Please inform colleagues who you think may be imterested in this conference. We request a response for registration by October 2nd. For further details of the Symposium and a registration form, contact: Prof. Rob Batey, Dept. of Chemistry, University of Toronto email: rbatey@alchemy.chem.utoronto.ca, tel: 416-978-5059 fax: 416-978-8775 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Sep 11 10:26 EDT 1995 Date: Mon, 11 Sep 1995 09:49:48 -0500 From: Arleen Somerville Subject: 95.10.22 Teaching Chemical Info Workshop To: Multiple recipients of list CHMINF-L TEACHING CHEMICAL INFORMATION - GETTING STARTED; A WORKSHOP A workshop, developed by the ACS Division of Chemical Information, will be presented during the Northeast Regional Meeting, American Chemical Society, Oct. 22, 1995, in Rochester NY. DATE: Sunday, October 22 TIME: 1:00 - 5:00 pm PLACE: Hyatt-Regency Hotel REGISTRATION FEE: No additional charge with meeting registration; $30.00 without meeting registration Participants will learn techniques and resources for teaching chemical information (both print and electronic). Topics include: . information skills to teach . suggestions for teaching specific sources/skills . sources for teaching materials . methods for keeping abreast of new resources . examples of successful programs (separate courses & integration into courses). . overcoming barriers to teaching chemical information Attendees will have the opportunity to share instruction ideas with other participants. The workshop will be presented by Ms. Arleen Somerville, University of Rochester, and Professor Adrienne Kozlowski, Central Connecticut University. Arleen Somerville teaches chemical information to both undergraduates and graduate students at the University and has published widely on this topic. She is currently editor of "The Chemical Information Instructor" column in Journal of Chemical Education. Adrienne Kozlowski has taught chemistry at Central Connecticut since 1971 , where she teaches a course on information and integrates information instruction into several courses. Both Arleen and Adrienne are members of the CINF Education Committee and of the ACS Division of Chemical Education. Adrienne served as Chairman of the Division of Chemical Education in 1994 and is an active contributor to the Biennial Conferences in Chemical Education. To obtain further information, contact Arleen Somerville. To register for the Workshop 1. To register for the Workshop as well as the Meeting, complete form provided with the program in the Aug. 28 issue of Chemical & Engineering News. (Please handwrite in your interest in attending the Workshop.) 2. To attend the Workshop without registering for the Regional Meeting, please make out a check for $30 to NERM 25 and send a note to: Arleen Somerville Carlson Library University of Rochester Rochester NY 14627-0236 Phone: 716/275-4465 FAX: 716/473-1712 ansv@dbv.cc.rochester.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Tue Aug 8 13:54:41 1995 Date: Tue, 8 Aug 1995 13:26:55 -0400 (EDT) From: Iosif Vaisman To: chemistry@ccl.net Subject: 95.10.22 Computational Molecular Biology Workshop at UNC-CH CAROLINA WORKSHOPS Computational Molecular Biology October 22 -- October 27, 1995 University of North Carolina at Chapel Hill This course is designed for scientists with limited prior experience in computational molecular biology. The topics to be covered include: biomolecular informatics and computer networks, protein and nucleic acid databases, protein and nucleic acid sequence analysis and alignment, 3D protein structure analysis and prediction, molecular modeling and dynamic simulations of proteins and nucleic acids, and structure-based drug design. The workshop will consist of the in-depth theoretical lectures and intensive hands-on laboratory sessions. The course will be taught at the training facility of the North Carolina Supercomputing Center, Research Triangle Park, North Carolina. CAROLINA WORKSHOPS are intensive hands-on courses designed to teach cutting edge methods in molecular biology and biotechnology. Four or five courses on different topics in molecular biology and/or biotechnology are offered each year. The courses are designed for novice students as well as for individuals with prior experience. All students benefit from in-depth interaction with instructors. To apply, send a curriculum vitae and a brief letter describing your research interests and their relevance to the Workshop. Applicants should contact the program office as soon as possible. Please indicate your complete mailing address and telephone/fax number. Application Deadline-September 7, 1995. Tuition - $ 1,200.00. Participation is limited to 15 people, please apply early. COURSE DIRECTOR: Alexander Tropsha, University of North Carolina at Chapel Hill INSTRUCTORS: Frank K. Brown (Glaxo-Wellcome) Wayne Litaker (UNC-Chapel Hill) Michael Mitchell (Becton-Dickinson) David C. Richardson (Duke University) Alexander Tropsha (UNC-Chapel Hill) Iosif Vaisman (UNC-Chapel Hill) For further information or to apply, contact: Dr. Wayne Litaker, Facility Director University of North Carolina at Chapel Hill Program in Molecular Biology & Biotechnology 402 Taylor Hall, CB 7100 Chapel Hill, North Carolina 27599-7100 TELEPHONE (919) 966-1730, FAX (919) 966-6821 Email Address: litaker@med.unc.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Thu Sep 28 10:16 EDT 1995 Date: Thu, 28 Sep 95 14:57:25 0000 From: Dr Herve TOULHOAT Organization: INSTITUT FRANCAIS DU PETROLE To: chemistry@www.ccl.net Subject: 95.10.23 Molec.Model. in Oil and Gas Sci Molecular Modeling in the Oil and Gas Sciences International Conference - October 23-24, 1995 - Rueil-Malmaison, France Venue and date This conference will be held at the Institut Frangais du Petrole, 1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, October 23, and Tuesday, October 24, 1995. Access A map of access and a pass to enter IFP will be sent with the letter of acknowledgement. Scientific Correspondent Seminar Secretariat Herve Toulhoat Yolande Rondot Fax: 33 (1) 47 52 70 22 Fax: 33 (1) 47 52 70 96 Institut Frangais du Petrole Institut Frangais du Petrole E-mail: herve.toulhoat@ifp.fr Administrative secretariat (Registration, payment, accommodations) Mrs Sonia Weisbecker Treasure Tours International (TTI) 15, rue de l'Arcade, 75008 Paris, France Tel : 33 (1) 42 65 05 69, Fax : 33 (1) 42 66 04 47. Registration Before September 22: FF 2,200 (VAT included) per delegate. After September 22: FF 2,500 (VAT included) per delegate. To register please complete the enclosed registration form and send it to the administrative secretariat with your payment. To be taken into account, the registration form must be accompanied by the corresponding payment. he registration fee covers attendance at the conference, the proceedings of the conference, the lunches and coffee breaks, the icebreaker reception and the dinner of the conference, and transportation from the hotels to the dinner and back. It does not cover the accommodations. Upon receipt of the registration form and corresponding payment, the administrative secretariat, TTI, will send each participant a letter of acknowledgment with a map of access to IFP and a pass. Accommodations Accommodations are not included in the conference registration fee. Indicate your category of hotel and the number of night(s) by means of the registration form enclosed. Hotel fees (continental breakfast included) Single room Double room Atria Novotel*** FF 400 FF 450 (including transportation to and from IFP each day) Le Cardinal*** FF 320 FF 390 Theses hotels are located in Rueil-Malmaison. A shuttle bus will ensure transportation from the Atria Novotel hotel to IFP in the morning and back in the evening, during the 2 days of the conference. On Monday 23 and Tuesday 24, the shuttle bus will leave the Atria Novotel at 8:30 am. The Cardinal hotel is located 10 min. walking distance. Any reservation request must be accompanied by a deposit corresponding to the total number of nights booked. In case of cancellation after September 22, or no-show at the hotel, the sum corresponding to one night will be kept by the administrative secretariat. Payment All fees are payable in French Francs only, - by check to the order of "TTI S.A./ IFP", - by credit cards: Visa, Eurocard-Mastercard, - by bank transfer to: Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, acount number 30938-80-00138006001 RIB 37. Participants are responsible for all bank charges. Conditions of cancellation In case of cancellation notified before September 22, 1995, total refund. After September 22, 1995, total refund less FF 300 withheld for administrative charges, and the sum corresponding to one night deposit at the hotel. All cancellations must be notified in writing to the administrative secretariat. Participants residing outside France should notify the administrative secretariat of their bank account number along with the full name and adress of the bank to which refunds should be made. Official Languages English and French will be the official languages. The papers can be presented in English or French (simultaneous interpretation provided). Texts of the conference The proceedings will be published after the conference, in a special issue of La Revue de l'Institut Frangais du Petrole. Each participant will receive one volume. For all additional orders please contact Editions Technip, 27 rue Ginoux, 75015 Paris, France ; tel.: (1)45 78 33 80, fax: (1)45 75 37 11. Visa Entrance to France still requires a visa from many countries outside the European Community. Please contact the French embassy or consulate in your country, or your travel agency, to check whether or not you will need a visa. Registration desk Sunday 22: Atria Novotel, from 4:00 pm to 7:00 pm (21 rue Edouard Belin, Rueil-Malmaison) Monday 23: IFP, from 8:00 am to 6:30 pm Tuesday 24: IFP, from 8:00 am to 5:00 pm Icebreaker reception You are cordially invited to the Icebreaker reception to be held at the Atria Novotel, on Sunday October 22, 1995, from 5:00 pm to 7:00 pm. Conference dinner A conference dinner will be held, for all participants, on Monday 23, in the evening. It is included in the registration fee as well as the transportation rom the hotels to the restaurant and back. Accompanying persons who wish to participate may register for an additional sum of FF 400 (including transportation) to the administrative secretariat.= Please mention it on the registration form. The conference at a glance: Sunday October 22 Monday October 23 Tuesday October 24 -------------------------------------------------------------------------------------------------- 8:00 am: opening of the 8:00 am: opening of the registration desk at IFP registration desk at IFP 9:15 am: papers 9:15 am: papers -------------------------------------------------------------------------------------------------- 12:30 pm: lunch 12:30 pm: lunch -------------------------------------------------------------------------------------------------- 4:00 pm - 7:00 pm: 2:00 pm - 6:30 pm: 2:00 pm: papers welcome and registration papers 4:30 pm: discussion at the Atria Novotel 8:00 pm: 5:30 pm: refreshments 5:00 pm - 7:00 pm: conference dinner icebreaker reception -------------------------------------------------------------------------------------------------- Institut Frangais du Petrole - BP 311 - 1 & 4 av.de Bois Preau - 92506 Rueil-Malmaison Cedex - France Tel: 33 (1) 47 52 60 00 - Fax: 33 (1) 47 52 70 00 - Telex: 634202 F Programme In correlation with the exponential growth of computer power availability, molecular modeling methods impose themselves at present a= s unique tools in all areas of chemical and physico-chemical research. These methods encompass computational quantum chemistry as we= ll as forcefield-based molecular dynamics and Monte Carlo simulations of statistical ensembles. Oil and gas technologies rely largel= y on a basic knowledge of specific chemical and physico-chemical processes at the molecular level. Therefore, they are primarily con= cerned with advances in molecular modelling methods. The purpose of the conference is to gather academic scientists and representati= ves from industrial research, in order to review the state of the art and to identify promising opportunities as well as present lim= itations. Sunday, October 22 4:00 pm - 7:00 Welcome and registration, Novotel Atria Hotel , 21 rue Edouard Belin, Rueil-Malmaison 5:00 pm - 7:00 Icebreaker, Novotel Atria Hotel Monday, October 23 8:00 am Welcome and registration at IFP 9:15 Welcome words 9:30 Opening Address by Dr B. Tissot, IFP Deputy General Manager 10:00 am Session 1: Catalysis 10:00 Review Conference: Theoretical Catalysis, by Prof. R.A. Van Santen, Eindhoven University of Technology 11:00 am coffee break 11:30 Support Effect in Partial Oxidation of Alcanes Catalysed by Vanadium Pentoxide, by D. Sayle and C.R.A. Catlow, The Royal= Institution of Great Britain, P. Nortier and M. A. Perrin, Rhtne- Poulenc 12:00 Accurate Prediction of Acidities at the DFT Level: Application to Solid Superacid Catalysts, by S. Clemendot, Total, and H. Toulhoat, IFP 12:30 pm lunch 2:00 pm Session 2: Phase Equilibria and Adsorption 2:00 Review Conference: Molecular Simulation of Fluid Phase Equilibria and Adsorption, by Prof. K. Gubbins, Cornell Univ= ersity 3:00 Simulations of Complex Fluids: from Methane to Long Chain Alkanes, by B. Smit, Shell 3:30 Applications of Molecular Modeling to the Study of Different Interaction Phenomena Involving Small Molecules (N2, O2, Rar= e Gases), by C. Mellot, Air Liquide 4:00 pm coffee Break 4:30 pm Session 3: Transport Phenomena 4:30 Review Conference: Molecular Level Simulations of Transport Properties in Molecular Fluids and Fluid Mixtures, by Prof. A= . Fuchs, CNRS/University Paris Sud Orsay 5:30 Adsorption of Paraxylene in NaY Zeolite: Localisation of Molecules, Interaction Energies and Diffusion Properties, by D.= Espinat, G. Schrimpf and B. Tavitian, IFP 6:00 Prediction of UV Oligomer/Monomer Blends Viscosities, by E. Pezron, Cray Valley 6:30 Shuttle bus to Atria Novotel Hotel 7:30 Shuttle buses from the hotels to the Conference Dinner 8:30 Conference Dinner 11:00 Shuttle buses to the hotels Tuesday, October 24 9:00 Conference on Computational Issues: Present Status of Computational Chemistry, and Tentative Extrapolations Based on= Expectation of High Performance Parallel Hardware and on Novel Developments in Computational Methods, by Prof. E. Clementi,= ULP Strasbourg 10:00 am Session 4: Materials to Their Limits 10:00 Review Conference: Atomistic Modelisation of Polymeric Materials Properties, by Prof. L. Monnerie, ESPCI Paris 11:00 am coffee break 11:30 Empirical Calculation of 13C NMR Chemical Shifts in Polymers by Multilinear Regression and Molecular Modeling, by P.S. d= a Silva Pinto, R.P. Eustache, and M. Audenaert, Elf Atochem, and J.M. Bernassau, Elf Sanofi 12:00 Predicting and Understanding the Elastic Properties of Polymers Using Atomistic Simulations, by M. Zehnder, ETH Z|rich 12:30 pm lunch 2:00 pm Session 5: Colloids, Additives, Lubricants 2:00 Review Conference: Old and New Phases in Colloid-Polymer Mixtures, by Prof. D. Frenkel FOM Institute for Atomic and = Molecular Physics, Amsterdam 3:00 Molecular Modeling Study of Organic Additives Suitable for Inhibition and Removal of Scale, by K. Schoffel, Norsk Hydro 3:30 Molecular Modeling of Asphaltenes, by I. Kowalewski, M. Vandenbroucke and A.Y. Huc, IFP, M.J. Taylor, TACIT, and J.L.