From chemistry-request@www.ccl.net Wed Nov 29 19:14:00 EST 1995 From: "Wayne Huang" Date: Wed, 29 Nov 1995 15:42:00 -0800 To: sparlist@wavefun.com, chemistry@www.ccl.net Subject: Wavefunction Spring-96 Comp. Chem. Workshops Dear Colleagues, As we are entering the 4th year of offering Computational Chemistry Workshops to the chemical community, we would like to express our gratitude to the people who have supported and participated these workshops the past three years. We will continue to maintain and improve the quality of these short courses and provide practical instruction and hands-on experience to chemists at all levels. The next year workshops have been scheduled (see below). For more information, please contact me at workshop@wavefun.com or check out our workshop web page at http://www.wavefun.com/workshop.html. Happy Computing, Wayne Huang Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ 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 hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration 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: January Workshop: Jan., 10-12, 1996 _/ _/ March Workshop: March, 6-8, 1996 _/ _/ June Workshop: June, 12-14, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, four computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.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. (Sorry for the bandwidth) -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 ----------- Update Oct. 10, 1995 ----------- The Second Electronic Computational Chemistry Conference will take place from Nov. 1 - 30, 1995. There will be 65 papers covering a wide cross-section of computational chemistry. The conference will be held entirely on the Internet. You can access the conference in two ways. If you do not wish to partake in the discussions, which will be handled by www forms (and not via email), you can get to the conference home page at http://hackberry.chem.niu.edu/ECCC2/homepage.html If you do wish to also participate in the discussions, please register for the conference at http://hackberry.chem.niu.edu/cgi-bin/discuss.cgi This address will also be your entrance into the conference after you register. Please note that the conference officially begins on November 1, 1995. On that date, the full text of the papers will be released. Right now, we are making available only the abstracts. Information on the conference can be obtained at http://hackberry.chem.niu.edu/ECCC2/ Steve 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 18:53:00 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 14:34:00 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-chemistry@ccl.net Fri Oct 20 09:46:13 1995 Date: Fri, 20 Oct 95 06:45:30 PDT From: rickr@scripps.edu (Rick Ross) Message-Id: <9510201345.AA26540@aries.Scripps.EDU> To: chemistry@ccl.net, neomig@charles.polymer.uakron.edu Subject: 95.10.17 Pittsburgh_Modeling_Meeting Pittsburgh Molecular Modeling Group Meeting Friday, 11/17/95 Hosted by Professor Ken Jordan of the University of Pittsburgh Room 135, Department of Chemistry, Chevron Science Center University of Pittsburgh, Pittsburgh, PA Agenda 8:30 - 8:55 - Coffee - informal discussion 8:55 - 9:00 - Welcome - Dr. Rick Ross - PPG Industries 9:00 - 9:40 - Dr. Doug Smith - Concurrent Technologies:"Industrial Health Risk Assessment" 9:40 - 10:15 - Dr. Beverly Bendiksen - Calgon: "Scale Inhibition and Molecular Modeling" 10:15 - 10:30 - Break 10:30 - 11:05 - Prof. Ken Jordan, Dr. Sharon Frederics, Dr. Marc Pedulla - Univisity of Pittsburgh: "Properties of Water and Benzene-Water Clusters" 11:05 - 11:40 - Dr. Anne Chaka - Lubrizol: "Corrosion Mechanisms of Organopolysulfide Lubricant Additives" - Tentative 11:40 - 11:55 - Break 11:55 - 1:00 - Lunch Discussion Period - Dr. Rick Ross - PPG Industries, moderator - topics including: "Demonstrating the Value of Molecular Modeling and Bringing Modeling onto the Bench Chemists Desk - When, Where, How?" 1:00 - 1:35 - Dr. Tom Fabish - ALCOA - "Structure/Property Relationships for PCB" 1:35 - 2:25 - Dr. Doug Smith - DASGroup, Inc. - "Molecular Modeling of Polycarbonates" 2:25 - 3:15 - Closing Discussion - Open topics - Plans for next meeting. 3:15 - ? - Post - Informal Discussion Meeting is open to all interested folks. For more information contact: Rick Ross at (412) 492-5359 (Voice) or rbross@ppg.com (email) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 owner-chemistry@ccl.net Thu Oct 26 19:01:50 1995 From: Roy Edward Bruns Subject: 95.11.19 VIII Brazil. Symp. Theor. Chem. To: chemistry@ccl.net Date: Thu, 26 Oct 1995 20:57:51 -0300 (EST) VIII Brazilian Symposium on Theoretical Chemistry November 19-22, 1995 Caxambu,MG,Brazil You can use the internet to obtain copies of some or all of the 216 abstracts that have been accepted for the VIII Brazilian Symposium on Theoretical Chemistry. To see a list of the available abstracts send an e-mail to: listproc@iqm.unicamp.br with the following line (a subject is not necessary) index sbqt This file contains information about all the available abstracts. To receive a copy of this index just send another mail to listproc@iqm.unicamp.br with the command (for example) get sbqt indice.ans or get sbqt indice.autor There are two files of indices -- indice.ans which contains the file number of the abstract, title of the abstract, authors and key words and -- indice.fig which contains the file names of the figures corresponding to the respective file of the abstract. To obtain a specific abstract send an e-mail to listproc@iqm.unicamp.br with the command (for example) get sbqt020.ans The abstract files are in text format with layout and depending on the terminal used the accents on the portuguese and spanish words can be seen. The figures (postscript) are in ASCII format and are compacted. The pro- cedure to visualize the figures consists in saving the figure file and then proceeding as follows: uudecode fig020.eps.Z.uu uncompress fig020.eps.Z and later using a graphics program that permits visualization of postscript files or printing on a postscript printer. The commands uudecode and uncompress are available for several operating systems. This file is being sent to all those who have inscribed on the VIII SBQT list. If you know someone who would like to participate on this list please pass on this information to him. The interested person can simply send a mail to listproc@iqm.unicamp.br with the following line (a subject is not necessary) subscribe sbqt name Thank you for your attention. Roy E. Bruns Coordinator-Infrastructure VIII SBQT IQ,UNICAMP BRUNS@IQM.UNICAMP.BR [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-poland-l@UBVM.CC.BUFFALO.EDU Mon Oct 23 05:44:00 EDT 1995 Date: Mon, 23 Oct 95 11:05 +0200 Sender: CC's list From: Michael Engel To: Branley Zeichner Subject: 95.11.22 Scientific Visualization Conference SCIENTIFIC VISUALIZATION CONFERENCE First Announcement 22nd November 1995 Hebrew University of Jerusalem The Technion, Israel Institute of Technology Sponsored by IUCC Beit Belgia The Hebrew University, Givat-Ram, Jerusalem WHAT IS SCIENTIFIC VISUALIZATION? Scientific visualization has existed as long as science itself because scientists have always used graphical images for research and presented their results in graphical form. Today visualization uses the latest achievements of computer technology, laser video equipment, color printers, the most advanced system and graphical software side by side with traditional methods of analytical and differential geometry. Procedures that were previously time- consuming, such as graphical constructions, now take a few seconds. Others, that were impossible, such as visual investigation of n-dimensional numerical data or time-dependent arrays, require less and less effort from scientists. Until recently scientists had to write complicated programs to display their results. New software tools now enable them to look at their data in different projections, slices and colors at the press of a mouse button. Color slides and videotape recording of animated three-dimensional graphics are becoming common at conferences and seminars. However, the recently developed visualization software and techniques have not yet become regular working instruments for the majority of scientists. The purpose of the first Israel Visualization Conference is to give Israeli scientists and engineers an opportunity to become more familiar with modern visualization techniques. ================================================================================ CONFERENCE COMMITTEE Joan Adler (Technion) Michael Engel (Hebrew University) Moshe Goldberg (Technion) Mikael Jern (AVS/UNIRAS, Copenhagen) Tzvi Kidron (Hebrew University) Andrey Sigalov (Chair, Hebrew University) Sorin Solomon (Hebrew University) Please send registration form to Ayelet Drori, The Computation Center, Taylor Building, Hebrew University, Givat Ram, Jerusalem, 91904. Fax: 02-6527349, e-mail: ayeleth@cc.huji.ac.il. For more information please contact: Andrey Sigalov, e-mail: vis@cc.huji.ac.il, Tel: 02-6584295 Michael Engel, e-mail: vis@cc.huji.ac.il, Fax: 02-6527349. =============================================================================== PROGRAM 9.30 Refreshments, registration 10.00 Visualization research trends in the late 90's M. Jern (AVS/UNIRAS, Copenhagen) 11.00 Visualization and Scientific Applications J.R. Brown (The University of Iowa) 12.15 Lunch 13.15 Visualization of Dynamical Systems A. Sigalov (Hebrew University) 13.45 Animation and Complex Systems Simulation S. Solomon (Hebrew University) 14.00 Imaging the Time-dependent Schroedinger Equation R. Kosloff (Hebrew University) 14.15 Coffee Break 14.30 A visualization Laboratory Using Digital Media A.Aharon (Technion) 15.00 Visualization in Condensed Matter Research and Education J.Adler (Technion) 15.15 Visualization and Architectural Design E.Shaviv (Technion) 15.30 Visualization and Virtual Reality on the Internet Rae Earnshaw (University of Bradford, UK) 16.30 Coffee Break 16.45 Panel ============================================================================ ABOUT THE SPEAKERS Dr. Mikael Jern is Vice President of technology at AVS/UNIRAS in Copenhagen. Dr. Judith R. Brown is Manager of Advanced Research Computing and Visualization at The University of Iowa. Prof. Rae Earnshaw is a Professor of Electronic Imaging and Media Communications at the University of Bradford, UK. Dr. Andrey Sigalov is Head of the Center for Visualization of Dynamic Systems in the Hebrew University Computation Center. Prof. Sorin Solomon is a Professor of Physics at the Hebrew University. Prof. Ronnie Kosloff is a Professor of Chemistry at the Hebrew University. Arie Aharon is Development and Operation Engineer at the the Visualization Center at the Technion Taub Computer Center. Dr. Joan Adler is Academic Coordinator of the Visualization Center and a member of the Faculty of Physics at the Technion. Prof. Edna Shaviv is a Professor of Architecture and Town Planing at the Technion. ================================================================================ SCIENTIFIC VISUALIZATION CONFERENCE Registration Form Name: Address: e-mail: Fax: Phone: Institution: Department: Areas of Expertise: =============================================================================== [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Oct 11 09:52:00 EDT 1995 From: "Alicia Martinez Puebla" Date: Wed, 11 Oct 1995 15:21:38 -0600 To: chemistry@www.ccl.net Subject: 95.11.29 Indust. Appl of Enzymes, Barcelona VI MEETING ON INDUSTRIAL APPLICATIONS OF ENZYMES ------------------------------------------------ November 29-30 1995 Gallery Hotel, Barcelona, Catalunya, Spain Third Circular and call for papers The Biochemistry and Biotechnology Group of the Associacio de Quimics de l'Institut Quimic de Sarria (A-IQS), invites you to participate in the VI Meeting on Industrial Applications of Enzymes to be held in Barcelona on the 29th and 30th of November 1995. The conference is an European meeting point for all the people related to the world of industrial enzymes. Participants from a wide range of fields including research, marketing and practical applications will gather in Barcelona next November. The meeting is organized in two independent day-sessions to provide the opportunity of selecting the topics of your interest. The first day will be focused on the use of enzymes in the food industry (bakery and flavours) and the second day will be directed to the enzymes in textile industry. A poster session is also scheduled during the meeting. A proceedings book and technical documentation from the Sponsors and Collaborating Companies will be distributed. The III EUROPEAN A-IQS AWARD ON ENZYME TECHNOLOGY will be delivered during the meeting. This award is intended to promote pre-competitive research on innovation of processess or products involving enzyme technology. The meeting is sponsored by the main European enzyme producers, which will also present their last innovations in the industrial applications of enzymes. SCIENTIFIC PROGRAM Lectures in the meeting will be organized as follows: Wednesday, 29 November. 