= Faulon, Sandia National Laboratories 4:00 Copper Corrosion Mechanisms of Organopolysulfide Antiwear Lubricant Additives by A.M. Chaka, The Lubrizol Company, J. = Harris and X.P. Li Biosym Technologies Inc. 4:30 pm Round table discussion: Present and Future Roles of Molecular Modeling Techniques in Industrial R&D 5:30 pm refreshments BULLETIN D'INSCRIPTION / REGISTRATION FORM A retourner a / To be returned to : Treasure Tours International Ms Sonia Weisbecker 15 rue de l'Arcade - 75008 Paris - France Tel : 33-1 42 65 05 69 - Fax : 33-1 42 66 04 47 Participant / Delegate Nom / Family name : Prenom / First name : Entreprise / Company : Fonction / Position : Adresse / Address : Ville / City : Code postal / Zip Code : Province / State : Pays / Country : Tel : Fax : I - Inscription a la Conference / Registration to the Conference * S'inscrit a la Conference (2.200 FF avant le 22 septembre, 2.500 FF apres le 22 septembre) Registers to the Conference (FF 2,200 before September 22, FF 2,500 after September 22) * Inscrit une personne accompagnante au diner de la conference ( 400 FF) Registers an accompanying person to the conference dinner (FF 400) TOTAL 1 Souhaitez-vous des repas vegetariens ? / Do you prefer vegetarian meals ?  II - Hebergement / Accommodation Date d'arrivee / Date of arrival :...................................... Date de depart / Date of departure :............................... Hotels Rooms Price per night(a) # nights (b) Total deposit (a x b) Atria *** Single 400 FF Double 450 FF Cardinal*** Single 320 FF Double 390 FF TOTAL 2 Paiement / Payment En francs frangais seulement / In French francs only TOTAL 1 + 2 Par cheque a l'ordre de TTI S.A./IFP  By check payable to TTI S.A./IFP or Par virement bancaire / By bank transfer  Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, France Compte n0 / Account number: 30938-80-00138006001 RIB37 or Par carte bancaire / By credit card  Visa  Eurocard-Mastercard  Numero de la carte / Card number Date d'expiration / Expiration date. Date ......................................... Signature ........................................... [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From flores@siam.org Fri Jan 27 10:09:14 1995 Date: Fri, 27 Jan 95 10:05:57 EST Message-Id: <9500277912.AA791230159@siam.org> To: chemistry-request@oscsunb.ccl.net Subject: 95.10.23 SIAM Annual Meeting (Charlotte, NC) 1995 SIAM Annual Meeting October 23-26, 1995 Adam's Mark Hotel Charlotte, North Carolina CALL FOR PARTICIPATION The 1995 SIAM Annual Meeting will focus on computational science and engineering -- its applications, and the interdisciplinary interactions that yield new perspectives on research, education, and the contribution of mathematics to science and industry. The meeting will highlight the role of mathematics and computation in the areas of control of large systems, environmental modeling, multi-disciplinary design optimization, and biology and chemistry. The meeting will also emphasize the role of numerical algorithms and software in computational science and engineering. The ever-increasing role of computation in these fields has led many institutions to install interdisciplinary degree programs that focus on computational science. TOPICS AND INVITED PRESENTATIONS Control of Large Systems Some Results and Some Open Questions in the Control of Distributed Systems J.-L. Lions, College de France Computational Science and Engineering Education Experience with Electronic Textbooks for Computational Science and Parallel Programming Education Dennis Gannon, Indiana University, Bloomington (Title to be determined) Gene H. Golub, Stanford University Computational Chemistry/Biology Mathematics Problems Suggested by Computational Statistical Mechanics Hans C. Andersen, Stanford University The Topology of DNA De Witt Sumners, Florida State University Multidisciplinary Design Optimization Industrial Strength Optimization Paul D. Frank, Boeing Computer Services Numerical Algorithms Computing Fluid Flows in Complex Geometry Marsha Berger, New York University Environmental Modeling Adaptive Projection Methods for Low Mach Number Flows John B. Bell, Lawrence Livermore National Laboratory Minisymposia Minisymposia are sessions consisting of four presentations on a single topic that is consistent with the meeting themes. Following is a partial list of minisymposia and organizers: Finite Element Methods in Mechanics Susanne C. Brenner, University of South Carolina, Columbia Topology of Macromolecules De Witt Sumners, Florida State University Molecular Dynamics Tamar Schlick, New York University Computations in Image Reconstruction and Restoration Robert J. Plemmons, Wake Forest University Numerical Solution of Optimal Control Problems Ekkehard W. Sachs, Universitat Trier, Germany Multidisciplinary Design Optimization Natalia Alexandrov, NASA Langley Research Center Are You Interested in Organizing a Short Course? SIAM short courses provide introductions to a timely topic in mathematics, scientific computing and their applications. Short courses are typically one- day long, and are designed to complement one of the meeting themes. Proposals to organize a short course for this meeting, are subject to approval by the organizing committee and SIAM. To obtain a short course proposal form and guidelines, send your request by e-mail to meetings@siam.org. Proposals are due by April 14, 1995. How to Contribute You are invited to contribute a presentation at the SIAM annual meeting in one or more of the following formats: Contributed Presentations in Lecture or Poster Format A lecture consists of a 12-minute presentation with an additional three minutes for discussion. A poster presentation consists of the use of visual aids, such as 8-1/2" x 11" sheets, mounted on a 4'x6' poster board. A poster session is two hours long. Each contributor must submit a brief abstract not exceeding seventy-five words on a SIAM abstract form. Deadline for submission of abstracts: May 15, 1995. Contributed Minisymposia A minisymposium consists of four 25-minute presentations with an additional five minutes for discussion. Prospective organizers are asked to submit a proposal consisting of a title, a description (not exceeding one-hundred words), and a list of speakers and titles of their presentations. Each minisymposium speaker must submit a seventy-five word abstract. Proposals to organize a minisymposium are encouraged, but not limited to be in line with the main conference themes. Deadline for submission of minisymposium proposals: April 14, 1995. Electronic Mail Response and Submission To obtain an abstract form and a minisymposium proposal form, and to submit your abstracts and minisymposium proposals by electronic mail, send your requests and submissions to meetings@siam.org. Plain TeX or LaTeX macros are available. You may continue to submit abstracts in hard copy form if you wish. Mail it to SIAM, Attention: Conference Department, 3600 University City Science Center, Philadelphia, PA 19104-2688. Organizing Committee Danny C. Sorensen (Chair) Rice University John E. Dennis, Jr. Rice University Carl T. Kelley North Carolina State University Barbara L. Keyfitz University of Houston Ahmed H. Sameh University of Minnesota, Minneapolis L. Ridgway Scott University of Houston Daniel D. Warner Clemson University [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Jul 3 06:32:56 1995 From: Date: Mon, 03 Jul 1995 12:15:03 +0100 (MET) Subject: 95.10.24 School on Medicinal Chemistry To: chemistry@ccl.net There are a few places left in the IVth School on Medicinal Chemistry (see below for full information). The school is primarily meant for research chemists in pharmaceutical industry wishing to update their knowledge in pharmacology, toxicology and new trends in drug design. If you are interested, please send a fax to Mrs. F.J. Velthorst LACDR PO Box 9502 2300RA Leiden The Netherlands fax 31-71-274277 to register or for further information 24-27 October 1995, Noordwijkerhout, The Netherlands IVth LACDR SCHOOL ON MEDICINAL CHEMISTRY COURSE OUTLINE The development of new drugs has become largely dependent on a deeper understanding of human (patho)physiology. Nowadays, pharmacology and toxicology, both in vitro and in vivo, are essential to exploit fundamental knowledge for the development of drug candidates. As a consequence, both disciplines are more and more applied at an early stage of drug design to guide synthetic strategies. The course comprises basic and advanced aspects of lead finding, pharmacology and toxicology to provide research chemists in the pharmaceutical industry with the appropriate background for their daily practice. Topics include the impact of new research fields and techniques, such as molecular biology and molecular modelling, on drug research, as well as a thorough introduction in pharmacodynamics, pharmacokinetics and molecular toxicology. New in the 4th School will be the topic of COMBINATORIAL CHEMISTRY and molecular diversity. In addition, three case histories will give a flavour of chance and strategy in drug development. Essential to the course is a workshop-like case-study ('the design of a new drug') in which all participants are actively engaged. Acclaims from participants to the previous schools: excellent documentation...; case-study very useful....; very clear review of drug research today....; lectures very good....; beyond expectation....; intellectually most stimulating. COURSE DIRECTION Prof.dr. H. Timmerman, Director of Research Leiden/Amsterdam Center for Drug Research Head Department of Pharmacochemistry, Faculty of Chemistry, Vrije Universiteit Amsterdam, The Netherlands. His research programme mainly concerns the different histamine receptors and their ligands. He is a member of the editorial boards of several international journals and editor of the series Pharmaco- chemistry Library (Elsevier) and Methods and Principles in Medicinal Chemistry (VCH). Dr. A.P. IJzerman Associate Professor, Division of Medicinal Chemistry, Leiden- /Amsterdam Center for Drug Research, Leiden University, The Netherlands. Dr. IJzerman supervises the receptor research group at the Center, and is involved in research on purinergic receptors and drug design. He has ample experience in modern techniques to study ligand-receptor interactions, such as molecular model- ling/computer graphics. He is a referee to major international journals in pharmacology, medicinal chemistry and pharmaceutics. REGISTRATION INFORMATION The course will be held at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. Tel. 31 2523 77106. Hotel accommodation: A number of fully equipped single rooms have been reserved at the Congress Center. Fee Individuals: Hfl. 2.500,-. This includes course documentation, mid-session refreshments, lunches, dinners and hotel accommodation with breakfast (3 nights). Group fee: Hfl. 2.500,- for the first participant and Hfl. 2.250,- for the second and following participants from the same organization. Ph.D. students: Up to five Ph.D. students may attend the course for a reduced fee. A statement of the supervisor acknowledging the status of Ph.D. student should accompany the registration form. Registration and payment: It is advised to forward the registration form as soon as possible in view of the limited course capacity of 25 participants. Confirmation of registration will be returned upon receipt, together with an invoice for the course fee. Registration will not be final until payment is received. The organization reserves the right to cancel the course should the number of registrations be lower than 12. Notice of cancellation, with a full refund, will be given before September 1995. Cancellations: Cancellations with a full refund may be made until September 1, 1995. Cancellations between September 1 and October 1, 1995: 50% refund. No refund is possible on cancellations received after this date. Substitutions may be made at any time. The official language of the course is English. COURSE PROGRAMME Tuesday, October 24, 9.30 - 10.00 Registration Pharmacology 10.00 - 11.00 Mathematics of receptor-ligand interaction dr. A.P. IJzerman, Leiden, NL 11.15 - 12.15 Receptor binding in industrial perspective dr. M. Tulp, Weesp, NL 13.30 - 14.30 Signal transduction and second messengers prof.dr. A. Bast, Amsterdam NL 14.30 - 15.30 Selection of pharmacological models dr. C.L.E. Broekkamp, Oss, NL 16.00 - 17.00 Molecular biology in drug design dr. R. Leurs, Amsterdam NL 20.30 - 21.30 Case history 'anti-migraine agents' dr. F.P. van de Wijngaert, Zeist, NL Wednesday, October 25 Pharmacology (cont). 9.00 - 10.15 Clinical pharmacology: what happens to your molecule? prof.dr. A.F. Cohen, Leiden, NL 10.45 - 11.30 Case study in drug design: introduction dr. N. de Hoog, Haarlem, NL 11.30 - 12.30 The concept of drug selectivity prof.dr. H. Timmerman, Amsterdam,NL 13.30 - 17.30 Case study in drug design participants 20.30 - 21.30 Case history 'Omeprazole' dr. P. Lindberg, Molndal, Sweden Thursday, October 26 Fate of drugs 9.00 - 10.30 Introduction to the pharmacokinetics of drugs dr. W. Meuldermans, Beerse, B 11.00 - 12.00 Toxicology in industry dr. W. Coussement, Beerse, B 12.00 - 13.00 In vitro toxicology in drug research prof.dr. G.J. Mulder, Leiden, NL Lead finding and optimization 14.30 - 15.30 Combinatorial chemistry prof.dr. H.C.J. Ottenheijm, Oss, NL 16.00 - 17.00 Screening of biological materials dr. C.J. Latham, Slough, GB 20.30 - 21.30 Case history 'neuromuscular blockers' dr. L. van den Broek, Oss, NL Friday, October 27 Lead finding and optimization (cont.) 9.00 - 10.00 3D-databases in drug design dr. S. van Helden, Oss, NL 10.30 - 11.30 Molecular modeling in drug design prof.dr. J. Tollenaere, Beerse, B 11.30 - 12.30 Novel targets for drug design prof.dr. F. Nijkamp, Utrecht, NL 14.00 - 16.00 Case study in drug design: presentation participants REGISTRATION FORM IVth LACDR School on Medicinal Chemistry 24-27 October 1995 Name: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Organization: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Position: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Postal Code:. . . . . . . . . . . . . . . . . . . . . . . . City: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . State/country:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone:. . . . . . . . . . . . . . . . . . . . . . . . . Telefax:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date of arrival: Date of Departure: Signature: Return by fax or regular mail to: LACDR-Secretariat, c/o Mrs. F.J. Velthorst, P.O. Box 9502, 2300 RA Leiden, The Netherlands Phone 31 71 274341; Fax 31 71 274277 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Jul 14 15:40:20 1995 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9507141625.AA00640@smb.chem.niu.edu> To: chemistry@ccl.net Subject: 95.11.01 2nd Electronic Comp.Chem.Conf. (ECCC-2) SECOND ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC-2) Nov. 1, -- Nov. 30, 1995 We wish to invite all members of the Computational Chemistry community to participate in the Second Eelectronic Computational Chemistry Conference. This conference will be held entirely on the Internet, making use of the World-Wide Web for distribution of papers and discussions. The conference will cover all areas of computational chemistry, from electron structure to molecular modeling, to molecular dynamics, to protein folding to use of comuters in chemical education. Submitted work will be of two kinds: (1) papers that will be reviewed for publication in the official proceedings of the ECCC-2 (format of the publication has not yet been determined, but further detail will follow in the near future) and (2) posters that will not be published. This format allows for an official record to be made and allow preliminary work to presented as well. Please note that we will allow only 100 papers or posters in ECCC-2. IMPORTANT DATES: September 29, 1995 - Abstracts of Papers due October 2, 1995 - Registration Opens October 25, 1994 - Final papers due November 1, 1994 - Conference Begins November 30, 1994 - Conference Ends Complete instructions and information are avaiable at URL: http://hackberry.chem.niu.edu/ECCC2/ ECCC-1 was a tremendous success and we trust ECCC-2 will prove to be an exciting scientific event. If you have any questions or comments, please contact me at smb@smb.chem.niu.edu or admin@hackerry.chem.niu.edu Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Sep 22 18:53 EDT 1995 From: Dragan Vuckovic Subject: 95.11.03 HyperChem Workshop To: chemistry@www.ccl.net Date: Fri, 22 Sep 1995 18:44:44 -0400 (EDT) ANNOUNCEMENT: Hypercube, Inc. presents an Introductory HyperChem Workshop on Computational Chemistry November 3-5, 1995 University of Guelph Guelph, Ontario, Canada HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is $895 US (Academic and Government discount price is $ 695 US). For early registration (before October 20) the price is $ 795 US ( $ 595 US - academic). A limited number of special student discount fees at $ 295 US is available. This covers the cost of course materials, coffee, lunches and banquet dinner, and a PC to work on for the duration of the course (each participant will have their own machine). The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the University of Guelph (O.V.C. Computer Lab, Room 2500), Guelph, Ontario, Canada. Reasonably-priced hotel accommodation is reserved for you at College Inn (on campus) should you wish. Also, please note if you are disabled or if there are any special food requirements. Workshop Instructors Dr. Neil S. Ostlund, Hypercube, Inc., Waterloo, Ont. Canada. Dr. Kenneth J. Tupper, Applied Research Corporation, Landover, MD USA Dr. Dragan Lj. Vuckovic, Hypercube, Inc., Waterloo, Ont. Canada. Registration To register for the course, please complete the form and return as soon as possible to: Dr. Dragan Lj. Vuckovic Hypercube, Inc. Unit 7, 419 Phillip Street Waterloo, Ont. Canada N2L 3X2 e-mail: vuckovic@hyper.com Tel. (519) 725-4040 Fax: (519) 725-5193 REGISTRATION FORM HyperChem Workshop on Computational Chemistry Guelph, Ontario, Canada November 3-5, 1995 Please reserve ____ spaces for the above workshop. NAME ______________________________________________________ ORGANIZATION ______________________________________________ POSITION __________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. ____________ FAX _____________ E-MAIL _________________ Fees payable in advance: I enclose a check for $__________ US Please make your check payable to Hypercube, Inc. Please invoice me: Purchase Order Number __________________ VISA Card No: ____________________________ Exp. Date: _________ Cardholder: ________________________________ SIGNATURE ______________________ DATE ___________________ *Cancellation: If a participant cancels on or before October 27 (a week before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after October 27, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu May 11 18:57:07 1995 Date: Thu, 11 May 95 17:34:51 -0500 From: jerzy@tiger.jsums.edu (Jerzy Leszczynski) To: CHEMISTRY@ccl.net Subject: 95.11.03 Current Trends in Computational Chemistry Dear Colleague: We are pleased to announce the 4th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University will cover all areas of Computational Chemistry as well as Quantum Chemistry. The local host of the conference is US Army Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 3 & 4, 1995. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for registration and abstract submission is October 1, 1995. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. INVITED SPEAKERS Martin Head-Gordon University of California Berkeley "Linear Scaling Self-Consistent Field Calculations:Progress and Prospects" Kendall Houk University of California Los Angeles "Theoretical Studies of Aromatic Molecules: From Cn through Octapyrroles" Andrew Komornicki Polyatomics Research Institute TBA Alfred H.Lowrey Naval Research Laboratory "Theoretical Linear Solvation Energy Relationships for Properties of Energetic Materials" Vincent B.McKoy California Institute of Technology "Studies of Electron-Molecule Collisions Using Parallel Computers" William H.Miller University of California Berkeley "Quantum Theory of Chemical Reaction Rates" Vincent Ortiz University of New Mexico TBA Eiji Osawa Toyohashi University of Technology "Further Developments in Conformational Space Search" Paul v.R. Schleyer Universitat Erlangen-Nurnberg "Details of Neighboring Group Participation Revealed" Isaiah Shavitt Ohio State University "Multirefence Methods in Electronic Structure Theory" Jeffery Skolnick Scripps Research Institute "Prediction of Protein Structure" John Stanton University of Texas at Austin "Overwiew of the Equation-of-Motion coupled Cluster Methods" Don Truhlar University of Minnesota "Solvation Effects on Chemical Structure, Equilibria, and Reactivity" Registration form: 4th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 3 & 4, 1995, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 15, 1995 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 3. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before October 1, 1995, $125.00 $------- Registration fee thereafter, $ 175.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1995. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri May 5 11:53:14 1995 Date: Fri, 5 May 95 10:16:37 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) To: CHEMISTRY@ccl.net Subject: 95.11.06 2nd Electronic Computational Chemistry Conference Preliminary Announcement of the 2nd Electronic Computational Chemistry Conference (ECCC-2) Following on the overwhelming success of the First Electronic Computational Chemistry Conference, held in Novemeber 1994, which attracted 74 papers and over 325 participants, we are pleased to announce that the Second ECCC will be held November 6 - December 1, 1995. This will be an electronic conference devoted to any and all aspects of computational chemistry - from ab initio calculations to drug design to molecular dynamics, etc. As before, this conference will be held entirely on the Internet, this time exclusively through the World-Wide Web. We have designed a new interface to the conference, eliminating the need for email. Discussions of the papers will proceed using a form-based interface. This system allows each participant total control over what messages to read and eliminates the mass mailings that slowed down ECCC-1. We also plan on mirroring the conference in Europe to assist access for our European participants. Complete instructions on how to register, prepare an abstract and submit a paper will be announced in June. Those of you who would like to participate should make sure to obtain a recent WWW browser, such as Netscape 1.1b3 or Mosaic 2.6 in preparation of the conference. Complete instructions on how to configure these browsers for the ECCC will be forthcoming. We have not yet finalized plans on publishing the proceedings of ECCC-2 but we are committed to publishing them in some form. We are happy to recieve any suggestions or comments on this issue. For your information, publication of the Proceedings of the First ECCC on CDROM is expected in August 1995. Further information will be announced through the Computational Chemistry List, CHEMINF-L, and on the NIU WWW server (http://hackberry.chem.niu.edu:70/homepage.html) or feel free to contact me (Steven Bachrach) directly with your questions and comments at smb@smb.chem.niu.edu We look forward to another exciting conference in November! Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Feb 13 08:53:36 1995 Date: Mon, 13 Feb 1995 16:21:08 +0330 From: "E.TAJKHORSHID" To: chemistry@ccl.net Subject: 95.11.06 12th Iranian Congress of Physiology and Pharmacology >> 12th IRANIAN CONGRESS OF PHYSIOLOGY AND PHARMACOLOGY << Organized by the Iran University of Medical Sciences in Collaboration with Iranian Society of Physiology and Pharmacology Tehran (Iran), November 6-9, 1995 ****************************************************************************** Dear Colleague: The organizing committee of the 12th ICPP is honored to invite you to participate actively in this meeting. ****************************************************************************** TOPICS (Code): 1) Adverse Drug Reactions (100) 2) Aging (Gerontology) (101) 3) Autonomic Nervous System (102) 4) Biochemistry (103) 5) Biophysics and Biomedical Engineering (104) 6) Biopharmaceutics and Pharmacokinetics (105) 7) Blood and Blood Components (106) 8) Cancer and Neoplasia (107) 9) Cellular and General Physiology (108) 10) Central Nervous Systenm (109) 11) Chemotherapeutic Agents (110) 12) Clinical Pharmacology and Therapeutics (111) 13) Comparative Physiology (112) 14) Developmental Pharmacology and Toxicology (113) 15) Drug Interaction (114) 16) Endocrine System and Reproduction (115) 17) Environmental and Exercise Physiology (116) 18) Enzymes and Enzyme Regulation (117) 19) Ethnopharmacology (118) 20) Gastrointestinal Pharmacology (119) 21) Genetics (120) 22) Heart and Circulation (121) 23) Immunology and Immunopharmacology (122) 24) Inflamnmation and Anti-Inflammatory Agents (123) 25) Local Hormones and Autocoides (124) 26) Membrane and Transport (125) 27) Nutrition (126) 28) Pathobiology (127) 29) Pharmaceutical Chemistry (128) 30) Pharmacognosy (129) 31) Receptor and Molecular Pharmacology (130) 32) Renal Physiology and Pharmacology (131) 33) Respiratory System (132) 34) Toxicology (133) 35) Veterinary Physiology and Pharmacology (134) ****************************************************************************** Free communications will be presented solely as poster presentation. Abstract deadline: MAY 31, 1995 Deadline for abstract submission: April 30, 1995 Language: English / Farsi ------------------------------------------------------------------------------ Registration Form Title: Prof/Dr/Mr/Mrs/Miss/Ms Complete Name: Sex: Degree: Institutional Affiliation: Position Held: Mailing Address: Presenting: Poster ( ) Seminar ( ) Workshop ( ) None ( ) Category Code as appeared in the topic list: 1st. Choice [ ] 2nd Choice [ ] Registration Fees: Prior to June 31, 95 300 US$ ( ) After June 31, 95 400 US$ ( ) Student* 150 US$ ( ) * Please enclose proof of your student status. Payments: Please draft the registration fee, payable to: Prof. Massoud Mahmoudian, Secretary of 12th ICPP, in Bank Melli Iran, Eskan branch, Code 271, Tehran,IRAN and mail the receipt with the registration form to the congress secretary. ------------------------------------------------------------------------------ Just for visa applicants: Father's name: Date and place of birth: Nationality: Occupation: Passport No.: Date & place of issue: Exp. date: Place where visa to be issued: Duration of staying in IRAN: ////////////////////////////////////////////////////////////////////////////// ------------------------------------------------------------------------------ You may fill and email the registration form (and your abstract) to: MASMAH73@IREARN.BITNET ------------------------------------------------------------------------------ For further information contact: Prof. M. Mahmoudian Secretary of the Congress, International Relations Dept., Iran Universioty of Medical Sciences, P.O.Box 15875/6171, Tehran, IRAN FAX: +98-21-8016207 E-MAIL: MASMAH73@IREARN.BITNET [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Thu Aug 31 14:34 EDT 1995 Message-Id: <9508311752.AA22756@doe.ernet.in> Date: Thu, 31 Aug 95 14:01:50 +0530 From: Mrigank To: amber@cgl.ucsf.EDU Subject: 95.11.06 Natl. Workshop on Computer-Aided Protein Design NATIONAL WORKSHOP ON COMPUTER AIDED PROTEIN DESIGN ================================================== (November 6-10, 1995) Organized by Bioinformatics Centre, Institute of Microbial Technology Chandigarh. 