8'45 Registration Session I: Enzymes in the baking industry 9'15 Opening of the Session 9'30 "Advances in the use of enzymes in baking" Dra. Carmen Benedito (Inst. de Agroquimica y Tecnologia de Alimentos-CSIC, Valencia) 10'20 Coffee break 11'00 "New developments of enzymes for the baking industry" Mrs. Joan Qi Si (Novo Nordisk Ferment Ltd.) 11'50 "Enzymes in baking: standardization or functionality?" Dr. Wim van Hartingsveldt (TNO Nutrition and Food Research) 12'40 "Recent progresses in technology and food application of industrial enzymes" Dr. Jerome Souppe (Gist-Brocades) 13'30 Discussion 14'00 End of the morning session 16'30 "Enzymes and their role in bread taste and flavour development" Dra. M. Antonia Martinez-Anaya (Instituto de Agroquimica y Tecnologia de Alimentos- CSIC, Valencia) 17'20 "The taste of DNA" Dr. Albert J.J. van Ooijen (Gist-Brocades) 18'10 "Bread flavour and yeast fermentation technology" Dr. Richard Molard (Institut National de la Recherche Agronomique, INRA, Nantes) 19'00 Discussion 19'30 Closing of the session 21'00 Dinner Thursday, 30 November SessionII: Enzymes in the Textile Industry 8'15 Registration 8'45 Opening of the Session 9'00 "Biotechnological tools in the textile processes" Dr. Ing. Jose Cegarra (Universitat Politecnica de Catalunya, UPC, Terrassa) 9'50 "Enzymatic Big Bang" Dr. Saverio Fornelli (Clariant, Basel) 10'40 Coffee break 11'30 "Wash - performance of a Lipase from Pseudomonas wisconsinensis" Dr. Gerhard Konieckny-Janda (Solvay Enzymes, Brusselles) 12'20 "Biotechnology for ecological textile finishing processes and products" Dr. Wolfgang Kesting (Deutsches Textilforschungszentrum, Krefeld) 13'10 "International cooperation in R+D in the European Union: The Eureka Programme" Dr. Jose M. Gimenez (CDTI, Madrid) 14'00 Discussion 14'30 End of the morning session 16'30 "Applications of enzymes in the textile industry" Mr. Michael G. Schmidt (Novo Nordisk Biotechnologie GmbH) 17'20 "Enzymatic treatment of wool: A possible alternative for dying and finishing" Dra. Asuncion Riba (Universitat Politecnica de Catalunya, UPC, Terrassa) 18'10 Discussion 18'30 III EUROPEAN A-IQS AWARD ON ENZYME TECHNOLOGY "Enzymatic acylation of sucrose as tool to produce potential surfactants" Dr. Antonio Ballesteros (Instituto de Catalisis y Petroleoquimica, CSIC, Madrid) 19'20 Closing of the meeting. Mr. Lluis Segui, President of A-IQS The official languages of the Meeting will be Spanish and English. Simultaneous translation facilities will be available. CONFERENCE VENUE AND ACCOMMODATION INFORMATION The meeting will be held at the Gallery Hotel, located in downtown Barcelona. Sessions will be held in the Hotel and the poster sessions will be in the exhibition foyer outside the exhibition area. A limited amount of accommodation has been reserved at this 4-star hotel with a special rate for the Conference. Please, contact directly the reservation office of the Hotel. Gallery Hotel, Rosellon 249, 08008 Barcelona Tel.: 34 3 4159911, Fax.: 34 3 4159184 REGISTRATION A Registration Form follows. Please, complete the form and return along with the appropriate payment to the Conference Secretariat before November 27th. Registration by fax or e-mail will be accepted if payment is received before November 27th. Places are limited and decision will be made on a first-arrival basis. Full registration entitles participants to the book of Abstracts and attendance at all sessions. Secretary of the Meeting: Associacio de Quimics de l'IQS (A-IQS) Via Augusta 390 08017 Barcelona (Spain) Tel.& Fax: + 34 3 2804276 E-mail: aiqs@iqs.url.es CALL FOR POSTERS Participants are invited to present a poster communication in the poster session that will be opened all along the meeting. The call for papers is opened until October 30st for those willing to present a communication. Instructions are available upon request by fax or e-mail to the Secretariat of the Meeting. All abstracts will be refereed and acceptation will be notified before November 13th. Accepted Abstracts will be published in the proceedings book. Contributions will be included into one of the following topics: - The use of enzymes in food industry and flavour generation. - The use of enzymes in paper and textile industries. - Novel uses of enzymes and new enzymes for industrial applications. - Enzyme technology and process engineering. IMPORTANT DEADLINES Presentation of Abstracts..................Monday, October 30st Notification of accepted Abstracts.........Monday, November 13th Registration and reception of payment......Monday, November 27th SPONSOR COMPANIES AND INSTITUTIONS The Organizing Committee greatefully acknowledges the following Companies for their sponsoring effort: NOVO Nordisk, Gist-Brocades and Solvay Enzymes and for their collaboration to the organization: Acigrasa SA, Biocatalyst Ltd./Gentec SA, Biocon Espagnola SA, Curtex Industrias Sinteticas SA, Laboratorio de Ensayo y Analisis Girona SL, Sapa i Dafa Associes, Tecnufar Iberica SL. Collaboration of the following institutions is also greatfully acknowledged: "Departament de la Presidencia, Direccio General de Recerca i Comissionat per a Universitats i Recerca" of the "Generalitat de Catalunya", "CETS Institut Quimic de Sarria" of the "Universitat Ramon Llull". Please, send the following application form to the Secretary of the Meeting ---------------------------------------------------------------------------- VI MEETING ON INDUSTRIAL APPLICATIONS OF ENZYMES Associacio de Quimics de l'IQS (A-IQS) Via Augusta, 390 08017 Barcelona (Spain) Tel. & Fax AIQS: 34 3 2804276 E-mail aiqs@iqs.url.es 1. DELEGATE NAME AND ADDRESS DETAILS Surame __________________________ First Name _________________________ Position ____________________________________________________________ Affiliation __________________________________________________________ Postal Address ______________________________________________________ Post Code _________________________ City _____________________________ Country ____________________________________________________________ Tel ___________________ Fax __________________ e-mail _________________ 2. ABSTRACTS I wish to submit an Abstract Yes/No. Please, send me the detailed instructions. Poster Title _________________________________________________________ __________________________________________________________________ Authors ___________________________________________________________ 3. DELEGATE REGISTRATION FEES 1 day (29 or 30 November)..................29000PTS* 2 days (29 and 30 November)................44000PTS* * 20% reduction for A-IQS members (1 day: 23000PTS, 2 days: 35200PTS) I wish/donnot wish to attend the meeting Dinner on 29.11.95 (ticket: 6500PTS) Payment to be made in Spanish Pesetas by cheque payable to: "Associacio de Quimics de l'IQS". [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Nov 22 22:44:00 EST 1995 Date: Thu, 23 Nov 1995 10:30:41 +0700 (GMT+0700) From: Surat Meekhanthong To: chemistry@www.ccl.net Subject: 95.12.03 Workshop on Radiation Chem (Bangkok) Message-ID: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Radiation Chemisty Group, Chemistry Division, Office of Atomic Energy for Peace, Bangkok, Thailand---with the assistance from IAEA. The Group is organiziong a 2-weeks workshop on the 1st National Trainig Course on Radiation Chemistry and its Application to be held in Bangkok, during 4-16 December 1995. The training will include lectures on basis principle of radiation chemistry and adjoining topics, its application in various fields, laboratory practices as well as excursiion to the related facilities. ***************************------------------------------- * Surat Meekhanthong * Phone (662) 579-5230 ext 322 * Office of * * Atomic Energy for Peace * E-mail . . . * Thailand. * surat@nwg.nectec.or.th ***************************------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 info@daylight.com Fri Oct 13 19:35:00 EDT 1995 Date: Fri, 13 Oct 95 17:34:14 MDT From: info@daylight.com (Daylight Information) To: jkl@ccl.net Subject: 95.12.08 Daylight Meetings in Europe Dear Daylight Colleague, DAYLIGHT Chemical Information Systems, Inc. cordially invites you to participate in our Users Group meetings in Europe. As in the previous several years we will have two meetings in Europe. The earlier EuroMUG'95 meeting will be held in Stevenage, England, and will be hosted by GLAXO on Friday, December 1, 1995. The BasleMUG'95, meeting will be hosted by Hoffman-La Roche in Basle, Switzerland on Friday, December 8, 1995. Space at the Basle meeting is limited therefore please confirm your participation as soon as possible. Please feel free to register on-line at: http://www.daylight.com/Meetings1.html This Web location lists local meeting contacts as well as some local hotels, and provides the tentative agenda for the meetings. If you can not access this Web page, please send us an email and we will get the information and registration form to you by other means (email or fax). If you have any questions, please feel free to contact us at: Email: Info@DAYLIGHT.com Phone: 714-476-0451 Fax: 714-476-0654 Best Regards, "The EuroMUG'95/BasleMUG'95 Organizing Committee". [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From GAUSSIAN@cmchem.chem.cmu.edu Fri Nov 3 18:18:29 1995 From: Date: Fri, 3 Nov 1995 16:49:55 -0500 (EST) To: chemistry-request@ccl.net Message-Id: <951103164955.20200242@cmchem.chem.cmu.edu> Subject: 95.12.17 Free Gaussian 94 Workshop at PacifiChem ------------------------------------------------------------------------- GAUSSIAN, INC. Carnegie Office Park Building Six Pittsburgh, PA 15106 USA PHONE - 412-279-6700 FAX - 412-279-2118 E-MAIL - info@gaussian.com FREE GAUSSIAN 94 WORKSHOP AT PACIFICHEM Due to the overwhelming response to the free Gaussian 94 workshop being held in conjunction with the PacifiChem meeting, we have made arrangements for a VERY limited number of additional seats. If you are interested in attending either the morning or afternoon session please contact us via email to info@gaussian.com or a FAX to 412/279-2118. For your convenience, I have attached an application form, which should be completed and returned by December 6, 1995. When we receive the completed form, we will confirm your reservation. Gaussian, Inc. is conducting a free Gaussian 94 User Workshop and Hospitality Suite at the PacifiChem Meeting in Hawaii on December 17-18. The Workshop will be held in the South Pacific I Room of the Hilton Hawaiian Village hotel. The workshop will be conducted by Dr. Michael Frisch, Dr. Berny Schlegel, Dr. Doug Fox, Dr. Gary Trucks and Dr. Michael Robb. It will be divided into two sessions: * Morning session (9 am - noon): New Features in Gaussian 94. This session will focus on new developments in the area of molecular properties, including geometry optimization, solvation methods, NMR properties and electron propagator methods. * Afternoon session (2 - 5 pm): New CASSCF features will be discussed, along with some practical examples for planning and executing a CASSCF study. New methods for high accuracy thermochemistry (including the Complete Basis Set methods) will also be discussed. If you would like to attend one or both sessions of the free workshop, please fill out the attached application form and return it via e-mail to info@gaussian.com or by fax to 412-279-2118. When we receive the completed form, we will confirm your reservation. In addition, Gaussian will host a Hospitality Suite on Monday, December 18 from 7 to 10 pm at the Hilton Hawaiian Village. Gaussian's development and technical support people will be available to answer questions about Gaussian 94. We look forward to seeing you in Hawaii. Yours Sincerely, David J. Moses, Ph.D. Gaussian, Inc. ___________________________________________________________________________ | | | | | Gaussian Workshop - PacifiChem '95 | | Hilton Hawaiian Village - South Pacific I Room | | Honolulu, Hawaii - Sunday, December 17, 1995 | | | | WORKSHOP APPLICATION | | | | | | Name:_________________________________________________________________ | | | | Affiliation___________________________________________________________ | | | | Address_______________________________________________________________ | | | | City, State_______________________________________Zip Code____________ | | | | Country_______________________________________________________________ | | | | Telephone__________________________FAX________________________________ | | | | Email_________________________________________________________________ | | | |_________________________________________________________________________| | | | Status (please circle one): Faculty Postdoctorate | | Graduate Student Undergraduate | | Industrial University Research | | University Non-Research | | Other(please specify)___________________ | | | | Are you a current Gaussian User: Yes__________ No___________ | | | | If yes, what version?_______________ | | | | What level? (please circle one): Supercomputer Workstation 486PC | | | |_________________________________________________________________________| | | | Admission to this workshop is Free. There will be a morning and | | afternoon session. Please check which section you will be attending. | | Participants are welcomed to attend both sessions. | | | | _______ Morning Session: 9:00 am to 12:00 pm - Gaussian 94 | | Enhancements, ie: CASSCF, Optimization, Properties. | | | | _______ Afternoon Session: 2:00 pm to 5:00 pm - Methods for Accurate | | Thermochemistry | | | | Please return this application by November 13, 1995 to: Gaussian, Inc, | | Carnegie Office Park, Bldg. 6, Pittsburgh, PA 15106 or by email to | | info@gaussian.com or by Fax to 412-279-2118. | | | | For questions or additional information, please send e-mail to | | info@gaussian.com. | | | | Participants are responsible for their hotel accommodations. | | | |_________________________________________________________________________| This notice is sent without warranty of any kind, expressed or implied. Gaussian is a registered trademark of Gaussian, Inc. All other trademarks are the property of their respective holders. Specifications and availability subject to change without notice. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Mar 13 15:28:02 1995 Date: Mon, 13 Mar 1995 11:32:22 -0800 (PST) From: jkl@ccl.net Subject: 96.01.03 Computer-Aided Chemistry Workshop FREE Workshop on Computer-Aided Chemistry Location: 1st Floor, Chemistry Library, Dept. Chemistry University of Michigan, Ann Arbor, Michigan Date: Wednesday,, Jan. 3, 1996, 2-5pm Registration: No Charge but space limited. RSVP to Dr. Manli Zheng, ph. 708-472-0502, e-mail: manliz@cache.com to reserve space [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 chemistry-request@www.ccl.net Mon Dec 11 18:31:00 EST 1995 From: ng570@andechs.pnl.gov (Kirk Peterson) Message-Id: <9512112322.AA09678@andechs.pnl.gov> Subject: 96.01.15 Relativistic Quantum Mechanics To: chemistry@www.ccl.net (Computational Chemistry List) Date: Mon, 11 Dec 1995 15:22:31 -0800 (PST) ANNOUNCEMENT: Workshop in Relativistic Quantum Mechanics by Dr. Ken Dyall (NASA Ames Research Center) January 15 - 19, 1996 at the Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA Sponsered by : Theory, Modeling, and Simulation Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory The workshop/short course will consist of a total of 16 lectures over a period of 5 days. An equal number of tutorials for discussion and problem solving are also scheduled during this time. The goals of the course are to provide the theoretical ground work necessary for research involving relativistic quantum mechanics. The course was originally taught last spring in Denmark at the graduate level ("Introduction to Relativistic Quantum Chemistry"). Topics to be covered include: "Classical" relativity, E&M, and quantization Relativistic quantum mechanics with the Dirac equation Four-component wave functions Quantum Electrodynamics Symmetry and double groups Dirac Hartree Fock and electron correlation Two-component wave functions Douglas-Kroll transformation Spin and spin-orbit coupling Perturbation theory Effective core potentials (ECPs) Further information, including registration materials, can be accessed via the Web at http://w3.pnl.gov:2080/quantum/index.html/ Specific questions can be directed to Kirk Peterson at ka_peterson@pnl.gov Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle Memorial Institute, under Contract No. DE-AC06-76RLO 1830. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Tue Jan 9 08:08:00 EST 1996 Date: Tue, 9 Jan 96 13:28:30 +0100 Message-Id: <9601091228.AA00308@scsx01.sc.ehu.es> To: chemistry@www.ccl.net From: ugalde@sq.ehu.es (Jesus M. Ugalde) Subject: 96.01.26 Electronic Structure: Prediction and Applications Electronic Structure: Prediction and Applications. 26 and 27 January 1996 Chemistry Department The University of the Basque Country Euskadi; Spain The =93Electronic Structure: Prediction and Applications=94 workshop is scheduled to take place on Friday 26 and Saturday 27 January 1996 at the Chemistry Department of the University of the Basque Country. The workshop will consist of a series of invited talks of about 45 minutes durations followed by an open discussion of the topic for the remaining 10 minutes, according to the following programme: Chairman: J.M. Ugalde, The University of the Basque Country Friday, 26 9:00 R.J.Boyd, Dalhousie University "Molecular Electron Densities and Density Functional Theory" 10:00 C. Sarasola, The University of the Basque Country "Screening Effects on the Electronic Structure of Atoms and Molecules" 11:00 Coffee Break 11:30 P.M. Etxenike, The University of the Basque Country "Surface Image Electronic States" 12:30 Lunch 15:30 L.A.Eriksson, University of Stockholm "Understandind Radicals. Recent Results from Theoretical Studies of Radical-Matrix Interactions and Biophyiscals Systems" 16:30 A.Garcia, The University of the Basque Country "Structural Inestabilities in Poervskites: Ab Initio Calculation of the Dynamical Properties of=20 Ferroelectric PbTiO3" Saturday, 27 9:00 F.Coss=EDo, The University of the Basque Country "Periselectivity in Electrocyclic Processes: [2+2] vs.[4+2] Selectivity in the Cycloaddition Reaction between Ketenes and a,b-Unsaturated Imines." 10:00 A. Largo, The University of Valladolid "Interstellar Chemistry of Binary Phosphorus-Carbon Compounds" 11:00 Coffee Break 11:30 M.Ya=F1ez, Autonomous Universty of Madrid "Ion Molecule Interactions in the Gas Phase. New Bonding and Reactivity Features" 12:30 Concluding Remarks. Publications Invited speakers will submit their contributions, which will be published as a book. Participants will receive a free copy of the book. Registration There will be no registration fee. Please do not hesitate to contact us if help and/or advice is needed to deal with accommodation and meals. Print off this form and fax or mail to the following address, Jesus M. Ugalde Kimika Fakultatea Euskal Herriko Unibertsitatea P.K. 1072; 20080 Donostia Euskadi (Spain) Voice: +3443-216 600 Fax: +3443-212236 e_mail: ugalde@sq.ehu.es Complete in block capitals Family Name: Title: First Name: Job Title: Organization: Address: Post/Zip Code: Country: Tel: Fax: E-mail: Vegetarian diet Yes/No The number of participants will fixed at a maximun of 30, in order to encourage informal exchanges about electronic structure related problems. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Nov 16 13:57:00 EST 1995 Message-ID: <199511161932.OAA00517@chi.xensei.com> Date: Thu, 16 Nov 1995 14:32:51 -0500 From: Charles Wyatt Subject: 96.02.01 3rd Annual Exploiting Molecular Diversity To: Cambridge Healthtech Institute, producer of meetings of interest to biomedical professionals is announcing their upcoming meeting, "Third Annual Exploiting Molecular Diversity, Small Molecule Libraries for Drug Discovery," to be held January 29-31, 1996 at the Hotel Del Coronado in Coronado California. (This meeting is to be immediately followed by "Solid Phase Synthesis: Developing Small Molecule Libraries," to be held on February 1-2, 1996). Topic Description: The use of combinatorial libraries has rapidly moved from curiosity to a fundamental technique that is revolutionizing high-throughput screening for drug discovery. The technology addresses a prime bottleneck, which has been the limitation of the available diversity of compounds to be screened. Further progress is still needed to expand diversity, to optimize strategies for identifying new leads, and for analoging of current leads. The progress of programs at many of the leading firms using combinatorial libraries, as well as innovations by various newer entrants into the field, will be presented. The third day of the meeting will feature targets and resulting compounds being developed by pharmaceutical and biotechnology companies. Session Chairs: Dr. Kevin Burgess, Texas A & M University Dr. Irwin Chaiken, University of Pennsylvania School of Medicine Dr. Richard A. Houghten, Torrey Pines Institute for Molecular Studies and Houghten Pharmaceuticals, Inc. Dr. Stuart A. Kauffman, Sante Fe Institute Dr. Michael R. Pavia, Sphinx Pharmaceuticals Dr. Michael Pirrung, Duke University Additional Speakers: Dr. John J. Baldwin, Pharmacopeia, Inc. Dr. Barr E. Bauer, MDL Information Systems, Inc. Dr. Douglas S. Clark, University of California, Berkeley, and EnzyMed,Inc. Dr. P. Dan Cook, Isis Pharmaceuticals, Inc. Dr. Richard Cramer, Tripos, Inc. Dr. E. Keith Davies, Chemical Design Ltd. Dr. Manoj C. Desai, Chiron Corporation Dr. Sheila DeWitt, DIVERSOMER Technologies, Inc. Dr. Robert O. Fox, The University of Texas Medical Branch at Galveston Dr. Mark A. Gallop, Affymax Research Institute Dr. Cheryl D. Garr, Panlabs Incorporated Dr. Todd L. Graybill, 3-Dimensional Pharmaceuticals, Inc. Dr. Joseph C. Hogan, Jr., ArQule, Inc. Dr. Michael Kahn, Molecumetics Ltd. Dr. Michal Lebl, Selectide Corporation/Hoechst Marion Roussel Dr. Christopher J. Molineaux, Pharmaceutical Peptides, Inc. Dr. Peter L. Myers, CombiChem, Inc. Dr. Peter V. Pallai, Procept, Inc. Dr. Alex Polinsky, Alanex Corporation Dr. Steven L. Teig, CombiChem, Inc. Dr. Katie A. Thompson, ChromaXome Corporation Dr. Barry E. Toyonaga, Ontogen Corporation Dr. Gary T. Wang, Abbott Laboratories Dr. Mark A. Wuonola, SCRIPTGEN Pharmaceuticals, Inc. Advance registration deadline: December 15, 1995. For more information, contact Cambridge Healthtech Institute. ______________________________ Cambridge Healthtech Institute 1037 Chestnut Street Newton Upper Falls, MA 02164 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ tel: 617.630.1300 fax: 617.630.1325 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ inquiries@healthtech.com World Wide Web http://www.healthtech.com/conferences [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Tue Jan 16 14:16:00 EST 1996 Date: 16 Jan 96 16:03 GMT From: CHEMX@AppleLink.Apple.COM (Chemical Design Inc, M Beisler,CST) Subject: 96.02.02 Pharma Industry Seminar To: CHEMISTRY@www.ccl.net Chemical Design Inc is pleased to announce two free half-day seminars for the pharmaceutical and related industries, on Friday Feb. 2, 1996 in Mahwah, NJ: 1) Corporate Chemical Information Systems 2) Integrated Data Management for Combinatorial Chemistry For further information contact us by Phone: (201) 529-3323 Fax: (201) 529-2443 Email: chemx@applelink.apple.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Dec 11 18:30:00 EST 1995 Date: Tue, 12 Dec 1995 10:19:45 +1000 To: chminf-l@iubvm.ucs.indiana.edu, chemistry@ccl.net, From: D.Winkler@chem.csiro.au (Dr. Dave Winkler) Subject: 96.02.05 Suprcomputing in Life Sciences Following our successful first ever Australian Symposium , CSIRO Supercomputing Support Group is organising the Second CSIRO Symposium on "COMPUTATIONAL CHALLENGES IN LIFE SCIENCES" 5-7 February 1996 Melbourne, Australia Aim of the Symposium: -------------------- To bring together CSIRO and other researchers in the life sciences to hear about and discuss current trends in computational approaches to complex biological problems. Expected Outcome: ----------------- Attendees wiil gain a better understanding of the capabilities and current applicability of advanced computational systems to life sciences research. Venue: ------ Theatres 1 & 2 SEECS Building Melbourne University 221 Bouverie Street Carlton, Victoria 3053 Australia Symposium Topics: ----------------- 1. Nervous system modelling and simulation 2. Organ and organism modelling: virtual plants, visible man 3. Bioinformatics 4. Drug design, biochemistry, molecular biology 5. Imaging methods and interpretation techniques: x-ray, NMR, MR imaging, etc; 3D and 4D visualisation Full details and registration form is available at: http://www.mel.dit.csiro.au/LifeSci/cfp.html 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: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Oct 9 15:00:00 EDT 1995 From: "Goodin, Bill" To: chemistry@ccl.net Cc: "Goodin, Bill" Subject: 96.02.12 UCLA Computer-Aided Molecular Design Date: Sun, 08 Oct 95 17:12:00 PDT On February 12-15, 1996, UCLA Extension will present the short course, "Computer-Aided Molecular Design", on the UCLA campus in Los Angeles. The instructors are Richard Judson, PhD, Sandia National Laboratories; Michael Colvin, PhD, Sandia National Laboratories; and Tony Hopfinger, PhD, University of Illinois at Chicago. This course provides a broad introduction to computer-aided molecular design. It describes how computational methods can be appropriately applied to real-world problems in the pharmaceutical, biotechnology and chemical industries. A variety of methods are discussed, ranging from statistical methods based on experimental data to high level ab initio quantum chemical calculations. The methods to be introduced include molecular dynamics, quantum chemistry, statistical methods such as QSAR (Quantitative Structure Activity Relationships), and diffusion and compartment models for drug delivery. Sections of the course 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. Each method is illustrated with a case study, and the material in the lectures are reinforced through hands-on computer laboratory sessions. The course is designed to benefit: o Professionals in the pharmaceutical, biotechnology or chemical industry who are evaluating the usefulness of molecular modeling o Professionals moving into the area of modeling o Modelers who are expert in one field but who wish to broaden their expertise. Major benefits from the course include: o How computer modeling can be used for the design of molecules o How to choose the appropriate modeling method for specific problems o How to apply standard molecular modeling tools o How to assess the accuracy of predictions made by computer models. The course fee is $1395, which includes extensive course materials. 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 chemistry-request@www.ccl.net Thu Dec 14 09:12:00 EST 1995 Date: Thu, 14 Dec 1995 07:52:30 -0600 From: balajiv@ncsa.uiuc.edu (Balaji Veeraraghavan) To: chemistry@ccl.net Subject: 96.02.27 Intro to Gaussian: Theory and Practice The National Center for Supercomputing Applications and Silicon Graphics Computer Systems, Inc. are pleased to announce: INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: February 27 - March 1, 1996 Location: Silicon Graphics, Inc. Mountain View, Ca. The National Center for Supercomputing Applications (NCSA) in conjunction with Silicon Graphics, Inc. (SGI) are pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be presented in conjunction with Gaussian, Inc. and Semichem, Inc., from February 27 to March 1, 1996 in the SGI facilities in Mountain View, California. The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. Instructors: Prof. Gustavo Scuseria Rice University Prof. George A. Petersson Wesleyan University Dr. Douglas J. Fox Gaussian, Inc. Dr. Roberto Gomperts Silicon Graphics, Inc. Dr. Balaji Veeraraghavan NCSA Tentative Agenda Topics: Introduction to Electronic Structure Theory Model Chemistries: A Framework for Understanding Electronic Structure Theory Results MCSCF Methods and Applications Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Excited States via CI Singles Thermochemistry via Model Chemistries Interpretation of Gaussian 94 Results Predicting Molecular Properties Solvent Effects on Molecular Electronic Structure Gaussian Utilities Estimating Resource Requirements There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions will be available until the building closes. Workshop participants will be provided with use of an SGI workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the lecture notes and a copy of the Gaussian 94 User's Reference. ---------------------------------------------------------------------------- APPLICATION PROCEDURE All applicants must submit the attached application form and a cover letter which briefly (one or two paragraphs) describes your current research and how participating in this workshop will enhance your research. The cover letter should also include one or two sentences indicating your level of experience with computers. Seats are limited and the potential applicants are encouraged to send the application material ASAP. Costs: Workshop registration: $250.00 Hotel accomodations: A list of hotel accomodations in the vicinity of the SGI facility will be made available to all registrants. Hotel accomodations will be the responsibility of each participant. A list of nearby hotels will be provided upon registration, local transportation will also be arranged. Meals: Meals will be the responsibility of each participant. PLEASE RETURN YOUR APPLICATION MATERIALS TO: Workshop coordinator Gaussian, Inc. Carnegie Office Park Bldg. 6, Suite 230 Pittsburgh, PA 15106 USA Additional information can be obtained from Telephone: (412) 279-6700 Fax: (412) 279-2118 Email: info@gaussian.com DEADLINES: Receipt of Registration Materials: February 9, 1996 APPLICATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Nationality: Passport Number (for noncitizens): Machine and User Account Name: Please indicate your Research Standing (check one): Faculty _______ Postdoctorate _______ Graduate Student ______ Undergraduate Student _______ University Research Staff _______ University Non-Research Staff ______ Government _______ Industrial ______ Other ______ Remember to include the cover letter with the additional information. -------------------------------------------------------------------------- This notice is sent without warranty of any kind, expressed or implied by Gaussian, Inc. or SGI. Gaussian is a trademark of Gaussian, Inc. **************************************************************************** ----------------------------------------------------------------------- Balaji Veeraraghavan, Ph. D. Phone : 217-333-2754 Research Programmer, Chemistry Fax : 217-244-2909 NCSA email : balajiv@ncsa.uiuc.edu 4151 Beckman Institute 405 N. Mathews Avenue Urbana, IL 61801 ----------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Mon Dec 18 08:03:00 EST 1995 Date: Mon, 18 Dec 1995 07:52:57 EST From: Wendy Warr Subject: 96.02.27 Synthetic Challenges in Combinatorial Chemistry