160 014 THE THEME --------- Protein engineering, though originally conceived as a realm of molecular biology is now as multidisclipinary approach to the study of biological systems. Structural Biology and Molecular Biophysics are some of them. Though there is a many fold increase in the pace at which 3-D structures of proteins are now available, the protein sequences far outnumber it. Although the ultimate goal of all "protein engineers" is the prediction of 3-D structure from a given sequence, present day aims are somewhat more modest, like to find out what if a residue is replaced or deleted in a protein. This necessitates the usage of tools of Compu tational Chemistry, a field that has seen very rapid growth of late. The idea of this workshop is to familiarize the participants with the state of art in this area and to make them appreciate as to what information can one glean out from the information available with molecular biologists or biophysicists and with what degree of confidence and caution should it be used. What information does one get from just the protein sequence? How well can one predict the effect of mutations on proteins with known structure ? How and what kind of ideas can one get from structure to introduce desired properties into a protein? These will be the some of the questions the workshop will attempt to enlighten. Topics to be covered: -------------------- o Sequence Analysis o Protein Secondary/Supersecondary Structure o Homology Based Protein Modeling o Molecular Dynamics/Simulated Annealing o Genetic Algorithms o Graphic Representation of Protein Structure o Conformational Analysis Who Should Apply? ---------------- Biotechnologists, Molecular Biophysicists, Molecular Pharmacologists, Structural Biologists actively involved in R & D in the area of protein engineering/protein modeling. The workshop will be useful from research scholars to senior scientists working in academic institutions or industries. How To Apply? ------------ Applicants should send their application along, brief resume, and a statement of purpose briefly describing how this workshop will be useful to their research work. REGISTRATION ------------ Registration Fee: Academic: Faculty Rs. 500/- Students Rs. 300/- Industry: Rs. 3000/- Last Date: Applications must reach before September 20, 1995. Accommodation: Applicants needing accommodation must send request along with registration form. Travel Assistance: No travel assistance will be provided to the participants. TA/DA must be met by the participants' own sources. Number of Participants: There will be maximum of twenty(20) participants. ORGANIZING COMMITTEE -------------------- Dr. C. M. Gupta Chairman Dr. Amit Ghosh Co - chairman Dr. Naresh Kumar Member Dr. G. Sahn Member Dr. R. M. Vohra Member Mr. C. R. Suri Member Mr. G. P. S. Raghava Secretary Mr. Bijay Singh Member Dr. Mrigank Member REGISTRATION FORM ----------------- NATIONAL WORKSHOP ON COMPUTER AIDED PROTEIN DESIGN 1. Name (Mr./Ms).................................... 2. Designation ......................................... 3. Department/Institute........................... ...................................................................... 4. Address for communication............... ...................................................................... ...................................................................... 5. Telephone No. & Fax No...................... 6. Whether accommodation required ..... Date............... Signature of the candidate N.B. Please include your resume and statement of purpose with this form. Please do not send registration fee with this form. Registration fee would be procured from applicants selected for workshop after selection. THE CENTRE ---------- Bioinformatics Centre(BIC) at IMTECH was established in 1987 by Department of Biotechnology, Govt. of India. The objectives of the Centre is to create the infrastructure in the field of protein engineering and protein modeling. The resources available at the Centre includes : Hardware: DEC Alpha workstations (one DEC 3000/600 and seven DEC 3000/300LX) , PCs (Two 486, one 386, two 286) and one MicroVax II system. Software: AMBER , RasMol, MidasPlus, X-plor, MicroGenie, GMAP, DNAOPT, Cang, Hpat, DNASIZE, CPSSD, CONFang, GAMESS, BOSS, Modeller, etc. Databases: PDB, ATLAS (PIR,NRL_3D,ALN), CODONtab, RESTseq, Cang, Hpat, PROSITE, Rotamer Library(Dunbruck and Karplus), DSSP etc. Communication and other facilities: All the systems in the Centre are networked using TCP/IP on a ethernet. E-mail, access to internet, literature search etc. THE CITY -------- Chandigarh offers a rich fare of places of tourist interest such as the Rock Garden, Pinjore Garden, Botanical Garden and Sukhna Lake. The weather here in November is very pleasant (temperature 15o-25oC). Chandigarh is well connected by bus/Train/Air from Delhi. Many trains pass Via Ambala which is about 45 Km away from Chandigarh. There is frequent bus service between Ambala and Chandigarh. CORRESPONDANCE -------------- G. P. S. Raghava, Coordinator Bioinformatics Centre. Institute of Microbial Technology Sector 39 A, Chandigarh-160 014. Phones: 0172-690004, 0172-690908, Telex: 0395-7369-IMT-IN Gram : IMTECH Fax : 0172-690585, 0172-690632 ______________________________________________________________________________ There will be opportunity for venders to advertize and demonstrate their product. Intereseted parties can ask for details Mrigank ---- /Mrigank \/ Phone +91 172 690557 \ \Institute of Microbial Technology /\ Email: mrigank@imtech.ernet.in / /Sector 39A, \/ FAX: +91 172 690585 \ \Chandigarh 160 014 India. /\ / \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\// Science does not have a country, But Scientist has one -L. Pastuer [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Mon Jul 24 13:48:03 1995 From: "Wayne Huang" Date: Mon, 24 Jul 1995 10:47:33 -0700 Reply-To: huang@wavefun.com To: chemistry@ccl.net Subject: 95.11.08 Computational Chemistry Workshop Announcing the upcoming fall quarter schedule for ... ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ September 6-8, October 11-13 & November 8-10, 1995 For details see 95.09.06 announcement [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Apr 10 20:09:18 1995 From: Ralph Merkle To: chemistry@ccl.net Subject: 95.11.09 Molecular Nanotechnology Conference Date: Mon, 10 Apr 1995 16:52:32 PDT CALL FOR PAPERS Fourth Foresight Conference on Molecular Nanotechnology SUMMARY: The conference will be held November 9-11, 1995, in Palo Alto. It is a multidisciplinary meeting on molecular nanotechnology, that is, thorough three-dimensional structural control of materials and devices at the molecular level. Attendees will include chemists, materials scientists, physicists, engineers, and computer scientists interested in learning about the field and participating in its development. For further information, contact foresight@cup.portal.com, or see the Web page: ftp://ftp.parc.xerox.com/pub/nano/nano4.html ANNOUNCEMENT: Fourth Foresight Conference on Molecular Nanotechnology November 9-11, 1995 Palo Alto, California Sponsor: Foresight Institute Cosponsors: Caltech Materials and Process Simulation Center USC Molecular Robotics Lab Institute for Molecular Manufacturing This conference is a meeting of scientists and technologists working in fields leading toward molecular nanotechnology: thorough three-dimensional structural control of materials and devices at the molecular level. The conference will cover topics relevant to the pursuit of molecular control, drawing from fields such as: supramolecular chemistry and self assembly proximal probes (e.g. STM, AFM) biochemistry and protein engineering computational chemistry and molecular modeling computer science (e.g. computational models, system design issues) natural molecular machines (e.g. flagellar motor, ribosome) materials science mechanical engineering (CAD) and robotics many others Developments in these fields are converging, opening opportunities for fruitful collaboration in developing new instruments, devices, and capabilities. Topics and invited speakers include: Donald Brenner, N. Carolina State Univ. Simulated Engineering of Nanostructures Richard Colton, NRL Tip Surface Interactions Eric Drexler, Institute for Molecular Manufacturing Directions in Nanotechnology William A. Goddard III, Caltech Computational Chemistry and Nanotechnology Tracy Handel, UC Berkeley Protein Design Adm. David Jeremiah, USN (Ret.), Technology Strategies and Alliances, (Topic to be announced) Ralph Merkle, Xerox PARC Design Considerations for an Assembler Charles Musgrave, MIT Chemical Synthesis of Nanomachinery Aristides Requicha, USC Molecular Robotics Richard Smalley, Rice University Nanotechnology at Rice J. Fraser Stoddart, University of Birmingham The Art and Science of Self-assembling Molecular Machines FEYNMAN PRIZE The 1995 Feynman Prize in Nanotechnology (and accompanying $10,000 award) will be presented at the meeting to the researcher whose recent work has most advanced the development of molecular nanotechnology. Nomination information is available from the Foresight Institute, or see on the Web ftp://ftp.parc.xerox.com/pub/nano/feynmanPrize.html DEMONSTRATIONS Leading vendors will demonstrate products useful in the pursuit of molecular control, including molecular modeling software and hardware, and proximal probe systems (e.g. STM). CALL FOR PAPERS Contributions on relevant topics are solicited for presentation in lecture or poster format. Potential contributors are asked to submit an abstract (200-400 words), including names, addresses, telephone and fax numbers of the author(s), email address, and an indication of whether oral or poster presentation is preferred. Papers of both kinds will be reviewed for publication. Authors will be encouraged to make their papers available electronically, and accepted preprints will be published on the Web. In choosing papers, priority will be given to (1) cogent descriptions of the state of the art in techniques relevant to the construction of complex molecular systems, (2) well-grounded proposals for multidisciplinary efforts which, if funded and pursued, could substantially advance the state of the art, and (3) reports of recent relevant research. JOURNAL & BOOK PUBLICATION OF PROCEEDINGS Proceedings of the conference will be refereed and published in a special issue of the international journal Nanotechnology and later in book form. Abstracts due June 30, 1995 Notification of acceptance August 1, 1995 Manuscripts due October 15, 1995 Abstracts should be directed to the Foresight Institute, Box 61058, Palo Alto, CA 94306, USA; fax 415-324-2497; email foresight@cup.portal.com. SITE AND ACCOMMODATIONS Conference sessions will be held at the Hyatt Hotel in Palo Alto. Accommodation arrangements should be made directly with the hotel. Reservations should be made by October 23; when making reservations, mention that you are attending the "Foresight Nanotechnology Conference" to obtain the lower conference room rate. Deposits in the amount of the first night's stay plus tax are required to guarantee reservations; these are refundable up to 6 PM on the date of arrival. Room rate: $93, single or double occupancy, plus 10% local tax. Hyatt Hotel 4219 El Camino Real Palo Alto, CA 94306 (415) 493-8000 tel (415) 858-1151 fax TRANSPORTATION The conference site is easily reached from San Francisco International Airport and San Jose International Airport. Information on ground transportation services will be mailed to registrants. REGISTRATION FORM (please print and mail or fax) Name: Title: Dr. Prof. Ms. Mr. Address: Tel.: Fax: Email: Position (programmer, professor, director, etc.): Organizational affiliation (for your badge): How did you hear about this conference: The registration fee includes the scientific program, Wednesday evening reception, Thursday and Friday luncheons, and a copy of the proceedings journal issue. (Student and one-day rates do not include proceedings.) Amounts over $100 are tax-deductible as a charitable contribution. postmarked: by Sept. 1 after Sept. 1 Regular $350 $400 Academic, nonprofit, governmental $275 $325 Student $100 $125 One day (specify day) $135 $160 Amount enclosed: $ Payment may be made by VISA, MasterCard, check, or international money order valid in the U.S. Make checks payable to "Foresight Conferences"; checks and bank drafts must be in U.S. dollars drawn on a U.S. bank. Refunds of registration fees can only be made on receipt of a written request which must be postmarked no later than September 15, and are subject to a $50 administrative fee. Credit card registrations may be faxed. Card #: Exp. date: Signature (required for credit card registrations): Mail or fax registration to: Foresight Institute Box 61058, Palo Alto CA 94306 USA Tel. 415-324-2490 Fax 415-324-2497 Internet: foresight@cup.portal.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Thu May 25 05:11:26 1995 Date: Thu, 25 May 1995 10:07:04 -0300 (BST) From: awhit@DIR.MCC.AC.UK Subject: 95.11.14 2nd Int. Conf. Chemical Information Users To: Multiple recipients of list CHMINF-L UNIVERSITY OF MANCHESTER UMIST MANCHESTER COMPUTING CENTRE *********************************************** 2nd INTERNATIONAL CONFERENCE for CHEMICAL INFORMATION USERS *********************************************** Tuesday 14th and Wednesday 15th November 1995 MANCHESTER, UK The purpose of the Conference is to address the needs of users of chemical information from both the academic and industrial sectors. It will provide an opportunity for users to meet with other users, and with researchers and information providers in order to exchange views and to discuss problems, with the aim of influencing future provision of chemical information. The Conference comprises of five sessions. CONFERENCE PROGRAMME Tuesday 14 November 11.00 - 13.00 Arrival and Registration: Manchester Conference Centre-Weston Building, UMIST 12.00 Buffet Lunch in the Exhibition Hall - Weston Building Assemble in Weston Lecture Theatre, Weston Building 13.00 Introduction: "Two years is a long time in chemical information" Dr John M Barnard (Barnard Chemical Information Ltd, Sheffield) SESSION 1 - Use and Manipulation of Molecular Strucuture 13.30 "Applications of 3D structural databases in chemistry and drug design" Dr Frank H Allen (Cambridge Crystallographic Data Centre) 14.00 "Bioinfomatics in the UK" Dr Alan Bleasby (Daresbury Laboratory, EPSRC) 14.30 "Mass spectrometry databases: current position and future requirements" Professor Jim H Scrivens (ICI Chemicals and Polymers, Wilton) 15.00 Tea in the Exhibition Hall 15.30 "Automated structure elucidation with SpecInfo 3" Dr Mickael Penk (Chemical Concepts GmbH, Germany) 16.00 "A review of programs for de novo drug design" Dr Val Gillet (University of Sheffield) 16.30 "The role of chemical information in computer-aided drug discovery" Dr Darren Green (Glaxo-Wellcome Medicines Research Centre, Stevenage) 17.00 End of Session 19.00 Sherry Reception sponsored by Synopsys Scientific Systems Ltd in the Exhibition Hall 20.00 Conference Dinner in the Restaurant Wednesday 15 November SESSION 2 - New Directions for Chemical Information 08.45 "Electronic chemistry libraries: problems and changes" Dr Engelbert Zass (Chemie-Bibliothek, ETH, Z=C5rich) 09.30 "SciFinder: the Glaxo-Wellcome experience" Dr Stephanie North (Glaxo-Wellcome Medicine Research Centre, Stevenage) 10.00 "Recent developments in similarity and dissimilarity searching" Professor Peter Willett (University of Sheffield) 10.30 Coffee in the Exhibition Hall 11.00 "Electronic journals in chemistry" Mr Fytton Rowland (Loughborough University of Technology) 11.30 "A chemical information sabbatical: information provision and training in an academic setting" Mr Roger Beckman (Indiana University, USA) 12.00 Academic Forum Dr Diana M Leitch (John Rylands University Library of Manchester) Dr Henry Rzepa (Imperial College, University of London) 12.45 Lunch in the Exhibition Hall SESSION 3 - Information and Safe Chemical Practice 13.30 "Superhighway access to OSH, environment and fire information" Mrs Sheila Pantry OBE (Sheila Pantry Associates, Sheffield) 14.15 "IUCLID - a database on chemical substances information as a tool for the EU risk assessment programme" Mr Christian Heidorn (European Chemicals Bureau, Italy) SESSION 4 - Developments in Chemical Patent Information 14.45 "The importance of patents and patent information for academics" Helen Schofield (UMIST, Manchester) 15.15 Tea in the Exhibition Hall 15.45 "Searching full text documents in chemistry" John Brennan (European Patent Office, The Hague) 16.15 "Impact of new technologies: chemical patent information products" Dr Bill G Town (Derwent Information Ltd, London) SESSION 5 - The Way Forward 17.00 Discussion/Forum 17.30 Closing Remarks and Conclusion of Conference CURRENT LIST OF CONFERENCE EXHIBITORS BIO-RAD CHAPMAN & HALL LTD CHEMICAL CONCEPTS GmbH DERWENT INFORMATION LTD ROYAL SOCIETY OF CHEMISTRY STN INTERNATIONAL SYNOPSYS SCIENTIFIC SYSTEMS LTD LINKED MEETINGS (independent of the conference) The following meetings will be held: Wednesday 14 November 10.00 - 12.00 STN User Meeting Conference Room 6: refreshments and online demonstrations(open forum) 17.10 Chemical Structures Association, Annual General Meeting (open to Association members only) 18.00 BIDS User Meeting Speakers: Chris Cooksey - "Jewels from the mailbox", Terry Morrow - "The chemistry of BIDS" (open forum) Registration for the conference is not necessary for attendance at these linked meetings. JOINT ORGANISERS Dr J M Bruce (Chemistry Department, University of Manchester) Dr V Gillet (Department of Information Studies, University of Sheffield) Dr D M Leitch (John Rylands University Library of Manchester) Ms H Schofield (Joule Library, UMIST) Mr R J Stephenson (Manchester Computing Centre) Dr A Whiting (Chemistry Department, UMIST) Professor P Willett (Department of Information Studies, University of Sheffield) =46urther details, application forms and information about the exhibition is available from: Ms H Schofield, Chemistry Department Library, UMIST, PO Box 88, Manchester M60 1QD, UK, Tel: +44(0) 161 200 4420, Fax: +44(0)161 200 4941 Email: helen.schofield@umist.ac.uk If you are interested in receiving further details, please fill- in and send the following: Surname . . . . . . . . . . . . . . . . . . . . . . . . . . =46irst Name . . . . . . . . . . . . . . . . . . . . . . . . Company or Institution . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . OR visit the UMIST Chemistry Department HOME PAGE at http://uchsg11.ch.umist.ac.uk for further details, cost and registration form. Dr Andy Whiting Chemistry Department =46araday Building UMIST PO Box 88 Manchester M60 1QD UK Tel. (0161)200 4524 =46ax. (0161)236 7677 Email. awhit@dir.mcc.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Tue Jun 13 06:26:11 1995 Subject: 95.12.06 Theoretical Chemistry Days No 3 To: chemistry@ccl.net Date: Tue, 13 Jun 1995 11:13:09 +0100 (BST) From: Jonathan Connor Royal Society of Chemistry: Theoretical Chemistry Group Statistical Mechanics and Thermodynamics Group and EPSRC Collaborative Computational Project No. 5: Computer Simulation of Condensed Phases THEORETICAL CHEMISTRY DAYS No. 3: RECENT ADVANCES IN MOLECULAR SIMULATION A half-Day meeting to be held in the Department of Chemistry, University College, London on Wednesday 6th December 1995, from 13.30 to 17.10. Programme 1330 Chairman's Introduction, Professor J. N. L. Connor (University of Manchester) 1340 Keynote Lecture: Molecular Simulation: Recent Advances. Professor D. J. Tildesley (University of Southampton). 1430 Simulation of Polymers: Recent Advances. Professor J. H. R. Clarke (UMIST). 1455 Tea 1530 Plenary Lecture: Molecular Dynamics from First Principles: Recent Advances. Professor R. Car (Ecole Polytechnique Federale de Lausanne, Switzerland). 1620 Simulation of Stretched Crystals: Recent Advances, Professor R. M. Lynden-Bell (Queen's University, Belfast). 1645 Simulation of Liquid Crystals: Recent Advances, Doctor M. P. Allen (University of Bristol). 1710 Close Organiser: Professor J. N. L. Connor, Department of Chemistry, University of Manchester, Manchester M13 9PL. Local Organiser: Doctor Sally Price, University College London. -- ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 0161-275-4693 (national) Department of Chemistry, :+44-161-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 0161-275-4686 or 4600 England. Fax: 0161-275-4734 or 4598 ****************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Mar 13 15:28:02 1995 Date: Mon, 13 Mar 1995 11:32:22 -0800 (PST) From: "Steve Thompson: VADMS genetics" Subject: 96.01.03 Pacific Symposium on Biocomputing |Registration and Conference Details: |For a detailed list of sessions, session chairs, registration and |hotel registration forms, please see our web site: | | http://cgl.ucsf.edu/psb | |If you do not have access to Mosaic or Netscape to connect to |our web site, please send email to Sharon Surles, |PSB-1 Conference Coordinator at | | psb@intsim.com | |OR fax to Sharon Surles, Interactive Simulations, Inc. (619) 658-9463. | Dear Colleague, Please find enclosed a "Call for Papers, Demonstrations and Participation" for the upcoming workshop on Biocomputing Education: Challenges and Opportunities to be held as part of the First Pacific Symposium on Biocomputing (PSB-I), the agenda of which can be found following the Call. We are excited about this meeting and the workshop. To the best of our knowledge (and please correct us if you have knowledge that we are wrong), this will be the first time that a forum on educational issues will be included in a meeting on computational approaches to molecular biology. Please take a few minutes to fill out and return the enclosed questionnaire. We would especially like your comments regarding what you think are the most important issues in biocomputing education. Plan to submit a paper if you can, but at least mark the meeting on your calendar and consider joining us in Hawaii next year. Regards, Susan J. Johns Steven M. Thompson A. Keith Dunker ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CALL FOR PAPERS, DEMONSTRATIONS AND PARTICIPATION Biocomputing Education: Challenges and Opportunities First Pacific Symposium on Biocomputing Ritz Carlton Hotel, Big Island, Hawaii --- January 3-6, 1996 Susan J. Johns, Steven M. Thompson, and A. Keith Dunker Center for Visualization, Analysis and Design in the Molecular Sciences (VADMS) and the Department of Biochemistry and Biophysics Washington State University Pullman, WA 99164-1224 & 4660 Phone: (509) 335-0424 & 335-5322 FAX: (509) 335-0540 & 335-9688 E-mail: prcadms@jaguar.csc.wsu.edu thompson@jaguar.csc.wsu.edu dunker@jaguar.csc.wsu.edu The need for a forum on educational issues: Philosophically, we have come to the view that computer science is to molecular biology as calculus is to physics, yet at present there is really no well defined curriculum for computational molecular biology. Although specific individuals have developed courses or workshops, educational materials such as textbooks or laboratory exercises based on existing courses or workshops are not widely available. In addition to the absence of formal materials, there is also a lack of communication among those of us who are now teaching courses in this domain. Correcting the deficiencies regarding the lack of educational materials and the lack of communication on educational issues represents both a challenge and an opportunity for the community of scientists who are currently doing research in biocomputing. A workshop: Recognizing the need for the development of an educational forum, the Pacific Symposium on Biocomputing (PSB) has included our workshop on biocomputing education as part of its overall program. Our hope is that this workshop on biocomputing education will become an important node with regard to the dissemination of educational materials, information, and approaches in this field. To the end of improving communication, we encourage your formal or informal participation at our workshop on educational issues. Bring your course outlines, syllabi, laboratory exercises, videotapes, CD-ROMS or whatever educational materials you have developed or that you use for teaching computational approaches to biology, especially molecular biology. We hope to have a very open discussion about what works and what does not and what needs to be done in the future. Submission of papers: We also encourage you to submit full technical papers or abstracts for posters on biocomputing education to be included in the general refereeing process. We envision that such papers could range from philosophical discussions on biocomputing education to the nuts-and-bolts of particular courses or workshops that are enjoying significant success. Given a sufficient number of refereed papers submitted on biocomputing education, additional time will be allocated by the PSB organizers for their presentation. Submitted papers and abstracts will be carefully peer reviewed by at least 3 independent referees for publication in an archival proceedings. Publication of a full paper is required for oral presentation. Submissions from researchers who desire to present their work at the conference without the publication of a full paper are eligible for exhibition space in the poster and demonstration sessions. Publication: In addition to traditional print options, PSB is exploring the possibility of publishing its proceedings as the first in a series of peer-reviewed electronic conference publications from a major scientific publisher. Authors would have the ability to include extensive color graphics, animations, datasets and source code in papers published electronically and to obtain printed versions of individual papers by facsimile. The publisher would offer attractive licensing arrangements for the series, intending to insure the greatest possible availability in libraries and other institutions. Whether we opt for electronic publication or not, we hope to have the contents of the proceedings indexed in Medline and elsewhere. PSB is also exploring the possibility of CD-ROM distribution, as well as a follow-up book with extended versions of the best papers. We hope that these forward-looking publication efforts will encourage you to submit your best upcoming work to this conference. Key dates: Immediate -- Return of questionnaire June 15 -- Abstract of papers, presentation or demonstration July 1 -- Feedback from us on abstracts July 27 -- Full papers due September 11 -- Notification of acceptance, with comments October 2 -- Final, revised manuscripts due Conference registration for authors is required along with the submission of the final paper on October 2. There will be an early registration discount for people who register on or before that date. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ First Pacific Symposium on Biocomputing (PSB-I) Ritz Carlton Hotel, Big Island, Hawaii --- January 3-6, 1996 The conference will consist of several tracks: ' The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution Chairs: Richard A. Goldstein & Russ B. Altman Contact: altman@comis.stanford.edu ' Interactive Molecular Visualization Chairs: Michael Teschener and Chris Henn Contact: micha@basel.sig.com ' Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics Chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai Contact: tom@binghamton.edu ' Discovering, Learning, Analyzing and Predicting Protein Structure Chairs: Richard H. Lathrop & A. Keith Dunker Contact: dunker@jaguar.csc.wsu.edu minitracks: ' Population Modeling Chair: John Conery Contact: conery@cs.uoregon.edu ' Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution Chairs: Martin Field & Jiali Gao contact: mjfield@ubs.fr ' Models of Control Systems in Biology Chair: Seth Michelson contact: seth.michelson@syntex.com ' Computational Studies on the Design of Protease Inhibitors Chair: C. N. Hodge Contact: hodgecn@lldmpc.dnet.dupont.com and workshops: ' Internet Tools for Computational Biology Chair: Reinhard Doelz Contact: doelz@ubaclu.unias.ch ' Biocomputing Education: Challenges and Opportunities Chairs: Susan J. Johns, Steven M. Thompson & A. Keith Dunker Contact: thompson@jaguar.csc.wsu.edu Key dates: July 27 -- Full papers due September 11 -- Notification of acceptance, with comments October 2 -- Final, revised manuscripts due ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Pacific Symposium on Biocomputing --- Educational Issues Questionnaire Please provide us with the following information: Name: E-Mail: Address: Telephone: FAX: General comments on Biocomputing Education: Courses or workshops you are teaching in the broadly defined field of "Biocomputing" and the year such courses or workshops began: A brief statement of your willingness to participate in the 1996 meeting as one: ' Who would submit a paper by early June describing course, workshop or curriculum issues and who would subsequently attend the meeting to present the paper if accepted; (yes or no): if yes, tentative title: ' Who would plan to attend the meeting, participate in panel discussions, software demonstrations, and workshops on educational issues, but who would not submit a paper; (yes or no): ' Who might or might not attend the meeting, but who would be willing to review papers. (yes or no): Names and addresses of others who might be interested in participating in the educational session, especially the names and addresses of possible referees: Finally, as there might be some funds available to support speakers, please indicate whether you would require financial support to attend the meeting as a speaker. Funds would be absolutely required, yes or no: Please FAX the filled-out questionnaire to (509) 335-9688 or e-mail to: thompson@jaguar.csc.wsu.edu or mail to: Steve Thompson Washington State University VADMS Center Pullman WA 99164-1224 ========================================================================== >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> ^ v ^ Call For Papers, Abstracts and Demonstrations v ^ v ^ for the v ^ v ^ Pacific Symposium on Biocomputing v ^ v ^ Kohala Coast, Island of Hawaii - January 3-6, 1996 v ^ v <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from the North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com ========================================================================== ***************************************************************** * * * Call For Papers, Abstracts and Demonstrations * * * * COMPUTATIONAL STUDIES ON THE DESIGN OF PROTEASE INHIBITORS * * * * Minitrack for the Pacific Symposium on Biocomputing * * * * Kohala Coast, Island of Hawaii * * * * January 3-6, 1996. * * * ***************************************************************** Regulation of protease function has become an important