To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU SYNTHETIC CHALLENGES IN COMBINATORIAL CHEMISTRY Organized by the SCI Fine Chemicals Group February 27, 1996, SCI, 14/15 Belgrave Square, London SW1X 8PS SCI members 55 pounds, non-members 98 pounds Dinner (optional) 35 pounds Applications to address above or phone +44 171 235 3681, fax +44 171 823 1698 PROGRAM 09.15 Registration and coffee 09.55 Opening remarks, Dr. I Cliffe, Cerebrus UK 10.00 Challenges in combinatorial chemistry :synthesis, labeling, screening and deconvolution. Prof. D. Gani, Univ. of St. Andrews, Scotland 10.45 Combinatorial organic synthesis: applications to drug discovery. Dr. E. Gordon, Affymax, Palo Alto, CA. 11.30 Break 11.40 Reactions of crosslinked polymers: what goes on in the beads? Prof. P. Hodge, Univ. of Manchester, England 12.25 Lunch 1.40 New leads by synthesis and screening of combinatorial libraries. Dr. J. Steele, Pfizer Central Research, UK. 2.25 Synthesis and application of small molecule combinatorial libraries in lead generation. Dr. F. Cassidy, SmithKline Beecham Pharmaceuticals, UK 3.10 Tea 3.40 Automation of organic synthesis. Mr. B Main, Zeneca Pharmaceuticals, UK 4.25 Advances in the simultaneous synthesis and screening of organic compound libraries. Prof. J. Ellman, UC Berkeley, USA 5.10 Closing remarks 5.15 Wine mixer, sponsored by Cerebrus, UK 6.30 Optional symposium dinner [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@daylight.com Wed Nov 22 21:18:00 EST 1995 Date: Wed, 22 Nov 95 19:16:54 MST From: info@daylight.com (Daylight Information) Message-Id: <9511230216.AA08910@day.daylight.com> To: jkl@ccl.net Subject: 96.02.27 Daylight User Group Meeting MUG96 Daylight Chemical Information Systems, Inc. ANNOUNCEMENT Daylight User Group Meeting: MUG '96 February 27 - March 1, 1996 Santa Fe, NM You are invited to join us for the tenth annual Daylight user-group meeting. Sessions taking place over three and a half days will include tutorials, introduction of new software, user presentations, and future developments. See below for the prelimary agenda. MUG '96 will be held at the Eldorado Hotel, 309 W. San Francisco St., a few blocks west of the Santa Fe Plaza. We're going to try a different meeting format this year (as discussed at the MUG '95 "futures" session). There is nothing actually wrong about the old format -- it did serve us for nine consecutive years of wonderful meetings. But (as with chemical information formats) we can always try to do better. Here is the preliminary schedule: ------------------------------------------------------------------------------- Daylight User Group Meeting: MUG '96 February 27 - March 1, 1996 Santa Fe, NM Preliminary Schedule Tuesday-Friday: 8:00- 8:30 Continental breakfast 10:30-11:00 Coffee break each day in meeting room 1:00- 2:00 Lunch provided each day at Eldorado 2:00- 7:00 (Tues-Thur) Free time to talk, ski, hack, visit museums, etc. Computers will be available in break-out room. February 27th Tuesday: 8:30-10:30 Daylight software overview 11:00- 1:00 Database design & management 1:00- 2:00 Lunch 7:00- 9:00 Interesting toolkit applications February 28th Wednesday: 8:30-10:30 Daylight Release 4.5 "New tools, new interfaces" 11:00- 1:00 Reaction toolkit and databases 1:00- 2:00 Lunch 4:30 Bus leaves for ski lodge 7:30 Banquet at Santa Fe Ski Lodge February 29th Thursday: 8:30-10:30 User presentations 11:00- 1:00 More user presentations 1:00- 2:00 Lunch 7:00- 9:00 Sitting in the zero-cost seat March 1st Friday: 8:30-10:30 Future directions 11:00- 1:00 Open discussion 1:00- 2:00 Lunch 2:00 Tear-down Note Workstations will be available for use all week except Wednesday evening. Snacks and soft drinks will be served Tuesday-Thursday afternoons. ------------------------------------------------------------------------------- This is close to the the Faraday Society format which was popularized by the Gordon Research Conferences. The chief feature is that the afternoons are not formally scheduled. This suits our meeting well, allowing conferees to get out in the sunshine, walk about and talk to each other, allows time for a poster session and encourages leisurely hands-on use of the machines. Due to the evening sessions we retain 6 hours of formal presentations per day, but (unlike the GRC's) we're not scheduling one after the banquet. As always, a number of workstations will be available for hands-on use each afternoon. In past years, we've had a wonderful collection of innovative research papers, reports, posters, and software demonstrations presented by users. Let's keep it up. All "muggers" are invited to contribute in any of these forms. Senior research scientist or student, if you've done something clever with the toolkit (or chem info in general), this means you. It's amazing how many of the ideas presented at these meetings turn in to tools which get used in unexpected ways and and turn into new ideas which get turned into new tools. The preliminary agenda allows plenty of time for user presentations. If you want to give a talk or poster, indicate so on the registration. The banquet will again be held on Wednesday evening at the Santa Fe Ski Lodge, in the mountains 4000' above Santa Fe. Be sure to bring your snow-suits! Registration: Registration fee is $325 for all four days. Prices include breakfast and lunch each day and a banquet dinner Wednesday evening. Call for academic discount and any other arrangements. If you have World Wide Web access, please pre-register online via the Daylight meetings page at http://www.daylight.com/Meetings1.html. (You will still need to send your fee to be officially registered.) If you do not have WWW access, please complete the form below and mail it with fees to the Irvine Daylight office. Hotel reservations should be made directly with the Eldorado Hotel at 800-955-4455 (or 505-988-4455, fax=505-988-5376). Ask for the Daylight "MUG '96 Meeting" rate. Rooms (single or double) are $103/night + tax. For further information, please email Info@Daylight.com, or call the corporate office at (714)476-0451. The Daylight Krewe. Tue Nov 21 1995 -------------------------------------------------------------------------------- Daylight MUG '96 Registration Form ---------------------------------- Name ______________________________________________________ Organization ______________________________________________ Email ____________________________ Phone ____________________________ Address ___________________________________________________ ___________________________________________________ ___________________________________________________ Planned days of attendance: Tuesday, February 27 _____ (please check) Wednesday, February 28 _____ Thursday, February 29 _____ Friday, March 1 _____ Would you like to give a talk or poster? If yes, describe. Send this completed form with fee to: Daylight CIS, Inc. 18500 Von Karman Ave., #450 Irvine, CA 92715 (714) 476-0451 (714) 476-0654 (fax) ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: jkl@ccl.net To: jkl@ccl.net Subject: 96.03.21 Lead Generation and Optimization Lead Generation and Optimization March 21-22, 1996 New Orleans, Louisiana Sponsor: Strategic Research Institute Contact: Mark Alexay at 800-599-4950 to request a brochure The meeting is a two-day, applied drug discovery workshop featuring 20 industry and academic speakers and scheduled to take place the Thursday and Friday before ACS annual metting begins Mark Alexay [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 =============================================================== From: George R Famini Enclosed is the first draft of the final program for the Division of Computers in Chemistry for the New Orleans American Chemical Society meeting (end of March). The COMP program consists of 168 papers running from Sunday morning to Thursday afternoon, with double sessions the entire week and triple sessions Sunday and Monday. The final program will appear in C&E News in early to mid February. The enclosed version has not been "prettied up". It is replete with typos and glitches by the program program I use. I apologize for the former, complain to ACS on the latter... George Famini COMP Program Chair Division of Computers In Chemistry G. R. Famini, Program ChairpersonC. J. Cramer, Chairperson COSPONSORED SYMPOSIA:CINF: Neural Networks OTHER SYMPOSIA OF INTEREST: New Perspectives in Envionmental Chemistry ANAL Teaching Chemistry on the Web CHED AI Based Techniques for End Users CINF Computer Modelng of Polymerization Catalysts PMSE SOCIAL EVENTS: Social Hour Tues 700PM SUNDAYMORNING Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalOrganizer, Presiding&rital 9:00--1.Assessment of Structure Based Design. I. D. Kuntz 9:45--2.Moleculr and Brownian dynamics of proteins. J. A. McCammon 10:30--3.Designing nonpeptidal fibronogen receptor antagonists: theory in collaboration with experiment. A. M. Naylor-Olsen, M. E. Duggan, M. S. Egbertson, R. J. Gould, G. D. Hartman 11:15--4.Quantitative Structure activity relationships of acetlcholinesterase inhibitores ofr teh treatment of memory deficits n Alzheimer's disease: A comparative molecular field analysis (CoMFA) study. W. J. Welsh, W. Tong, E. R. Collantes, Y. Chen Section B MonteCarlo Methods in Chemistry B. L. Hammond, &litalOrganizer, Presiding&rital 8:50--IntroductoryRemarks 9:00--5.Monte Carlo methods for prediction of phase transitions in fluids. A. Panagiotopoulos 9:30--6.Monte Carlo quantum mechanical calculations of molecular thermodynamic functions. D. G. Truhlar, R. Q. Topper, J. Srinivasan, S. L. Mielke 10:00--7.A smart Monte Carlo technique for free energy simulations. Direct calculations of conformational free energies. H. Senderowitz, W. C. Still 10:30--8.Using Monte Carlo techniques to explore the space of constitutional isomers. J-L. M. Faulon 11:00--9.A method for free energy calculations using iterative techniques. S. M. Kumar, P. W. Payne, M. Vasquez 11:30--10.Complete search of conformational space for met-enkephalin with the multicanonical method. F. Eisenmenger, U. H. E. Hansmann SUNDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 1:30--11.The design and synthesis of non peptide peptidomimetic inhibitors of the HIV 1 protease. Evidence for improved transport. A. B. Smits 2:15--12.RAS farnesyltransferase inhibitors as a new class of antitumor agents: A chemical approach to controlling cell signaling. Y. Qian, A. Vogt, S. M. Sebti, A. D. Hamilton 3:00--13.Distorted peptides in bioactive structures. M. Goodman 3:45--14.The caveat vector approach for structure based disign and combinatorial chemistry. P. A. Bartlett, G. Lauri 4:30--15.Enlightened screening: a marriage of computer aided design with combinatorial libraries. M. Kahn Section B MonteCarlo Methods in Chemistry W. A. Lester, &litalPresiding&rital 1:30--IntroductoryRemarks 1:40--16.Recent Progress on QUantum Monte Carlo for Atoms and Molecules. W. A. Lester, R. N. Barnett, C. Greef, B. L. Hammond 2:10--17.QMC Calculation on some positron compounds. N. Jiang, D. M. Schrader 2:40--18.Quantum Monte Carlo Calculations for heavy elements. H-J. Flad, M. Dolg, A. Shulka 3:10--19.Recent Progress in QMC and VMC treatment of molecules. D. Bressanini, J. Reynolds 3:40--20.VQMC Studies of transition metal atoms. D. Young, J. F. Harrison 4:10--21.Quantum Monte Carlo for electronic structure of clusters and solids. L. Mitas, J. C. Grossman 4:40--22.QUantum Monte Carlo evaluation of chemical reaction rate coefficients. A. C. Gentile, D. A. Evensky, J. Chang, U. Schnupf, N. J. Brown, J. L. Durant, M. L. Koszykowski Section C Physical/ChemicalProperty Prediction L. A. Carreira, &litalOrganizer, Presiding&rital 1:30--IntroductoryRemarks 1:35--23.Modeling Solute-Solvent interactions: an overview. C. J. Cramer, D. G. Truhlar 2:20--24.Using Molecular Orbital based parameters to predict properties. G. R. Famini, A. H. Lowrey, L. Y. Wilson 3:05--Break 3:20--25.Investigation of solute/solvent characteristics that determine solubilities. P. Politzer, J. S. Murray 4:05--26.Direct ab initio methods for predicting gas phase chemical reaction rates. T. N. Truong MONDAYMORNING Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 8:30--27.Matrix metallopreateases as drub discovery targets: Insights from a structure based approach. M. F. Browner 9:15--28.Computational tools in structure based drug design. J. J. Wendoloski 10:00--29.Fitting inhibitores into the active site of a metalloprotease. Z. R. Wasserman 10:45--30.Computer asisted search for novel calcineurin inhibitors. A. Tempczyk, C. Kissinger, H. Parge, V. J. Kalish, E. Villafranca 11:30--31.A CoMFA Analysis of FXa inhibitors and subsequent comparison with protein structure for selectivity issues. R. J. Vaz, L. McLean, J. T. Pelton Section B MonteCarlo Methods in Chemistry D. M. Ferguson, &litalPresiding&rital 8:45--32.Application of simulated annealing - optimal histogram methods to the protein folding problem. D. M. Ferguson, D. G. Garret 9:15--33.Monte Carlomethods and protein folding. H. A. Scheraga 9:45--34.A method for the prediction of surface loops/turns and transglobular connections in small proteins. A. Kolinski, J. Skolnick, A. Godzik 10:15--35.Biased probability Monte Carlo as a powerful global energy optimization method for miomolecular structure prediction. R. A. Abagyan, M. M. Totrov 10:45--36.Configurational bias Monte Carlo algorithms for bioactive molecules. J. S. Bader, C. Liang, M. W. Deem 11:15--37.Simulation of peptides and proteins - the multicanonical approach. U. H. E. Hansmann, Y. Okamoto Section C Physical/ChemicalProperty Prediction G. R. Famini, &litalPresiding&rital 9:00--IntroductoryRemarks 9:05--38.The role of hydrogen bonding in solute/solvent interactions. R. W. Taft 9:50--39.SPARC solvation models for ions: estimation of pKa in the gas phase and non-aqueous solvents. S. H. Hilal, L. A. Carreira, S. W. Karickhoff 10:35--40.Studies of solution properties of organic compounds by quantitative structuer property relationships. P. C. Jurs, J. M. Sutter, H. L. Engelhardt 11:20--41.Deriving QSPR and QSAR from new autocorrelation descriptors. D. Domine, J. Devillers 11:50--Break MONDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery J. Damewood, &litalPresiding&rital 1:30--42.Degermining Receptor bound conformations of insect neuropeptides. V. A. Robets, R. J. Nachman 2:15--43.A systematic protocol for studying protein ligan interactions. J. Given, M. K. Gilson 3:00--44.CLEW: Use of a genetic algorithm to determine rules that simplify complex pharmacological data. A. L. Parrill, D. P. Dolata 3:45--45.Directed Diversity@: an operating system for combinatorial chemistry. D. K. Agrafiotis, E. P. Jaeger 4:30--46.Finding a needle in a haystack: Using topological similarity to identify biologically active leads. R. Druker, L. B. Pfahler, C. H. Reynolds Section B ExperimentalMethods for CHemical Models K. Rappaport, &litalPresiding&rital 2:00--IntroductoryRemarks 2:10--47.Resin Vehicle Characterization through statistically designed experiments. M. Altekar, A. N. Sacrlatti 2:45--48.Synthesis of starch acetate: statistically designed experiments to optimize the reaction conditions. B. I. Feuer, S. Lepeniotis 3:20--Break 3:35--49.Development of experimental designs for organic synthetic reactions. W. F. Stansbury 4:10--50.Combining expeimental design and nueral networks: an empirical chemcial process modeling program. A. J. Owens, M. T. Mocella Section C Physical/ChemicalProperty Prediction L. A. Carreira, &litalPresiding&rital 1:30--51.A general model of solute solvent interactions. R. S. Pearlman, K. M. Smith, J. L. Escobar, R. Balducci, F. Deanda 2:15--52.SAR prediction of Henry's law constant. J. C. Dearden 2:45--Break 3:00--53.Group contribution method for the calculation of solubility properties of molecules. G. Klopman 3:45--54.Origins of medium induced fluorine chemical shifts. E. Y. Lau, J. T. Gerig 4:15--55.A computational model to predict two photon absorption resonances. G. P. Das, A. T. Yeates, D. S. Dudis MONDAYEVENING Sci-Mix G. R. Famini, &litalOrganizer, Presiding&rital 8:00--11:00 56.