strategy in combating human disease, due in part to the ubiquity of protease enzymes, but also because they are vulnerable to specific and selective inhibition by relatively small molecules. There has been an enormous increase in structural and activity data on proteases and their inhibitors over the past several years. Evaluation of similarities as well as differences in these systems allows us to identify emerging trends and develop design strategies. An increasing number of designed protease inhibitors are currently in clinical and preclinical development, so now is also a good time to assess the impact of computational approaches to studying these biological systems on the efficiency of the drug discovery process. This track will highlight the development and application of computational tools for the discovery of inhibitors of clinically relevant proteases within and across enzyme classes. Scientists who have made significant contributions to research on ligand-protease docking, dynamics simulations of ligand binding, the effects of entropy, solvation or long-range electrostatics on binding, prediction of binding modes and affinities, de novo design or related areas are encouraged to submit abstracts or full papers. Preference will be given to laboratories with experience in more than one class of protease target, since a major aim of the track is to compare and contrast strategies and structural features across classes. Note that original, unpublished research is required for this symposium. Details on the symposium can be found in the general announcement, attached. If you are interested in submitting a paper or abstract for this session, please contact: C. Nick Hodge Head, Computer-Aided Drug Design DuPont Merck Pharmaceutical Company PO Box 80353 Wilmington, DE 19880-0353 hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) --------------------------------------------------------------------------- The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Wed Jul 5 13:55:56 1995 From: John Oversby To: sci-ed@mailbase.ac.uk Cc: john oversby Subject: 96.01.07 Modelling conference, Reading, UK Modelling conference, Leighton Park School, Reading (next to the university), 7th January, 1996, 10 am - 4 pm The conference will deal with areas of modelling in school science and technology, in museum education, and in science and technology at large. A leaflet explaining the nature of the programme is available from Mrs Y Lowe, Department of Science & Technology Education The University of Reading Bulmershe Court Earley Reading RG6 1HY UK Telephone 01734 318869 Fax 01734 318650 e-mail esslowey@reading.ac.uk Call for registration: 10 pounds sterling, inclusive of refreshments and buffet lunch. There will be ample room for parking. Places are limited and will be allocated in order of application. Please supply details of name, institution, correspondence address and telephone/fax numbers, and area(s) of interest. Call for poster papers: please provide a title and a synopsis for consideration by the organising committee by September 30th. Poster papers should relate directly to the theme of the conference and will be displayed during an extended lunch period. More details should be available with the ASE preliminary handbook for the Reading Meeting, sent to members of ASE in September. The Modelling Conference follows on immediately after the ASE Annual Meeting. Please contact me with any further questions. John Oversby - on behalf of the organising committee. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.03.24 American Chemical Society in New Orleans Call for Papers =============== A symposium entitled 'Handling the Information Explosion in Combinatorial Chemistry' will be held in the Division of Chemical Information (CINF) of the ACS at the 1996 Spring Meeting, New Orleans, March 24-29 1996. The symposium will focus on the problems of handling the massive amount of chemical information generated by combinatorial chemistry projects. Presentations are invited which discuss the problems of registration of libraries and their components; searching in combinatorial library databases; tracking of libraries, components and precursors; and ties between chemical information systems and automated synthesis and screening. Contributions which avoid direct sales pitches are invited from vendors and papers from end-users describing their experiences using commercial combinatorial chemistry software, developing in-house systems or integrating combinations of the two are particularly welcome. If you are interested in contributing to this symposium, please send a short summary highlighting the topics you wish to address to the address below. Official ACS abstracts are due by 1st Novemeber. Please send your summary and any enquiries to: Mark G. Bures, Robert D. Brown, Yvonne C. Martin Abbott Laboratories, D47E/AP10, 100 Abbott Park Road Abbott Park, IL 60064-3500. Phone: (708) 937 4981 (secretary) Fax: (708) 937 2625 Internet: mark.bures@abbott.com, brownr@abbott.com, yvonne.martin@abbott.com. ================================================================= CORRECTED SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Monte Carlo Methods in Chemistry 211'th American Chemical Society National Meeting New Orleans March 24-29, 1996 Sorry I messed up the dates on the previous announcement. The sessions are on the 24th and 25th. Purpose: This symposium will focus on the use of Monte Carlo in all of computational chemistry. There will be sessions on Monte Carlo in classical dynamics, statistical mechanics, and quantum mechanics, both in theory and applications. Sponsor: The Computers in Chemistry Division of the American Chemical Society. Program: Sunday, March 24, 9 a.m. - 12 p.m. Monte Carlo methods for Quantum Systems Sunday, March 24, 2 p.m. - 5 p.m. Monte Carlo methods in Classical Mechanics Monday, March 25, 9 a.m. - 12 p.m. Monte Carlo methods, general (optimization, etc.) Format: There will be six 30 minute talks in each session for a total of 18 talks. All other contributions will be put into the poster sessions. Oral presentations are on a first-come-first-served basis. Deadline: All abstracts must be submitted to me no later than October 1, 1995. Please send me e-mail a.s.a.p if you wish to give an oral presentation. Those people who have already indicated that they will definitely come just need to send me the ACS abstract form. Those who have contacted me, but did not state definitely that they wish to be on the program, please send e-mail to confirm whether or not you are coming. Abstracts: All abstracts must be submitted on an OFFICIAL ACS abstract form. If you don't have one, contact me or you can get sent to you from the ACS web site, www.acs.org. ======================================================================== Brian L. Hammond _/_/_/_/ _/_/_/ _/_/_/_/_/ Computational Research Div. _/ _/ _/ _/ Fujitsu America, Inc. _/_/_/ _/_/_/_/_/ _/ 3055 Orchard Drive _/ _/ _/ _/ San Jose, CA 95134 _/ _/ _/ _/_/_/_/_/ Tel: (408) 456-7322 Fax: (408) 456-7071 Email: brianh@fai.com ========================================================================= **************** Call for Papers National ACS Symposium, New Orleans March 24 - 28, 1996 Symposium on "Computational Chemistry Assisted Drug Discovery" **************** This symposium will focus on areas of computational chemistry that have been fruitfully applied as part of the drug discovery process. Any area of computational chemistry may be included, however, the emphasis should be on the application of computational methodologies rather than the details of methodological development. The highest priority will be given to relatively new drug - related discovery stories, even if the projects have not, as yet, reached fruition. It is recognized that computational chemistry is usually only part of the overall discovery process. Contributors are, therefore, welcome (and encouraged) to present other aspects of the research program as appropriate, in addition to the computational chemistry component. Please submit a tentative title for your presentation and a brief description of its content. Responses prior to July 30, 1995 would be greatly appreciated. James R. Damewood damewoodjr@zen.com Lead Discovery Department Zeneca Pharmaceuticals 1800 Concord Pike Wilmington, DE 19897 ========================================================================= >> CALL FOR PAPERS << --------------- I am organizing a symposium for the Division of Chemical Information (CINF) of the ACS entitled "Managing Information in Databases of Three-Dimensional Structures" at the Spring ACS meeting in New Orleans, 24-29 March 1996. I would like to broadly focus of the symposium on the several aspects of _3D_ information management (e.g. integration with modeling/relational data, generation/storage of 3D structures, flexibiliy in searching, efficient indexing methods, etc.), and especially those that are potentially problematic as the compound generation process becomes more automated (i.e., via combinatorial methods). All _scientific_ presentations are welcomed; sales/ marketing presentations are actively discouraged (commercial and academic alike!). If you would like to contribute to this symposium, please send me four (4) copies of a 150 word abstract, including the original ACS abstract form, before 30 October 1995 at: Scott D. Kahn Biosym/Molecular Simulations 555 Oakmead Parkway Sunnyvale, California 94086-4023 Phone: (408) 522-0100 (secretary) FAX: (408) 522-0199 Email: skahn@msi.com or sdk@biosym.com ACS abstract forms can be obtained from me or from ACS Headquarters (Tel. 202-872-4396; email: natlmtg@acs.org). ------ Scott D. Kahn, Biosym/MSI (408) 522-0100 Email : scott@ba.msi.com or skahn@msi.com FAX (408) 522-0199 ========================================================================= Symposium: Utilization of Information in Databases of Biologically Active Compounds Location: American Chemical Society 211th National Meeting Division of Chemical Information (CINF) New Orleans, Louisiana USA Date: March 24-28, 1996 This symposium will focus on information requirements during drug discovery and how information about biologically active compounds can be used at all levels of the drug discovery process. Several invited speakers have been confirmed for the symposium. If you are interested in contributing to this symposium, please send a summary of about 200 words describing your presentation by November 1, 1995 to: Robert W. Snyder MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Phone: (510) 895-1313 Fax: (510) 614-3652 Email: bobs@mdli.com Abstracts for accepted papers must be submitted by November 15, 1995 on official ACS abstract forms. For those wishing to attend, I look forward to seeing you in New Orleans. ========================================================================= Here is the preliminay schedule for the Computers in Chemistry Division's program for the New Orleans ACS meeting. Please remember that the deadline for getting abstracts in is the end of October (yes, it is earlier than several other divisions, but that's life). Although there is some leeway to the the deadline, I reserve the right to reject any paper submitted after the deadline. In any case, no paper will be accepted after my final program goes to ACS (notice I do not tell you when that date is...). The symposia organizers have made every attempt to accept as many contributed papers as possible. However, many of the symposia are expected to be popular. Therefore, I suggest you contact the organizer now if you are interested in submitting a paper to see if there is space available. There will always be room in the poster session (we had over 300 attendees to the poster session in Chicago, most stayed for the entire evening), as well as the general oral (although I recommend a poster, it seems to attract a larger audience). The preliminary agenda for New Orleans is: Symposium Sunday Monday Tuesday Wdnesday Thursday Applic in Env Chem P D S.E. MO Theory D D Drug Discovery D D P Object Oriented D Monte Carlo D A Experiment Design P D General Oral D General Poster E Sci Mix E Phys Prop Est P D Frugal Chemist D Databasing D Computers in Chemistry Award A D= All Day P= Afternoon A= Morning E= Evening Session Organizers Needed Despite the overall success of offering symposia, COMP still is in need of additional orgranizers for symposia at Las Vegas, Dallas and Boston (Fall 1997 and beyond). Organizing a symposium can be challenging, but at the same time, rewarding and enlightening. If you are interested in organizing a symposium, or have ideas for new symposia within COMP, do not hesitate to contact the Program Chair (that's me, folks). The electronic poster session was a big hit, with over 1000 "visitors" to the infobahn homepage. We are intending to attempt another electronic poster session again in New Orleans, but with some modifications. Hopefully, ACS will not assign us a room for the electronic posters this time (causing a bit of confusion). Plus, it is our intent to a) list the posters in the program for Sunday, and b) have an Internet link outside of the COMP meeting rooms (maybe even at the poster session...). Anyway, Ton, Henry and Steve deserve lots of thanks for making it work in Chicago. George Famini COMP Program Chair The list of symposia (full title) and organizers for New Orleans is: Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI , Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1995 to respective session or symposium chairpersons. Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235- 2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3813 ext. 3192; fax: (614)447-3813; email kcross@acs.org. Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251-6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@sumhcc1.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.com. Electronic Poster Session - Dr. Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115 Phone: (815)753-6863, smb@smb.chem.niu.edu, Fax: (815)753-4802 General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. ================================================================== CINF Program Are you planning to visit New Orleans next March? Are you planning= to present a paper or poster at the Spring ACS meeting? Read on. The Division of Chemical Information (CINF) of the ACS just concluded a very successful program at the Fall ACS meeting in Chicago and we hope to do the same in New Orleans. You will notice that the program adresses many of the issues facing information providers and users today in a fast changing environment. The topics range from the use of neural networks to the development of user-friendly interfaces for the occasional user. The titles of planned symposia and the names and addresses of the organizers are shown below. If you have material which you believe addresses any of the topics and and which you would like to present, now is the time to get organized and submit your abstract before the deadline (end of October) to the respective organizer(s). The framework of any symposium consists of invited papers but there is always room and need for additional presentations; we are inviting you take up the challenge and enjoy the enlightenment of stimulating discussions with your peers. Since the sessions generally fill up rapidly I suggest you contact the organizer(s) very soon to inquire if space is available. In addition to the structured symposia we offer you the possibility to present your research in a poster or general oral session. Did you ever want to discuss with your colleagues the results of complex patent searches or of developing effective pharmacophores and syntheses using biological or reaction databases? Did you develop new software, algorithms, databases or applications that improve on existing methodologies? Did you find new ways of teaching the use of chemical information to the non-specialist? We invite you to present your findings and send in your abstracts soon. Posters are the preferred medium since they generally attract larger audiences and provide a better forum for discussions. Any suggestions for future symposia (Orlando, San Francisco and Las Vegas) should be directed to me. We need your input! Hope to see you in New Orleans! Guenter Grethe CINF Program Chair ------------------------------------ Symposia for New Orleans: Program Chair: Guenter Grethe, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577. Tel.: (510) 895- 1313, ext.1430; Fax: (510) 614-3652; e-mail: guenter@mdli.com. Assistant Chair: Jacqueline Macia, Chapman & Hall, One Penn Plaza, New York, NY 10119. Tel.: (301) 699-7777; Fax: (301) 699-1110; e-mail: jamacia@cpcug.org. Four (4) copies of 150-word abstract including the original ACS abstract form are due October 30, 1995, to respective session or symposium chairpersons. To obtain abstract forms contact your session chairperson or ACS Headquarters: Tel.: (202) 872-43961; e-mail: natlmtg@acs.org. General Papers and Posters - Guenter Grethe, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, (510) 895-1313, ext, 1430, fax (510) 614-3652, e-mail guenter@mdli.com Neural Networks in Chemistry - Johann Gasteiger, Computer-Chemie- Centrum, Institut fuer Organische Chemie, Universitaet Erlangen- Nuernberg, Naegelsbachstr. 25, D-91052 Erlangen, Germany, +49 9131 856570, fax +49 9131 856566, e-mail johann.gasteiger@eros.ccc.uni- erlangen.de AI-Based (=93Smart=94) Techniques for End-User Searching - Jacqueline Macia, Chapman & Hall, One Penn Plaza , New York, NY 10119, (301) 699-7777, fax (301) 699-1110, e-mail jamacia@cpcug.org Managing the Information Explosion in Combinatorial Chemistry - Mark G. Bures, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064-3500, (708) 937-5458, fax (708) 937-2625, e-mail mark.bures@abbott.com Managing Information in Databases of Three-Dimensional Structures - Scott D. Kahn, Molecular Simulations, Inc., 555 Oakmead Parkway, Sunnyvale, CA 94086, (408) 522-0100, fax (408) 522-0199, e-mail skahn@msi.com Information Needs of Regulated Chemical Research - Darleen Looney, American Cyanamide, P. O. Box 400, Princeton, NJ 08543- 4000, (609) 799-0400, fax (609) 275-3535, e-mail looneyd@pt.cyanamid.com Utilization of Information in Databases of Biologically Active Compounds - Robert W. Snyder, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, (510) 895-1313, ext.1162, fax (510) 614-3652, e-mail bobs@mdli.com Use of Chemical Information in Academia - Kitty Porter, Duke Chemistry Library, PO Box 90355, Durham, NC 27708-0355, (919) 660-1578, fax (919) 681-8666, e-mail: kitty@chem.duke.edu. Environmental Information Management - John J. Brennan, Rohm and Haas Company, 100 Independence Mall West, Philadelphia, PA 19106- 2399, (215) 592-2429, fax (215) 592-6761, e-mail: mahijb@rohmhaas.com. ================================================================= A Frugal Chemist's Software Symposium will be held by the Computers in Chemistry (COMP) Division of the American Chemical Society at the Spring Meeting, New Orleans, March 24-29 1996. Frugal is defined as: avoiding unnecessary expenditure of money, thrifty, costing little, inexpensive. The symposium will focus on using different software to do research or teach chemistry on a budget. Presentations are invited about software or applications of existing software which have been used to accomplish a chemist's goals when money is limited. A title, and short abstract is needed by November 1st, 1995. Send abstracts and questions to: Dr. Charles G. James, Jr. Dept. of Chemistry, University of North Carolina at Asheville Asheville, NC 28804-3299, USA, VOICE: (704)251-6443 FAX: (704)251-6041 E-mail: james@unca.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemind-l@derwent.co.uk Wed Jun 28 21:30:26 1995 Date: Thu, 29 Jun 95 02:32 GMT From: GUENTER GRETHE To: Multiple recipients of list Subject: 96.06.02 4th Int. Conf. on CHEMICAL STRUCTURES 1996 This circular is being sent to multiple lists. FIRST CIRCULAR AND CALL FOR PAPERS FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 2, through Thursday, June 6, 1996 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program will be divided into separate plenary sessions, taking place each morning. Each session will start with a review of the subject, given by an invited speaker, followed by a series of related papers; suggested topics are shown elsewhere in this flyer. In addition there will be a new-product review session for commercial presentations, and an extended poster session and exhibition featuring both commercially available software and also software from research projects. These will form an integral part of the conference. The official conference language is English. Location and Accommodation: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. Registration and Fees: Registration for the entire conference, including full board and four nights lodging, conference dinner, and conference proceedings, is expected to be about Dfl 1450 (currently about $950 U.S., 600 pounds sterling, 1300 DM,or 1080 Swiss Francs). A limited amount of partial student grants will be available. Call for Papers: We invite papers and posters in the areas listed below and in related subject areas. If you would like to submit papers or posters, please send your abstract of maximum 150 words on official ACS Abstract Forms to Guenter Grethe by September 15, 1995. To receive forms for submitting abstracts please check the attached form. Abstracts may be sent by mail (original form), fax or e-mail. The e-mail copy must contain all data required on the original form. Abstracts will be reviewed by a Scientific Review Committee. Once notified of acceptance, you may be asked to prepare a manuscript for the conference proceedings. If you are interested in presenting a new-product review at a special afternoon session you should submit a title and a short summary by December 15, 1995, to Guenter Grethe. For Information: If you are interested in submitting a paper, poster, new-product review, or in exhibiting, please fill out the form in this announcement and return it to Guenter Grethe. For more information about the conference, contact: Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel:44 114 233 3170 Fax:44 114 234 3415 e-mail:barnard@bci1.demon.co.uk Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel:31 4120 61882 Fax:31 4120 62617 e-mail:v.geerestein@organon.akzonobel.nl Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel:1 510 895 1313 Fax:1 510 614 3652 e-mail:guenter@mdli.com Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel:49 69 7917 250 Fax:49 69 7917 511 e-mail:rluckenbach@beilstein.com Program Topics: We are seeking papers for the following plenary sessions: Combinatorial chemistry and diversomer technology - manipulation of large libraries of structures and associated data - generic/Markush structures - impact on synthetic methodology - clustering and diversity analysis Techniques for representing and managing large chemical structures - biomacromolecules and polymers Molecular modeling and managing three-dimensional databases - use of modeling in new compound discovery - computational methods - representation and searching of conformationally flexible compounds Chemical synthesis - representation and searching of chemical reactions - prediction of chemical syntheses and reaction products - classification of chemical reactions Posters can be submitted for any of the above and related areas, additionally the following topics can be addressed: - Representation and manipulation of inorganic compounds, including ceramics and composites - Structure-activity and structure-property relationships - Predicting and searching molecular properties - New algorithms for searching chemical structures - Discovering relationships between chemical structures and textual and numeric data - Structure elucidation - Future of chemical information, including electronic publishing and exchange formats Previous conferences were held at the same site in June of 1987, 1990 and 1993. Proceedings of those conferences have been published by Springer Verlag (1988,1993) and in the Journal of Chemical Information and Computer Sciences (1994). Organizing Committee: Dr. Guenter Grethe, Chairman MDL Information Systems, Inc. USA Mrs. Janet E.Ash United Kingdom Dr. John M. Barnard BCI Ltd. United Kingdom Mr. John E. Blackmore Infonology Ltd. United Kingdom drs. Charles L. Citroen Delft University of Technology The Netherlands Dr. Vincent J. van Geerestein B. V. Organon The Netherlands Dr. Reiner Luckenbach Beilstein Institut Germany Dr. Jacques Weber University of Geneva Switzerland ========================================================================= Please mail this part to Guenter Grethe: e-mail guenter@mdli.com ------------------------------------------------------------------------- - I am interested in the Fourth International Conference on Chemical Structures. ____ Please keep me on the mailing list. ____ I would like to present a paper. ____ Please send me an abstract form. ____ I would like to present a poster. ____ Please send me an abstract form. ____ I would like to present a new-product review. ____ I (we) would like to have a stand in the exhibition. Name: _________________________________________________________________ Address: ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ Telephone Number: _____________________________________________________ Fax Number: ___________________________________________________________ E-mail service and id: ___________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pbagus@nsf.gov Wed May 17 17:56:38 1995 From: Date: Wed, 17 May 95 17:55:46 EST To: jkl@ccl.net Cc: ricart@argo.urv.es, work@hal6000.qf.ub.es Subject: 96.06.02 THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS (CAT-96) Author: ricart@argo.urv.es (Josep M. Ricart) at NOTE 6th INTERNATIONAL CONFERENCE ON THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS >>>>>>>>>>>>>>>>>>>>>>>>>>> C A T - 9 6 <<<<<<<<<<<<<<<<<<<<<<<< TARRAGONA CATALONIA, SPAIN JUNE 2-7, 1996 ------------------ FIRST ANNOUNCEMENT For latest look up: http://www.quimica.urv.es/~cat96/cat96.html Dear Colleague: After the success of the five previous meetings, (Lyon, 1986; Zacopane, 1988; Berkeley, 1990; Krakow, 1992 and Berlin, 1994) we cordially invite you to participate in the 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, which will be held in Tarragona, Spain, 2-7 June 1996. Tarragona was founded by the Romans in about 218 B.C. Many monuments have been preserved from the time when it was the capital of the Hispania Citerior: praetorium, circus, amphitheatre, aqueduct, forum walls etc. Situated on the mediterranean coast, Tarragona is a fine, commercially active city of 110,000 inhabitants; it has pleasant avenues, a look-out point over the Mediterraneum and an archeological walk round the old city walls. It is easily accesible by air, rail or road. Barcelona airport is about 90 Km away and linked to Tarragona by numerous trains. The E-2 highway links Tarragona to the main routes in Spain and abroad. SCIENTIFIC PROGRAM The scientific program will include oral lectures and poster presentations; there will be both invited and, a few, contributed lectures. It is also planned to organize a roundtable discussion session. SCOPE There are two primary objectives for this meeting. The first is to report information about recent advances in the study and understanding of surface properties and processes relevant to catalysis. The second is to develop and strengthen interactions between theory and experiment. The major focus of the meeting will be on theory but there will be several experimental presentations which will help to establish connections between measured properties and theoretical interpretations. TOPICS Metals and/or metal oxides in catalytic systems. Theoretical concepts and computational methods. Reactions on surfaces and clusters. Acid-base catalysis. Thin films and supported clusters. Surface reaction dynamics. SCIENTIFIC COMMITTEE G. Ertl (Germany). D. King (England). R. van Santen (The Netherlands). H. Sellers (USA). V. Staemmler (Germany). INVITED SPEAKERS The following scientists have already agreed to present an invited lecture: M. Asensio (Spain). P. S. Bagus (USA). R. Dovesi (Italy). W. A. Goddard III (USA). D. W. Goodman (USA). O. Gropen (Norway). M. Grunze (Germany). K. Hermann (Germany). D. King (England). G. Pacchioni (Italy). F. Ruette (Venezuela). M. Salmeron (USA). J. Sauer (Germany). H. Sellers (USA). U. Wahlgren (Sweden). ORGANIZING COMMITTEE P. S. Bagus, U. Barcelona. R. Caballol, U. Rovira i Virgili. J. Casanovas, U. Rovira i Virgili. A. Clotet, U. Rovira i Virgili. F. Illas, U. Barcelona. A. Povill, U. Barcelona. J. M. Ricart, U. Rovira i Virgili. J. Rubio, U. Barcelona. C. Sousa, U. Barcelona. S. Zurita, U. Barcelona. PROCEEDINGS Selected papers will be published as a special issue of a scientific journal. REGISTRATION FEE The registration fee for active participants will be US$ 250. This includes a book of abstracts to be distributed at the meeting and a bound Conference Proceedings to be distributed as soon as possible after the Conference. The Conference Dinner, other social events, and the coffee breaks are also included. A small number of fellowships to cover the conference fees for students will be available. Please request information through the conference E-mail address. ACCOMODATION Accomodation may be reserved on the registration form which we will be distributed together with the Second announcement. ACCOMPANYING PERSONS A social program will be arranged for accompanying persons. No registration fee is