-- Molecular electronic properties may predict antimalarial activity. A. K. Battacharjee, J. M. Karle 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R. Pachter 60.-- Using SAR and QSAR to model the activity and structure of the quinolone/DNA complex. B. Liorente, F. Leclerc 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test) from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D. Domine 62.-- The prediction of protein loop structure by conformational search. L. Shen, J. Novotny, M. Sippl, R. E. Bruccoleri 63.-- Ab initio calculation of vibtrational circular dichroism spectra using density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens 64.-- A united-residue potential for protein-structure simulations by analysis of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R. Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga 65.-- Monte Carlo simulated annealing approach to regional protein folding and conformation. L. Carlacci, S. W. Englander 66.-- Semi-empirical non-linear optical properties: methods and applications. C. C. Clause 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W. Tong, E. R. Collantes 68.-- Quantitative structure retention relationships for polycyclic aromatic hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes, W. J. Welsh, W. Tong TUESDAYMORNING Section A Computersin Chemistry Award Symposium Honoring Norman L. Allinger K. Lipkowitz, &litalOrganizer, Presiding&rital 8:45--WelcomingRemarks- C. Cramer 8:50--IntroductoryRemarks 9:00--69.MMFF94: The Merck molecular force field. Bridging the gap from small organics to proteins. T. A. Halgren, R. B. Nachbar 9:45--70.On the application of molecular mechnaics and dynamics to biological systems: one of Lou Allinger's legacies. P. A. Kollman 10:30--71.Modeling carbohydrates. A. F. French 11:15--72.Computers in Chemistry Award Address: Recent Work in Molecular Mechanics. N. L. Allinger Section B ExperimentalMethods for Chemical Models K. Rappaport, &litalPresiding&rital 9:00--IntroductoryRemarks 9:10--73.Statistical Methods for monomer selection in chemical library design. C. M. Cribbs, A. Menius, D. Cummins, S. S. Young 9:45--74.Real time multivariate process monitoring. D. E. Stevens, K. Giese 10:20--Break 10:35--75.Hybridizing linear and nonlinear multivariate analyses for optimal test series design. D. Domine, J. Devillers 11:10--76.Statistical model of systematic errors: an assessment of the Ba-Cu and Cu-Y phase diagram. E. B. Rudnyi TUESDAYAFTERNOON Section A ComputationalChemistry Assisted Drug Discovery W. J. Welsh, &litalPresiding&rital 1:30--77.Application of a novel conformatonal bias Monte Carlo method to explore the bioactive conformations of the arginine-glycine-aspartate recognition sequence. X. L. C. Liang, J. S. Bader, M. W. Deem, G. Went 2:15--78.Useof an intercommunicating hybrid system for designing chemical with desired properties. J. Devillers, C. Putavy, D. Domine 3:00--79.Theoretical determination of the solvation free energies of the nucleic acid bases in water and chloroform. J. E. Eksterowicz, J. L. Miller, P. A. Kollman 3:45--80.Les is more: Improved conformational sampling in molecular dynamics. C. Simmerling, P. A. Kollman 4:30--81.A novel approach to docking flexible molecules - the flash and churn system. M. C. Pitman, I. Rigatousos, D. E. Platt Section B MolecularModeling Applications to Environmental Problems J. Rabinowitz, &litalOrganizer, Presiding&rital 1:30--IntroductoryRemarks 1:45--82.Prediction of the oxidative metabolites by cytochrome P450's with quantum mechanics and molecular dynamics simulations. G. H. Loew, Y-T. Chang 2:15--83.Homology modeling of cytochrome P450 2E1 enzyme. W. Zhang, A. Tropsha, C. L. Waller 2:45--84.Predictive models for cytochrome P450 mediated reactions: a comparison of expeiment with theory. J. P. Jones, H. Yin, K. R. Korzekwa 3:15--85.Realistic simulations of charged macromolecules. L. G. Pedersen 3:45--Break 4:00--86.Including Solvent Effects in quantum chemistry. M. C. Zerner 4:30--87.Hydrophobic and hydrogen bonding effects on Diels-Alder reactions in aqueous solution. T. R. Furlani, J. Gao 5:00--88.Solvent effects on structure and vibrational spectra of bioloecules in aqueous solution. E. V. Stefanovich, T. N. Truong Section C FrugalChemist's Software C. James, &litalPresiding&rital 1:30--89.Macromodel: The computational chemists molecular modeling tool. C. A. Parish, W. C. Still 2:00--90.Desktop modeling of metal containing drugs. Platinum antitumor agents and gadolinium MRI contrast agents. E. W. Moody, T. R. Cundari 2:30--91. MOIL-View: A program for visualization of structure of biomolecules. C. Simmerling, P. A. Kollman 3:00--92.Dynamic display of structure and stereochemistry in the organic chemistry course. S. W. Slayden 3:30--93.Ab initio quality atomic charges and group electronegativity on a PC. J. Mullay 4:00--94.Ab initio molecular orbital calculations and Visualizations on a PC. J. B. Forseman 4:30--95.Computational chemistry and the nationall HPCC software exchange. J. C. Pool 5:00--96.Kinetic simulations on a budget. S. L. Cooke TUESDAYEVENING Section A PosterSession: General Poster Session G. R. Famini, &litalOrganizer, Presiding&rital 7:00--10:00 97.-- The electrostatic interactions that determine the rate of pseudorotation torcess in oxyphosphorane intermediates: implications with respect to the roles of metal ions in the enzymatic cleavage of RNA. T. Uchimaru, M. Uebayasi, T. Hirose, S. Txuzuki, A. Yliniemela, K. Tanabe, K. Taira 98.-- UV Photoelectron and ab initio quantum mechanical characterization of nucleotides: the valence electronic structures of 5'-dAMP(-).Na(+) and pGpA.2Na(+).4H2o clusters. P. R. LeBreton, H. S. Kim, Q. Jiang 99.-- Ab Initio Studies of Troposhperic Sulfur Chemistry. C. Wilson 100.-- Development of a proton NMR shielding model for the face of a phenyl ring. N. H. Martin, N. W. Allen 101.-- Simulation of internal rotation potential energy curve for serine. K. Zhang, A. Chung-Phillips 56.-- Molecular electronic properties may predict antimalarial activity. A. K. Battacharjee, J. M. Karle 102.-- Modulating force constants of nanosprings. M. Jalaie, K. Lipkowitz 57.-- Calculation of Polarizabilities and hyperpolarizabilities for small carbon-sulfur diffuse systems. X. Duan, A. T. Yates, D. S. Dudis 58.-- Integration of 3D-QSAR and homology modeling in the study of catalytic mechanisms and substrate specificty. W. Zheng, A. Tropsha, C. L. Waller 103.-- Prediction of aromatic amine carcinogenicity: QSAR calculated lowest unoccupied molecular orbital energy of hypothetical nitrenium ion intermediate. R. Purdy 59.-- Partition Coefficients and phase behavior for nonn-toxic ice inhibitors from quantum mechanical and molecular dynamics simulations. S. Trohalaki, R. Pachter 60.-- Using SAR and QSAR to model the activity and structure of the quinolone/DNA complex. B. Liorente, F. Leclerc 104.-- Single atom doping of clusters. L. S. Perkins 105.-- Ab initio studies of oximide. J. L. Meeks 61.-- Predicting Toxicity of chemicals to luminescent bacteria (microtox test) from linear and nonlinear multivariate analysis. J. Devillers, S. bintein, D. Domine 106.-- An ab initio study of the model thio-wittig reaction PH3CH2 + CH2S => PH3S + C2H5. S. M. Bachrach, L. M. Perriott 107.-- The heuristic potency of art networks for QSAR dat visualization and interpretation. D. Domine, J. Devillers, D. Wienke, L. Buydens 108.-- Application of evolutionary algortihms and a topological index based fitting function in the design of combinatorial chemical libraries. S. J. Cho, W. Zheng, A. Tropsha 109.-- Application of Cluster analysis and monte carlo methods in the design of combinatorial chemcial libraries. W. Zheng, S. J. Cho, A. Tropsha 62.-- The prediction of protein loop structure by conformational search. L. Shen, J. Novotny, M. Sippl, R. E. Bruccoleri 110.-- Molecular dynamics (MD) simulations of transmembrane a-helices in a lipid bilayer: tryptophan effect. L. Shen, D. Bassolino, T. R. Stouch 63.-- Ab initio calculation of vibtrational circular dichroism spectra using density functional theory. J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens 64.-- A united-residue potential for protein-structure simulations by analysis of protein crystal data and optimal z-score approach. U. O. G. Liwo, M. R. Pincus, R. J. Wawak, S. R. Rackovsky, S. Oldziej, H. A. Scheraga 65.-- Monte Carlo simulated annealing approach to regional protein folding and conformation. L. Carlacci, S. W. Englander 66.-- Semi-empirical non-linear optical properties: methods and applications. C. C. Clause 111.-- Study of trichloromethyl radical proton abstraction reaction with ab initio and density functional theory methods. B. S. Jursic 112.-- Theoretical study of borane catalyzed azide anion addition to fluroinated acetonitriles. B. S. Jursic, Z. Zdravkovski 113.-- Estimation of five membered and benzo fused five membered rings by hybrid DFT computed magnetic properties. B. S. Jursic 114.-- AM1 study of benzo[c]furan as a dienophile for Diels-Alders reactions. B. S. Jursic 115.-- Density functional theory study of ethylene and acetylene addition to oxazole protonated oxazole. B. S. Jursic 116.-- Density functional study of N-methylpyrrole transformation into N-methylisoindole through cycloaddition-extruson reactions. B. S. Jursic 117.-- Theoretical study of thieno[3,4-d]thiepin and furo[2,4-d]thiepin as dienes in the Diels-Alder reaction. B. S. Jursic 118.-- Average deviation from ideal bond order as a measure for aromaticity. AM1 computed aromatic properties of five membered C4H4X ring systems. B. S. Jursic 119.-- Computation of bond dissociation energies of methyl substituted radicals with density functioal theory methods. B. S. Jursic, J. W. Timberlake, P. S. Engel 120.-- Monte Carlo studies of the ice binding mechanism of the winter-flounder antifreeze proteing (AFP). W. J. Welsh, &lboldW. Tong, R. A. Duta, M. Fagan 67.-- Modeling Heats of Sublimation and Heats of Formation of Polycyclic Hydrocarbons by Comparative Molecular Field Analysis (CoMFA). W. J. Welsh, W. Tong, E. R. Collantes 68.-- Quantitative structure retention relationships for polycyclic aromatic hydrocarbons from Comparative molecular field analysis (CoMFA). E. R. Collantes, W. J. Welsh, W. Tong WEDNESDAYMORNING Section A Semi-EmpiricalMethods: Is There a Future? A. Holder, &litalOrganizer, Presiding&rital 8:30--IntroductoryRemarks 8:35--121. A future for semi-empirical MO? Heck YES! R. S. Pearlman, K. M. Smith 9:05--122. Using semi-empirical molecular orbital methods in linear free energy relationships. G. R. Famini, L. Y. Wilson 9:35--123. Semi-empirical MO methods: the middle ground in molecular modeling. C. H. Reynolds 10:05--124. Simulations of substrate-enzyme reactions using AM1 reaction coordinate calculations. Y. Lin, G. Duncan, R. King, W. J. Welsh 10:35--Break 10:45--125. The role of semiempirical molecular orbital methods within Dupont. K. D. Dobbs 11:15--126. Quantum Mechanical calculations of partial charges in solution, free energies of solvation, and partition coefficients. D. J. Giesen, C. C. Chambers, Z. Gu, G. D. Hawkins, C. J. Cramer, &lboldD. G. Truhlar 11:45--127. On the rhodanines. D. B. Boyd, R. J. Loncharich, J. S. Nissen Section B MolecularModeling Applications to Environmental Problems W. C. Herndon, &litalPresiding&rital 8:30--128. Molecular surface properties as a tool for investigating and predicting molecular interactions. P. Politzer, J. S. Murray 9:00--129. Ab initio calculation of stabilities and infrared spectra of molecules and ions. D. H. Aue 9:30--130. The effect of crowding in the Bay/Fjord region on the structure and reactivities of diol-epoxides of polycyclic aromatic hydrocarbons. J. Rabinowitz, S. B. Little, L. L. Lewis-Bevan 10:00--131. Computing structures of DNA damaged by environmental polycyclic aromatic carcinogens. B. E. Hingerty, S. Boyde 10:30--Break 10:45--132. Catalytic DNA: theory and computations. G. R. Pack, G. Lamm 11:15--133. Ab initio quantum mechanical and UV photoelectron evaluation of nucleotide ionization potentials in water, counterion enviroments: pi polarization effecs on DNA alkylation by carcinogenic methylating agents. P. R. LeBreton 11:45--134. Energy surfaces on the ethenyl radical. M. Krauss WEDNESDAYAFTERNOON Section A Semi-EmpiricalMethods: Is There a Future? A. Holder, &litalPresiding&rital 1:30--IntroductoryRemarks 1:35--135. Calculating the electronic spectra of large molecular systems. M. C. Zerner 2:05--136. NDDO semi-empirical approximation coupled with Green's function technique. D. Danovich 2:35--137. Semi-empirical molecular orbital theory in carcinogenesis. G. P. Ford 3:05--Break 3:20--138. Solvation effects on organic structure and reactivity - semi-empirical calculations with the SMx solvation models. S. E. Barrows, C. C. Chambers, D. J. Giesen, C. J. Cramer, D. G. Truhlar 3:50--139. The future of molecular modeling: competitive with experiment? D. S. Dudis, A. T. Yeates 4:20--140. Semi-empirical calculation of the electronic structure of proteins. J. J. P. Stewart Section B MolecularModeling Applications to Environmental Problems G. R. Pack, &litalPresiding&rital 1:30--141. Structures and enthalpies of fluorohydrocarbons. W. C. Herndon 2:00--142. Modeling the cytochrome P450 mediated metabolism of chlorinated volatile organic compounds. C. L. Waller, M. V. Evans, J. D. McKinney 2:30--143. Computationally identified reactive intermediates of S-(2,2-dihalo-1,1-difluoroethyl)-L-cysteine conjugates. J-Y. Shim, A. M. Richard 