required. SECOND ANNOUNCEMENT Second circular will be distributed around November 1995 to those who send the pre-registration form before September 30th 1995. UNDER THE AUSPICIES OF Universitat Rovira i Virgili. Universitat de Barcelona. Comissionat per a Universitats i Recerca - CIRIT DGYCIT Societat Catalana de Quimica. Grup de Quimica Teorica de Catalunya. INFORMATION Prof. Dr. F. Illas, Prof. Dr. J.M. Ricart, Dept. Quimica Fisica, Dept. Quimica, Universitat de Barcelona Universitat Rovira i Virgili C/ Marti i Franques, 1 P. Imperial Tarraco 08028 Barcelona 43005 Tarragona SPAIN SPAIN Phone: 34-3-4021229 Phone: 34-77-559568 Fax: 34-3-4021231 Fax: 34-77-559563 Conference e-mail:cat96@quimica.urv.es Please circulate this first announcement among your colleagues. ________________________________________________________________ ================================================================ PRELIMINARY REGISTRATION FORM Please fill out and return. Last name: First name: Organization: Department: Street address: City and code: Country: E-mail: Tel: Fax: I plan to participate : YES: ____ PROBABLY: _____ I would like to make a contribution: YES: ______ NO: ______ Preferred form for my contribution: POSTER: _____ ORAL _____ Tentative title: _______________________________________________________________________ Number of accompanying persons: ________ <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From GUENTER@mdli.com Wed Sep 6 19:19 EDT 1995 Date: Wed, 06 Sep 1995 16:04:04 -0800 (PST) From: GUENTER GRETHE Subject: Fourth International Conference on Chemical Structures 1996-Reminder To: chminf-l@iubvm.ucs.indiana.edu, ccl@ccl.net Cc: chemind-l@derwent.co.uk Message-Id: <01HUYMNAI2O2IIS03O@mdli.com> This is reminder that the deadline for submitting abstracts is November 15, 1995. If you intend to present a paper or poster at the conference and have not send in your abstract please use e-mail (guenter@mdli.com) to mail your 200-word abstract to me. Interest is great and abstracts are coming in, don't delay! FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 2, through Thursday, June 6, 1996 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program will be divided into separate plenary sessions, taking place each morning. Each session will start with a review of the subject, given by an invited speaker, followed by a series of related papers; suggested topics are shown elsewhere in this flyer. In addition there will be a new-product review session for commercial presentations, and an extended poster session and exhibition featuring both commercially available software and also software from research projects. These will form an integral part of the conference. The official conference language is English. Location and Accommodation: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. Registration and Fees: Registration for the entire conference, including full board and four nights lodging, conference dinner, and conference proceedings, is expected to be about Dfl 1450 (currently about $950 U.S., 600 pounds sterling, 1300 DM,or 1080 Swiss Francs). A limited amount of partial student grants will be available. Call for Papers: We invite papers and posters in the areas listed below and in related subject areas. If you would like to submit papers or posters, please send your abstract of maximum 150 words on official ACS Abstract Forms to Guenter Grethe by September 15, 1995. To receive forms for submitting abstracts please check the attached form. Abstracts may be sent by mail (original form), fax or e-mail. The e-mail copy must contain all data required on the original form. Abstracts will be reviewed by a Scientific Review Committee. Once notified of acceptance, you may be asked to prepare a manuscript for the conference proceedings. If you are interested in presenting a new-product review at a special afternoon session you should submit a title and a short summary by December 15, 1995, to Guenter Grethe. For Information: If you are interested in submitting a paper, poster, new-product review, or in exhibiting, please fill out the form in this announcement and return it to Guenter Grethe. For more information about the conference, contact: Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel:44 114 233 3170 Fax:44 114 234 3415 e-mail:barnard@bci1.demon.co.uk Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel:31 4120 61882 Fax:31 4120 62617 e-mail:v.geerestein@organon.akzonobel.nl Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel:1 510 895 1313 Fax:1 510 614 3652 e-mail:guenter@mdli.com Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel:49 69 7917 250 Fax:49 69 7917 511 e-mail:rluckenbach@beilstein.com Program Topics: We are seeking papers for the following plenary sessions: Combinatorial chemistry and diversomer technology - manipulation of large libraries of structures and associated data - generic/Markush structures - impact on synthetic methodology - clustering and diversity analysis Techniques for representing and managing large chemical structures - biomacromolecules and polymers Molecular modeling and managing three-dimensional databases - use of modeling in new compound discovery - computational methods - representation and searching of conformationally flexible compounds Chemical synthesis - representation and searching of chemical reactions - prediction of chemical syntheses and reaction products - classification of chemical reactions Posters can be submitted for any of the above and related areas, additionally the following topics can be addressed: - Representation and manipulation of inorganic compounds, including ceramics and composites - Structure-activity and structure-property relationships - Predicting and searching molecular properties - New algorithms for searching chemical structures - Discovering relationships between chemical structures and textual and numeric data - Structure elucidation - Future of chemical information, including electronic publishing and exchange formats Previous conferences were held at the same site in June of 1987, 1990 and 1993. Proceedings of those conferences have been published by Springer Verlag (1988,1993) and in the Journal of Chemical Information and Computer Sciences (1994). Organizing Committee: Dr. Guenter Grethe, Chairman MDL Information Systems, Inc. USA Mrs. Janet E.Ash United Kingdom Dr. John M. Barnard BCI Ltd. United Kingdom Mr. John E. Blackmore Infonology Ltd. United Kingdom drs. Charles L. Citroen Delft University of Technology The Netherlands Dr. Vincent J. van Geerestein B. V. Organon The Netherlands Dr. Reiner Luckenbach Beilstein Institut Germany Dr. Jacques Weber University of Geneva Switzerland ========================================================================== Please mail this part to Guenter Grethe: e-mail guenter@mdli.com ------------------------------------------------------------------------- - I am interested in the Fourth International Conference on Chemical Structures. ____ Please keep me on the mailing list. ____ I would like to present a paper. ____ Please send me an abstract form. ____ I would like to present a poster. ____ Please send me an abstract form. ____ I would like to present a new-product review. ____ I (we) would like to have a stand in the exhibition. Name: _________________________________________________________________ Address: ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ Telephone Number: _____________________________________________________ Fax Number: ___________________________________________________________ E-mail service and id: ___________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From watoc@ic.ac.uk Thu Aug 24 07:33:00 1995 Date: Thu, 24 Aug 95 12:29:41 +0100 Message-Id: <22080095181525@HUJIVMS> From: WATOC96 To: Multiple recipients of list Subject: 96.06.07 WATOC96 - 4th World Congress, Jerusalem WATOC '96 - CONFERENCE ANNOUNCEMENT WORLD ASSOCIATION OF THEORETICALLY ORIENTED CHEMISTS 4TH CONGRESS, JERUSALEM, ISRAEL, 7 - 12 JULY 1996 The purpose of the Fourth WATOC World Congress is to bring together scientists interested in the development of various theoretical methods, including molecular modeling, and their application to organic, inorganic, organometallic, biochemical, and biomedical problems. The WATOC Congress also is intended to attract experimentalists who may wish to employ computational methods in their research. Thirteen Plenary lectures, 40 invited talks and about 50 oral presentations, as well as two poster sessions, are scheduled. All presentations will be published in a special issue of the Journal of Molecular Structure (Theochem), as is the regular practice for all the plenary and invited lectures of WATOC conferences. About a third of the Congress will be dedicated to the development of theoretical methods, a third to applications in organic, inorganic, and organometallic chemistry, and a third will deal with biochemical/biomedicinal theory and applications. Plenary lectures will be delivered by the following distinguished scientists: T. Blundell, D. Cremer, W.F. van Gunsteren, K.N. Houk, P. Kollman, W. Kutzelnigg, K. Morokuma, J.A. Pople, H. Schwarz, S. Shaik, W. Thiel, F. Weinhold, and H. Weinstein. Invited speakers who already have agreed to participate include: D. Avnir, M.V. Basilevsky, W.T. Borden, T. Clark, D.S. Dudis, R. Elber, G. Frenking, J. Gauss, J. Gerrat, P.M.W. Gill, P.C. Hiberty, S. Hoz, A. Itai, U. Kaldor, M. Karni, W. Koch, D. Kost, P. Lam, J.P. Malrieu, K. Merz, K. Muller, S. Nagase, E. Osawa, A. Pross, P. Pyykko, L. Radom, G. Richards, H. Rzepa, A. Sali, J. Sauer, H.F. Schaefer, H.B. Schlegel, P.v.R. Schleyer, B. Schoichet, P. Schwerdtfeger, G. Scuseria, J. Skolnick, R. Sustmann, A. Warshel In addition to the scientific sessions, attractive social events are planned, as well as a program for accompanying persons. Pre- and post-conference tours of Israel (with possible inclusion of Jordan and Egypt) will be organized. Visas are guaranteed to all scientists who register. The Congress will take place at the Holiday Inn Crowne Plaza Hotel in Jerusalem which will be the most convenient location for the participants to stay. Several other hotels, located in the vicinity (within walking distance), are available at prices ranging from about $75 to $150 for a double room (including an Israeli, i.e., large breakfast, service charges and taxes -1995 prices). Prices for single occupancy are $70-$120 in the same hotels. A small number of rooms will be reserved in the student dormitories ($25 per room/night - with no breakfast included). Jerusalem may be reached easily from Ben-Gurion Airport near Tel-Aviv (ca. 45 min.). This is the regular airport for all international flights to Israel. Taxis offer excellent transportation from the airport to Jerusalem (about $45 for single, $10 for shared occupancy). Bus service is available as well for ca. $5. In order to receive circulars, we ask prospective participants to respond to this announcement by sending us their full names, address, tel. and fax numbers and e-mail address. Also, please indicate if you have access to World-Wide-Web (for future registration, hotel reservation, abstract transfer, etc purposes). For responses and/or further information, please contact: Prof. Amiram Goldblum, Chairman of WATOC '96 Tel. 972-2-758701, FAX: 972-2-410740 e-mail: watoc96@vms.huji.ac.il OR Prof. Yitzhak Apeloig, Program Chairman of WATOC '96 Tel. 972-4-293727, FAX: 972-4-233735 e-mail: chdean@techunix.technion.ac.il WATOC WWW server: http://www.ch.ic.ac.uk/ _______________________________________________________________ Amiram Goldblum Prof. of Pharmaceutical Chemistry Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email amiram@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ ------- On-line information available via http://www.ch.ic.ac.uk/watoc.html using Mosaic or other www client. To unsubscribe, send the message "UNSUBSCRIBE WATOC" to listserver@ic.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.08.18 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From montero@coch01.chm.tu-dresden.de Thu Apr 6 12:37:09 1995 From: montero@coch01.chm.tu-dresden.de (Luis Montero) Message-Id: <9504061734.AA10974@coch01.chm.tu-dresden.de> Subject: 96.11.27 Conference on Chemistry (Santiago de Cuba) To: jkl@ccl.net Date: Thu, 6 Apr 1995 18:34:36 +0100 (NFT) Cc: montero@coch01.chm.tu-dresden.de (Luis Montero) The Cuban Chemical Society and the Universidad de Oriente, in Santiago de Cuba, invites to the 15th. CONFERENCE ON CHEMISTRY to be held in Santiago de Cuba, November 27 to 29, 1996. The languages of the meeting are Spanish and English. The goals are to expose and discuss scientific research results in the most general fields of Chemistry practiced in Cuba. This triennial Conference is considered as the national congress of Cuban chemists, usually having certain participation of guests from abroad. Some important personalities in the field of Computational an Theoretical Chemistry have stated their interest to attend the meeting and lecture there, as Russel Boyd and Roald Hoffmann, and some others are answering by the time. All those interested to receive more information can address their inquires to: Organizing Comitee 15th. Conference on Chemistry Universidad de Oriente Santiago de Cuba 90500, Cuba e-mail: xvconf@cnm.ispjam.cu fax: (53 226) 32 689 phone: (53 226) 32 263 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 97.04.13 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> Status: RO American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. * Applications of Virtual Reality to Chemistry (NEW! just added) - More info later [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Sep 11 23:11 EDT 1995 Message-Id: <9509112134.AA01407@cas.org> Date: Mon, 11 Sep 1995 17:34:44 EDT From: "Maria Rosenthal EXT. 3578" Subject: 97.11.11 Cancun ChemInfo: training and continuing education To: Multiple recipients of list CHMINF-L Dear all: this is an informal announcement to assess interest in participation in the Symposium: Chemical Information: academic training and continuing education, which will take place at the 5th Chemical Congress of North America co-sponsored by the American Chemical Society, Sociedad Quimica de Mexico, and the Canadian Chemical Society. The meeting will take place on Nov. 11-15, 1997, in Cancun, Mexico. Briefly, this symposium aims at sharing new and innovative methods for training present and future Chemistry Professionals on the use of online databases and other electronic resources. The symposium should attract educators and information scientists that have to deal with the ever-present demand for training and updating users of chemical information. To be placed on the mailing list for further developments, please send e-mail to: Dr. Maria G.V. Rosenthal, CAS mvrosenthal@cas.org Fax (614) 447 3713