3:00--144. A model for predicting estrogenic activity. R. Purdy 3:30--Break 3:45--145. Ab initio model of slicylate adsorbed onto AL2O3 and illite clay. J. D. Kubicki, M. J. Itoh, S. E. Apitz 4:15--146. Modeling biodegradation from multivariate statsitical tools. J. Devillers 4:45--147. A knowledge rule based expert system for assessing carcinogenic potential of chemcials. Y-T. Woo, D. Y. Lai, J. C. Arcos, M. F. Argus THURSDAYMORNING Section A Semi-EmpiricalMethods: Is There a Future? A. J. Holder, &litalPresiding&rital 8:30--IntroductoryRemarks 8:35--148. Use of semi-empirical methods to predict the pKa's of phenols and anilines: structures, statistics and solvation. Y. C. Martin, J. Wu, J. F. Curley, K. H. Kim 9:05--149. Semi-empirical calculations of O-H N-H and C-H hydrogen bonding interactions. A comparison with high quality ab initio calculations. J. J. Dannenberg 9:35--150. Theory and experiment in the study of intramolecular O-H''''Pi hydrogen bonding. E. F. Healy, J. D. Lewis 10:05--151. Visualization techniques for locating transition states using semiempirical methods. G. D. Purvis III 10:35--Break 10:50--152. Recent numerical improvements in semi-empirical methods. D. A. Liotard 11:20--153. Use of semi-emipirical quantum chemical molecualr descriptors in QSAR/QSPR. M. Karelson 11:50--154. The use of semi-empirical QM methods in expert systems. G. Klopman Section B GeneralOral G. R. Famini, &litalOrganizer&rital D. Cronce, &litalPresiding&rital 9:00--155. Studies on the P-N bond. W. E. White 9:30--156. Variable Selection of topological indices for QSAR using genetic algorithms. S. J. Cho, W. Andrews, A. Tropsha 10:00--157. A theoretical of CO and NO interaction with Cu sites in ZSM-5: Electronic structure and vibrational spectra. R. Ramprasad, K. C. Haas, W. F. Schneider, J. B. Adams 10:30--158. The estimation/prediction of some properties of explosive's stability with the QSPR approach. S. Peshkova, M. Kumskov THURSDAYAFTERNOON Section A Semi-EmpiricalMethods: Is There a Future? A. J. Holder, &litalPresiding&rital 2:00--IntroductoryRemarks 2:15--159. Computational enzymology: chemically accurate models for molecular recognition and catalysis. P. A. Bash 2:35--160. Electron correlation in small clusters: full CI for model hamiltonians. A. E. Roos, J. A. Pople, M. A. Ratner 2:55--161. The applicability of semi-empirical methods towards the calculations of non-linear optical properties. W. A. Parkinson 3:15--162. Semi-empirical study of small water clusters: low energy fused cubic structures for (H2O)n, n=8,12,16. P. L. M. Plummer 3:35--Break 3:50--163. AM1 studies of the reaction mechnaism for alkyl transfer from boron to zinc. D. A. Smith, C. W. Ulmer, S. Darling 4:10--164. The ab initio basis of pi electron theory: highly accurate pi hamiltonians for protonated schiff bases. C. H. Martin 4:30--165. Semi-empirical vs. density functional or ab initio QM/MM methods. P. Lyne, M. Karplus Section B GeneralOral W. E. White, &litalPresiding&rital 2:00--166. Small Angle XRay scattering from oriented single particle systems. B. P. Grady, B. C. McAlister 2:30--167. Ammonium ion interactions in receptor modeling. P-O. Norrby, T. Liljefors 3:00--168. About the aromaticity of dehydro[8]annulenes. A theoretical study. R. Salcedo, L. E. Sansores -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: owner-chemistry@ccl.net -- Original Sender From: Address: grfamini@cbdcom.apgea.army.mil CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html ================================================================== 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 chemistry-request@www.ccl.net Fri Dec 8 08:50:00 EST 1995 From: P.Hindmarch@bristol.ac.uk (Peter Hindmarch) Message-Id: <199512081325.NAA21645@zeus.bris.ac.uk> Subject: 96.03.25 Experimental Design Course To: chemed-l@uwf.cc.uwf.edu, chemistry@ccl.net, ics-l@umdd.umd.edu Date: Fri, 8 Dec 1995 13:25:56 +0000 (GMT) Course on Experimental Design School of Chemistry University of Bristol Bristol, UK 25-27 March 1996 Bristol Chemometrics announces a two-and-a-half day course on Experimental Design. Programme --------- The course is aimed at practising scientists who are interested in how experimental design can help in their work, but are not familiar with the wide battery of methods and applications possible. This will not be an advanced course, but be application oriented. The course will cover several topics. Each topic will be organized as a session of approximately one-and-a-half hours in duration, consisting of (a) a lecture, and (b) one or more case studies and / or software demonstration. Software used to demonstrate experimental design will include the spreadsheet Excel and an English language version of the experimental design pacakge NEMROD (authors: R Phan-Tan-Luu and D Mathieu). Three main aspects include screening, optimisation and quantitative modelling. Detailed aspects are as follows. Factorial designs Partial factorial and Plackett-Burman designs ANOVA Simplex and steepest ascent Central composite, face centred cube and star designs D-optimal designs - choice of optimal subset of experiments Mixture designs How confidence in regression models relates to design Design for univariate calibration Design for multivariate calibration Multicriteria optimisation. A wide variety of examples, including analytical chemistry, mixture formulation, synthesis, pharmaceutical chemistry and quality control will be described. Speakers --------- Richard Brereton, Univeristy of Bristol Giuliana Drava, University of Genova. Registration Fee ---------------- The registration fee of #250 includes full documentation of all presentations, all lunches and evening meals, coffee and tea. Accommodation is not included, and accommodation lists can be sent on request. A limited number of concessionary places are available for bona fide students (letter from supervisor required) at a reduced fee of #150. This includes documentation, meals and refreshments but excludes accommodation. Further Details --------------- See WWW page at http://zeus.bris.ac.uk/~chph/brischem.html Email c.l.hutcheon@bris.ac.uk Contact Caroline Hutcheon School of Chemistry University of Bristol Cantock's Close BRISTOL BS8 1TS UK Tel +44 (0)117 928 9000 ext 4421 Fax +44 (0)117 924 1295 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Mon Oct 2 07:49:00 EDT 1995 Message-ID: <9510020732.AA16976@cas.org> Date: Mon, 2 Oct 1995 07:32:07 EDT From: Wendy Warr Subject: 95.04.14 Phytochem diversity meeting, Sussex Comments: To: chemind-l@derwent.co.uk, isisforum-l@mdli.com To: Multiple recipients of list MOL-DIVERSITY PHYTOCHEMICAL DIVERSITY: A SOURCE OF NEW INDUSTRIAL PRODUCTS April 15-17, 1996; University of Sussex, Brighton, UK organised by RSC Industrial Division Biotechnology Group This international meeting will encompass the special considerations involved in obtaining novel fine chemicals from plants which have potential industrial use e.g., medicinal agrochemical and cosmetic. Contact Mrs. ES Wellingham +44 (0)1275 853311 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Tue Oct 10 17:03:11 1995 Date: Tue, 10 Oct 1995 13:09:01 -0700 From: Kathy Robins Subject: 96.04.03 West Coast Theor. Chem. Conf. To: chemistry@ccl.net ***************************************************** * * * West Coast Theoretical Chemistry Conference * * April 3-5, 1996 * * First Announcement * * * * Invited Speakers: * * * * Prof. Bernhard Schlegel - Wayne State Univ. * * Prof. Barbara Garrison - Penn. State Univ. * * Prof. Carl Lineberger - University of Colorado * * Prof. Dennis Salahub - University of Montreal * * * * * ***************************************************** The 17th annual West Coast Theoretical Chemistry Conference will be held at the University of Nevada, Las Vegas on Wednesday, Thursday, and Friday, April 3-5, 1996. The conference will end at noon on Friday. If you would like to be added to the mailing list, please send an e-mail message to kathy@einstein.lv-chem.nevada.edu. Complete registration materials will be sent via U.S. Mail in early December. Current information on the conference can be obtained on the www at: http://www.nevada.edu:80/home/1/robinsk/html/. Kathleen Robins Assistant Professor Chemistry Department, UNLV [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Oct 25 21:29:00 EDT 1995 Date: Wed, 25 Oct 1995 18:00:35 -0700 From: david@iris35.biosym.com (David Rigby) To: chemistry@ccl.net Subject: 96.04.08 Mater.Sci.Symp. 4-day Modeling Symposium Reminder Next year's spring MRS meeting will feature a 4-day symposium focusing on the current state-of-the-art in computational modeling of ceramics, metals and polymers (and any combinations of the above!). The meeting will be held in the San Francisco Marriott from April 8-12. All abstracts should be submitted to the MRS using either email, mail, fax, or the WWW by November 1. To request templates and/or submit abstracts contact the MRS by either of the following routes: email: s96@abstracts.mrs.org www: Direct submission via the web, see http://www.mrs.org (URL for meeting page is http://dns.mrs.org/meetings/spring96/CFPFB.S96.html) Mail: Send the completed abstract template from the July mailing of the MRS 1996 Spring Meeting Call For Papers booklet to: Abstract Enclosed Materials Research Society 9800 McKnight Road Pittsburgh, PA 15237 Fax: Fax the completed abstract template from the July mailing of the MRS 1996 Spring Meeting Call For Papers booklet to: (412) 367-4373 Questions regarding the actual program can be directed to organizers G. Ceder (Ceramics and Metals) and D. Rigby or B. Eichinger (Polymers). We look forward to receiving your abstract and to seeing you in San Francisco! With Best Wishes The "Symposium W" organizers. ------------------------------------------------------------------------------ SYMPOSIUM W: COMPUTATIONAL MATERIALS SCIENCE - STRUCTURAL, MECHANICAL AND TRANSPORT PROPERTIES Modeling the behavior of advanced materials systems, containing ceramics, metals and polymers, frequently requires the use of computational techniques spanning a vast range of length and time scales. Moreover, there is increasing interest in using properties calculated for a system at short length scales as input to calculations performed at longer length scales. This symposium will aim to provide a forum for researchers whose work involves ceramics, metals, or polymers to discuss the many facets of materials property modeling. The symposium is organized into four major sessions, focusing on electronic structure and energy methods, atomistic modeling, mesoscopic systems, and continuum methods. Contributions describing newly-developed simulation algorithms and methodologies are welcomed, in addition to papers dealing with applications to systems of technological interest. Papers focusing on the following areas are encouraged: - Use of quantum methods for developing atomistic forcefield parameters - Use of quantum methods for direct structure prediction - Approaches suitable for quantum and atomistic modeling of systems comprising combinations of inorganic, metallic and organic components (e.g. embedded atom methods, unified forcefields) - Atomistic simulation methods for investigation of - Mechanical Properties (elastic constants, yielding, creep, fracture, dislocations) - First principles prediction of phase stability in solids - Liquid-liquid phase separation - Systems containing interfaces (composites, coatings) - Transport phenomena (diffusion, shear viscosity, thermal conductivity) - Coarse-grained methods (e.g. integral equation theories) - General methods available for simulation of mesoscopic systems (colloidal behavior/flow of suspensions). - Modeling of microstructural evolution - Properties of anisotropic materials; aggregate models - Prediction of residual stress, strain and cracking, interfacial fracture toughness Potential contributors' attention is drawn to two related symposia - symposium S "Aqueous Chemistry and Geochemistry of Oxides, Oxyhydroxides and Related Materials", and symposium Y "Non-Classical Structure-Controlled Macromolecules (dendrimers)". Partial list of invited speakers: D. Pettifor (Oxford, UK), D. Vanderbilt (Rutgers), C. Van de Walle (Xerox), R. Jaffe (NASA), B. Burton (NIST), S. Foiles (Sandia National Laboratories), D. Srolovitz (Michigan), U. Suter (ETH, Zurich), C. Wolverton (NREL), A. Balazs (Pittsburgh), E. Nauman (RPI), H. Frost (Dartmouth), R. Phillips (Brown Univ.), I. Ward (Leeds, UK). Symposium Organizers Gerbrand Ceder Room 130-5041 Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge, MA 02139 Phone: (617) 253-1581 Fax: (617) 252-1020 email: gerd@lanai.mit.edu James R. Chelikowsky Department of Chemical Engineering University of Minnesota 421 Washington Avenue SE Minneapolis, MN 55455 Phone: (612) 625-4837 Fax: (612) 626-7246 email: jrc@msi.umn.edu Bruce E. Eichinger Biosym Technologies, Inc. 9685 Scranton Road San Diego, CA 92121 Phone: (619) 546-5540 Fax: (619) 458-0136 email: bruce@biosym.com Kim F. Ferris K2-44 Pacific Northwest Laboratory P.O. Box 999 Richland, WA 99352 Phone: (509) 375-3754 Fax: (509) 375-2186 email: kim@darter.pnl.gov David Rigby Biosym Technologies, Inc. 9685 Scranton Road San Diego, CA 92121 Phone: (619) 546-5596 Fax: (619) 458-0136 email:david@biosym.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Thu Jan 18 16:45 EST 1996 Date: Thu, 18 Jan 96 15:19:09 -0600 From: vandyke@nova.tripos.com (Chris Van Dyke) Message-Id: <9601182119.AA29203@nova.tripos> To: CHEMISTRY@ccl.net Subject: 96.04.10 Sybyl Programming Language Course Tripos, Inc. cordially invites you to attend a special SPL (SYBYL Programming Language) Training Course and Conference to be held in Boston, MA on April 10-11, 1996. Wed. April 10: SPL Training Course - A one day introduction to writing scripts with SPL Thurs. April 11: SPL Conference - Scientists from around the country will demonstrate their own applications of SPL. Attendees will receive copies of all scripts presented during the session. Advance registration is required for each session. For more information, please call Marthellen Cain at (314) 647-1099, or by E-mail at mcain@tripos.com. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Wed Jan 3 14:45:00 EST 1996 From: "Marcela Madrid" Date: Wed, 3 Jan 1996 14:22:52 -0500 To: amber@cgl.ucsf.EDU Subject: 96.05.06 Supercomputing Techniques for Biomedical Researchers Biomedical Workshops typically consist of theoretical lectures taught by leaders in the respective scientific discipline, and extensive hands-on computer sessions. During the computer sessions, participants are able to work on the examples provided or on their own experimental data. Attendance is limited to 20 participants to allow one-on-one instruction and encourage scientific interactions and discussions. Application deadlines are six weeks prior to the workshop. Researchers nationwide are invited to apply. The following four workshops will be offered during 1996. For additional information on Biomedical Workshops, please refer to the online material at URL http://www.psc.edu/biomed/workshops.html Supercomputing Techniques for Biomedical Researchers; May 6-10, 1996. The purpose of this workshop is to introduce attendees to the concepts of supercomputing. The main goal is to provide researchers a firm basis from which to analyze their applications for implementation in a supercomputing environment. After a brief introduction to PSC's supercomputing environment, including the architectures of the CRAY C90 and T3E, various vector and massively parallel programming models, their differences and similarities, their strengths and weaknesses will be discussed. Message passing, performance monitoring, optimization techniques, and heterogeneous supercomputing will be introduced with emphasis on practical considerations. Specific real-world biomedical supercomputing applications will be presented to illustrate these concepts. Finally, a panel discussion will attempt to address researchers' individual application questions. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Tue Dec 5 04:46:00 EST 1995 Message-Id: <9512050929.AA02923@omega.univ-lille1.fr> Date: Tue, 05 Dec 1995 10:32:17 +0100 To: chemistry@www.ccl.net From: vergoten@POP.univ-lille1.fr (Gerard Vergoten) Subject: 96.05.27 NATO-ASI on Biomolecular structure and dynamics "NATO Advanced Study Institute" "BIOMOLECULAR STRUCTURE AND DYNAMICS: RECENT EXPERIMENTAL AND THEORICAL ADVANCES" ASI LOUTRAKI, Greece May 27-June 6,1996 Contact: Professor G. VERGOTEN Address: Universit=E9 des Sciences et Technologies de Lille CRESIMM ( U 279 INSERM ) UFR de Chimie B=E2t C8 - 1er =E9tage 59655 VILLENEUVE D'ASCQ FRANCE FAX : (33) 20 33 72 79 E mail : vergoten@pop.univ-lille1.fr Designated Publisher: KLUWER [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From eising@igc.phys.chem.ethz.ch Wed Jan 10 07:48:00 EST 1996 Date: Wed, 10 Jan 1996 07:11:50 -0500 Message-Id: To: jeanne@tc.cornell.edu From: jeanne@tc.cornell.edu (Jeanne C. Butler) Subject: 96.06.02 SuperComputers for Undergraduates REGISTRATION DEADLINE: FEBRUARY 28, 1996 --------------------------------------------------------- SUPERCOMPUTING PROGRAM FOR UNDERGRADUATE RESEARCH 1996 (SPUR ) June 2 - August 3, 1996 ****************************** ABOUT SPUR ****************************** This program offers undergraduate students the opportunity to pursue a computational science research project while developing skills in the use of high performance computing technologies. Students apply to work on a specific research project under the guidance of a faculty or staff member at Cornell University. The proposed projects explore current research problems in areas such as acoustics, chemistry, social dynamics, earthquake modeling, pollution remediation, and fractals. Several of the projects include a strong visualization component. Successful applicants will attend a nine-week training and research program at Cornell University and will pursue the research projects using the high performance computing resources of the Cornell Theory Center. Students will receive a $2,000 stipend, travel allowance, room (shared dorm room), and partial board (dinner allowance at campus dining facilities). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Jan 12 18:41 EST 1996 Date: Fri, 12 Jan 1996 14:53:14 -0800 Sender: From: GUENTER GRETHE Subject: 96.06.02 IV Int. Conf. on Chemical Structures PROVISIONAL PROGRAM AND REGISTRATION FORM 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. 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 Universite' de Gene've Switzerland 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 consists of five plenary sessions that include papers listed below. In addition there will be a new-product review session for commercial presentations, an extended poster session, and an exhibition featuring both commercially available software and services and also software from research projects. There will be ample time for informal discussions. 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. Provisional Program ------------------- The keynote address on Sunday will be delivered by Prof. Dr. Juergen Brickmann, TH Darmstadt, Germany. Following is a list of papers that will be presented in the plenary sessions, additional papers might be selected by the Technical Program Committee. Over thirty posters will be presented in poster sessions Session A - Diversity Analysis ------------------------------ W. Douglas Hounshell, MDL Information Systems, Inc., "Algorithmic Classification of Structures by Functional Groups and Ring Systems". Robert D. Brown, Abbott Laboratories, "Investigating Molecular Diversity. Evaluating Descriptors and Clustering Methods". Peter Willett, University of Sheffield, "New Techniques for Dissimilarity-Based Compound Selection". Andrew Rusinko III, Glaxo Wellcome Inc., "Novel Uses of Graph Eigenvalues: Application to Database Mining and Combinatorial Chemistry". Daniel Domine, CTIS, "Optimal Test Series Design in Structure-Activity Relationship Studies". Johann Gasteiger, Universitaet Erlangen-Nuernberg, "Chemical Structures Are Three-Dimensional: The 3D-MoRSE Code". Session B - Combinatorial Chemistry ----------------------------------- Wendy A. Warr, Wendy Warr & Associates, "An Overview of Information Management Problems in Combinatorial Chemistry and an Evaluation of Some Solutions". Dieter Poppinger, Ciba Ltd., "CICLOPS - The Ciba Chemical Library Optimization System". Mark G. Bures, Abbott Laboratories, "Investigating Molecular Diversity of Combinatorial Libraries". Geoff M. Downs, Barnard Chemical Information Ltd., "Techniques for Generating Descriptive Fingerprints in Combinatorial Libraries". Session C - General Papers -------------------------- Pierre Benichou, Questel-Orbit, "Handling Genericity in Chemical Structures Using the Markush Darc Software". Jun Xu, Bio-Rad Laboratories, "GMA: A Generic Match Algorithm for Structural Homomorphism, Isomorphism, Maximal Common Sub-structure Match and Its Applications". Markus Wagener, Universitaet Erlangen-Nuernberg, "Determination of Maximum Common Three-Dimensional Substructures Using a Genetic Algorithm". Session D - 3D-Structure Handling --------------------------------- John H. van Drie, Upjohn Laboratories, "The Selectivity Principle and Its Use in Developing Queries for 3D Database Searching". Peter Willett, University of Sheffield, "Similarity Searching in Databases of 3-D Structures Using Molecular Field Information". Mathew A. Hahn, Biosym/Molecular Simulations, "Three-Dimensional Shape- Based Searching of Conformationally Flexible Compounds". Zsolt Zsoldos, University of Leeds, "Fast Ligand Docking from an Infinite 3D Database". Johanna M. Jansen, Uppsala University, "Drug Design Using the Minireceptor Concept". Session E - Reaction and Synthesis Planning ------------------------------------------- Engelbert Zass, ETH Zuerich, "Beilstein CrossFire Plus Reactions - A New Reaction Database in Comparison". Paul E. Blower, Chemical Abstracts Service, "Finding Reactions in a Large Database". Martin A. Ott, CAOS/CAMM Center, "Long-Range Strategies in the LHASA Program: The Quinone Diels Alder Transform". Rainer Moll, CASAF Gesellschaft fuer Computerchemie mbH, "Reaction Databases and Synthesis Planning: Combined Application and Synergistic Effects". Guido Sello, Universita' di Milano, "Organic Synthesis Planning: Some Hints from Similarity". For Information 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:31 412 661 882 Fax:31 412 662 539 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 For information about the exhibition contact: Mr. Harry Collier Infonortics Limited Tel.: 44 1249 814584 Fax.: 44 1249 813656 e-mail: 100142.2211@compuserve.com Registration ------------ Name (Dr/Mr/Mrs/Miss/Ms) ______________________________________ Organization___________________________________________________ Address________________________________________________________ ________________________________________________________ Tel.:___________________________Fax:___________________________ e-mail address:________________________________________________ Conference Fee (includes registration, proceedings, all meals, excursion, conference dinner) ---- Dfl. 1020 Dfl.______ Companion Fees (includes breakfasts, dinners, excursion, conference dinner) ---- Dfl. 500/per person Dfl.______ Name of Companion(s)__________________________________ ___________________________________ Room Fees (for four nights - Sunday through Thursday) Standard: single / with companion ---- Dfl. 360 / 660 Dfl._______ Large: single / with companion ---- Dfl. 560 / 980 Dfl._______ Extra nights accomodations are available at timely request from the local organizing committee but will have to be paid directly to the Conference Center on departure. Discounts Advance registration prior to March 1, 1996 (- Dfl. 100) Dfl._______ Advance student registration prior to March 1, 1996 (- Dfl.500) Dfl._______ Total Dfl._______ You will be invoiced for the amount due or you can fill in the credit card details below __American Express __VISA __MasterCard/Eurocard Your name as it appears on the card_____________________________________ Card Number_____________________________ Expiration Date______________ Signature___________________________________ Date___________________ Fax number for registrations : (+31) 412 662 539 --- Dr. Vincent J. van ---------------------------- Geerestein Bursaries --------- A limited number of bursaries are available for attending the conference. Student bursaries: The Chemical Structure Association Trust is offering bursaries to cover the conference and accomodation fees for up to three students Open bursaries: Up to L1000 will be awarded to assist attendees unable to meet their own conference expenses. These bursaries, also to be awarded by the Chemical Structure Association Trust, result from generous sponsorship by the ZENECA Group. All bursaries will be allocated on merit, and applications for a bursary should be made, together with a supporting reference, before 1st March 1996, to: Janet Ash, Secretary of Chemical Structure Association Trust Herengracht 14E 1015BK Amsterdam The Netherlands Tel/Fax: (+31) 20 6269610 e-mail: ash@euronet.nl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 19:19:00 EDT 1995 Date: Wed, 06 Sep 1995 16:04:04 -0800 (PST) From: GUENTER GRETHE Subject: 96.06.02 4th Int. Conf. Chem. Structures 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 chemistry-request@www.ccl.net Tue Jan 16 18:37:00 EST 1996 Date: Tue, 16 Jan 96 15:44 +0200 Message-id: <16010096154407@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, CAChe@pacificu.edu, Subject: CCL:WATOC96 The following is taken from the brochure for WATOC '96. Those who wish to receive the brochure should write to watoc96@vms.huji.ac.il ASAP. The registration forms may be filled also on the WATOC server- URL http://www.ch.ic.ac.uk/watoc_israel.html (starting approx. January 16) You may also print the appropriate forms from this text, complete them and mail to the Secretariat. The registration form is at about the middle of the following brochure (~line 500), after "transportation to Jerusalem" and before "complimentary congress tours" ---------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7 - 12, 1996 CALL FOR PAPERS AND REGISTRATION BROCHURE DEADLINE FOR THE SUBMISSION OF ABSTRACTS: APRIL 15, 1996 --------------------------------------------------------- INTERNATIONAL SCIENTIFIC COMMITTEE M. Berman, Israel C. Cohen, Switzerland P. Gund, USA P. Hiberty, France J. Michl, USA V. Minkin, Russia E. Osawa, Japan L. Radom, Australia H.F. Schaefer III, USA P.v.R. Schleyer, Germany H. Weinstein, USA NATIONAL ORGANIZING COMMITTEE Y. Apeloig, Technion - Israel Institute of Technology, Haifa Chairman of Program Committee D. Arad, Tel Aviv University D. Gibson, The Hebrew University of Jerusalem A. Goldblum, The Hebrew University of Jerusalem S. Hoz, Bar-Ilan University, Ramat Gan D. Kost, Ben-Gurion University of the Negev, Beer-Sheva S. Lifson, The Weizmann Institute of Science, Rehovot S. Shaik, The Hebrew University of Jerusalem CONGRESS CHAIRMAN Prof. A. Goldblum Dept. of Pharmaceutical Chemistry, School of Pharmacy The Hebrew University of Jerusalem Jerusalem, Israel 91120 Tel: 972 2 758701; Fax: 972 2 410740 E-mail: amiram@vms.huji.ac.il CONGRESS ORGANIZERS AND SECRETARIAT Kenes Organizers of Congresses and Tour Operators Ltd. P.O. Box 50006, Tel Aviv 61500, Israel Tel: 972 3 5140000; Fax: 972 3 5175674 / 5140077 E-mail: watoc@kenes.ccmail.compuserve.com E-mail for Compuserve users: ccmail:watoc@kenes ---------------------------------------------------------------------- LETTER TO PARTICIPANTS Dear Colleague, On behalf of the Local Organizing Committee we take great pleasure in inviting you to join us in Jerusalem in July 1996 for the 4th Congress of the World Association of Theoretically Oriented Chemists. The purpose of the Congress is to bring together scientists interested in the development of various theoretical and computational methods, including molecular modeling, and their application to organic, inorganic, organometallic, biochemical, and biomedical problems. The WATOC Congress also aims to attract experimentalists who may wish to employ computational methods in their research. We and our colleagues in the National Organizing Committee are proud to host this important international meeting, to take place in the unique setting of Jerusalem, spiritual center of the three monotheistic religions. The city has a remarkable blend of the ancient - with its numerous holy and historical sites, and the modern - the beauty and convenience of a new city with the best tourist facilities. Jerusalem offers unforgettable views and visits to world-famous sites: the Western Wall, the Dome of the Rock, the Church of the Holy Sepulchre and Via Dolorosa, as well as many more. This year Jerusalem celebrates its 3000th anniversary which is marked by many special events. We hope that you will join us and take the opportunity to participate in the exciting scientific program, as well as to travel throughout this unique land. A specially-arranged program of tours will enable you to visit archaeological and holy sites throughout Israel, including Christian sites in the Galilee, as well as neighboring Egypt and Jordan. A visit to the Red Sea resort of Eilat offers remarkable coral reefs, water-sports and relaxation and a visit to the Dead Sea (the lowest spot on earth) and Masada is a unique experience. We look forward to welcoming you to a stimulating meeting and wish you an enjoyable stay in Jerusalem and in Israel. Yitzhak Apeloig Amiram Goldblum Chairman of Program Committee Congress Chairman --------------------------------------------------------------------- PRELIMINARY TIMETABLE SUNDAY, JULY 7, 1996 Afternoon: Registration and distribution of Congress material General WATOC Meeting Evening: Informal Welcome Reception MONDAY, JULY 8, 1996 Morning: Opening Ceremony and Award of WATOC Prizes All day: Congress Sessions Evening: Poster Session TUESDAY, JULY 9, 1996 Morning and afternoon: Congress Sessions Late Afternoon and Evening: Tour of Jerusalem and Visit to the Israel Museum WEDNESDAY, JULY 10, 1996 Morning: Congress Sessions Afternoon: Tour of Jerusalem Evening: Poster Session THURSDAY, JULY 11, 1996 All day: Congress Sessions Evening: Banquet (optional) FRIDAY, JULY 12, 1995 Morning: Congress Sessions and Closing Ceremony Afternoon: Optional Post-Congress Tours ------------------------------------------------------------------------ CONGRESS TOPICS Research on all aspects of computational chemistry is appropriate for presentation at the Congress. The Program will consist of Plenary Lectures, Invited Talks, Oral Presentations and Poster Sessions (including an electronic Poster Session). Congress Sessions will be roughly divided according to the three main topics below: * DEVELOPMENT OF THEORETICAL METHODS: AB INITIO, SEMIEMPIRICAL, FORCE FIELDS, DENSITY FUNCTIONAL, PSEUDOPOTENTIALS, VALENCE-BOND, ELECTRON CORRELATION, PERTURBATION THEORY, ETC. * APPLICATIONS IN ORGANIC, INORGANIC, AND ORGANOMETALLIC CHEMISTRY: ELECTRONIC STRUCTURE, REACTION MECHANISMS, CATALYSIS, SOLVENT EFFECTS, PHYSICO-CHEMICAL MEASUREMENTS (NMR, IR, UV, ETC.), MOLECULAR PROPERTIES, FRONTIER ORBITALS, CONFORMATIONAL ANALYSIS, THERMODYNAMICS AND KINETICS, ETC. * BIOCHEMICAL/BIOMEDICINAL THEORY AND APPLICATIONS: PROTEIN STRUCTURE/FUNCTION, ENZYME ACTIVITY AND MECHANISMS, NUCLEIC ACIDS, MEMBRANES, RECEPTOR STRUCTURE/FUNCTION, PROTEIN- DNA INTERACTIONS, CARBOHYDRATES, MOLECULAR DYNAMICS, MONTE- CARLO, QUANTUM MECHANICAL/MOLECULAR MECHANICS CALCULATIONS, SOLVATION, DRUG DESIGN, ETC. PLENARY LECTURERS 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 H. Weinstein INVITED SPEAKERS J. Almlof D. Avnir T. Bally M.V. Basilevsky M. Berman F. Bernardi J. Bertran J. Brickmann W.T. Borden C. Cohen T. Clark I.G. Czismadia D.S. Dudis R. Elber G. Frenking J. Gauss J. Gerrat P.M.W. Gill R. Grev W.J. Hehre P.C. Hiberty S. Hoz A. Itai U. Kaldor M. Karni W. Koch D. Kost P. Lam R. Lavery G.H. Loew J.P. Malrieu K. Merz V. Minkin K. Muller S. Nagase E. Osawa S.D. Peyerimhoff A. Pross P. Pyykko L. Radom G. Richards H. Rzepa A. Sali J. Sauer H.F. Schaefer III H.B. Schlegel P.v.R. Schleyer B. Schoichet P. Schwerdtfeger G. Scuseria J. Skolnick R. Sustmann A. Warshel ------------------------------------------------------------- GENERAL INFORMATION An internet site for the Congress is at URL: http://www.ch.ic.ac.uk/watoc_israel.html. Please examine it regularly for updates. VENUE The Holiday Inn Crowne Plaza, Jerusalem 91130, Israel Tel: 972 2 6588888; Fax: 972 2 6514555. DATES Sunday, July 7 - Friday, July 12, 1996. LANGUAGE The official language of the Congress is English. REGISTRATION FEES until April 15, 1996 after April 16, 1996 Participant US$400 US$450 WATOC Member US$370 US$420 Student US$100 US$120 Accompanying Person US$150 US$150 Fees for PARTICIPANTS and STUDENTS include: participation in scientific sessions, Congress program and book of abstracts, invitations to the Congress tours and social events (excluding the Banquet on Thursday, July 11). Fees for ACCOMPANYING PERSONS include: two half-day tours and invitations to the Congress tours (two afternoons) and social events (excluding the Banquet on Thursday, July 11). You may register for the Congress using the enclosed form, or with the appropriate form on the WATOC Internet server. CANCELLATION POLICY Refund of registration fees will be made as follows: Airmail post-marked* before May 15, 1996 - full refund less US$40 (for handling expenses). Airmail post-marked* after May 15 until June 7 - 75% refund. Airmail post-marked* after June 8 - 50% refund. * or faxed, or electronically mailed VISAS Visas are guaranteed to all bona fide scientists. A visa to Israel is not necessary for participants from most countries (e.g., USA, Western Europe), but we suggest that you consult your travel agent. For participants from countries without diplomatic relations with Israel, please write directly to the Secretariat no later than TWO MONTHS prior to the Congress giving the following details: full name, date and place of birth, passport number and date and place of issue and expiry date, flight details (arrival date and flight number). The Secretariat will arrange for a visa to await you at Ben-Gurion Internatioanl Airport. LETTER OF INVITATION On request the Secretariat of the Congress will be happy to send a personal invitation to participate. It should be understood that such an invitation is only meant to help participants to raise travel funds or obtain a visa. It is not a commitment on the part of the organizers to provide any financial support. CALL FOR PAPERS The Scientific Committee welcomes scientific contributions dealing with any of the Congress main or related topics. Participants who wish to present papers are requested to submit an abstract to the Secretariat no later than April 15, 1996. Submittal of more than one abstract is wellcome. Abstracts submitted after this date may be scheduled for poster presentation, but their inclusion in the Abstract Book cannot be guaranteed. Scheduling and publication in the Congress publications is dependent on the payment of Registration Fees. For guidelines regarding the preparation of Abstracts please see the appropriate page. WATOC ELECTRONIC POSTERS An electronic poster session will be part of WATOC '96 and will begin one month before the Congress. The Chairman of the poster session is Professor Henry Rzepa of Imperial College, London. Professor Rzepa maintains and updates the WATOC server, and all abstracts for the electronic posters should be submitted through the appropriate form on that server. The URL of the server is http://www.ch.ic.ac.uk/watoc For abstracts submission, the URL is http://www.ch.ic.ac.uk/watoc/abstracts/abstract-form.html Help for submitting an electronic poster may be found under http://www.ch.ic.ac.uk/watoc/posters.html All abstracts for the electronic poster session should be submitted not later than April 15, 1996. They will undergo regular refereeing before being mounted for the electronic Conference. Abstracts to the electronic conference that are submitted by non-registered participants will not appear in full form in the book of abstracts of WATOC '96. However, abstract titles, authors and URL addresses of the electronic posters will be included in the Congress Book of Abstracts. PROCEEDINGS All oral presentations will be published, following regular journal refereeing, in a special issue of the Journal of Molecular Structure (Theochem) which publishes regularly all the plenary and invited lectures of WATOC conferences. Please indicate on the registration form if you are interested in purchasing the Proceedings. The proposed price for participants is DFl. 175,- (approx. US$120). SCHOLARSHIPS A limited amount of funding may be available for young scientists. Applications should be made directly to the Chairman. CLIMATE The weather in Jerusalem in July is warm and dry during the day, and cooler at night. Rain in July is a miracle! Temperatures range between 27 C (81 F) during the day and 17 C (63 F) at night. CLOTHING Informal for all occasions. We suggest that you bring sunglasses, a hat, comfortable walking shoes and a swimsuit. A light jacket may be useful for the evening. OFFICIAL CARRIER El Al Israel Airlines is the official carrier for the Congress. ------------------------------------------------------------------------------ TRAVEL AND ACCOMMODATION KENES TOURS P.O. Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140014 Fax : 972 3 5140044 / 5175674 Kenes Tours is the official travel agent for the Fourth World Congress of Theoretically Oriented Chemists and will be offering specially reduced rates for accommodation and Congress Tours. Hotel space has been reserved by Kenes Tours at the following hotels: Per person in a Single Room double room one person DELUXE CLASS Holiday Inn Crowne Plaza* Regular Room US$ 91 US$166 Crowne Club Room** US$117 US$216 SUPERIOR CLASS Park Plaza Hotel US$ 46 US$ 86 TOURIST CLASS Jerusalem Gate US$ 45 US$ 84 Tirat Bat-Sheva US$ 41 US$ 76 * Congress venue ** Crowne Plaza Club rooms include access to the Executive Floor Lounge. All above hotels are located within walking distance of the Congress venue except the Tirat Bat-Sheva hotel which is located in the city center with a regular bus service to the Congress venue. Rates are per night, per person including a large Israeli buffet style breakfast and service charge. STUDENT DORMITORIES A limited number of rooms has been reserved at the Hebrew University student dormitories, approximately 4 km from the Congress venue. Regular bus service to the Congress venue is available. Prices are US$20 per person in a double room, US$25 per person in a single room. Prices do not include breakfast. Applications should be made to the Secretariat. YOUTH HOSTELS Prices are between US$18-US$28.00 per person, per night, including breakfast. For reservations, please write directly to: 1. Israel Youth Hostels Association Convention Center, 1 Shazar St., Jerusalem 91060, Israel. Tel: 972 2 6558400; Fax: 972 2 6558432 2. Beth Shemuel Hostel. 6 Shamah St., Beth Shemuel, Jerusalem 94101, Israel Tel: 972 2 203456; Fax: 972 2 203467 Regular bus service to the Congress venue is available. HOW TO BOOK In order to benefit from the special congress rates, kindly send the enclosed Accommodation Form with the required deposit (see below) by AIRMAIL at your earliest convenience. You may also reserve accommodation for the Congress using the appropriate form on the WATOC Internet server. Reservations will be confirmed on a 'first come first served' basis. PAYMENT Payment of services (less deposit) should be made at the Kenes Tours Hospitality Desk upon registration. Kenes Tours accepts Travelers' cheques and Eurocheques (in the currency of the issuing country), Visa, MasterCard, American Express and Diners Club credit cards. Payment in Israeli currency is subject to Value-Added Tax which is currently 17%. IMPORTANT NOTES * Participants requiring single rooms will be accommodated in double rooms for single occupancy, without additional charge. * Kenes Tours reserves the right to change the requested hotels to those of a similar grade or better. * Kenes Tours and their agents shall not be responsible for, and shall be exempt from, all liability in respect of any loss, damage, injury, accident, delay or inconvenience to any person, or his/her luggage or any other property, for any reason whatsoever, for any tourist services provided. * Personal travel and health insurance is highly recommended. * Official check-in time for hotels is 14:00 and check-out time is noon. CANCELLATION POLICY Up to May 15, 1996 - full refund less bank charges Up to July 1, 1996 - cancellation charge of $ 50.00 per room After July 1 - cancellation charge of one night accommodation at your selected hotel. AIRPORT ASSISTANCE All participants advising Kenes Tours of their flight details will be met by a Kenes representative and assisted inside the arrival hall at the Ben-Gurion terminal, upon arrival on Sunday, July 7, 1996. Transfers from the Airport to the Congress hotels can be arrranged on Sunday, July 7, 1996 or any other day at an additional cost of US$30.00 per person, on a car sharing basis. Please forward exact flight information at least three weeks prior to arrival if transfer is required. TRANSPORTATION TO JERUSALEM FROM BEN-GURION INTERNATIONAL AIRPORT For participants arriving at Ben-Gurion International Airport who have not booked their transfer in advance, the following transportation alternatives to Jerusalem are available: "Egged" buses leave the airport regularly for Jerusalem Central Bus Station, from 07.00 to 21.30. Buses run until 15.30 on Friday and service resumes at 18.15 on Saturday (payment in local currency, approximately US$5). "Nesher"(sherut) taxis leave the airport for Jerusalem hotels, 24 hours a day. Taxis are shared with other passengers and they leave only when all places are taken, and cost approximately US$15 per person (payment in local currency). Private taxis (24 hours a day). The fare is fixed and the price list is posted at the taxi station in the airport as well as with the drivers. The price is approximately US$50 per taxi (payment in foreign or local currency). -------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7-12, 1996 REGISTRATION FORM Please complete and return this form, together with your payment, to: Secretariat WATOC '96 P.O.Box 50006, Tel-Aviv 61500 Israel Tel: 972-3-5140000 or 972-3-5140014 Fax: 972-3-5175674 or 972-3-5140077 Identification -------------- -------------- Please complete this section accurately; the information you provide will allow us to correspond with you efficiently, and it will also be used for your delegate badge at the Congress. Participant (Please TYPE or PRINT IN BLOCK LETTERS) Surname______________________________________________________________________ Initials_____________________ First name __________________________________________________________________ Title [ ] Prof. [ ] Dr. [ ] Mr. [ ] Mrs. [ ] Ms. Department___________________________________________________________________ Institution _________________________________________________________________ Mailing Address [ ] Office [ ] Residence ------------------------------------------------- ------------------------------------------------- No.___________Street___________________________________Suite/Apt.____________ City____________________________State/Province_______________________________ Country_________________________Postal Code__________________________________ Telephone (office hours) Country/city/number_________________________________ Fax Country/city/number_________________________________ E-Mail Address_______________________________________________________________ Accompanying persons -------------------- -------------------- List only those individuals registering for the Accompanying Persons' Program: Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Registration Fees ----------------- ----------------- Please check the appropriate box/s Until April 15, 1996 After April 16, 1996 Participant [ ] US $400 [ ] US $ 450 WATOC Member [ ] US $370 [ ] US $ 420 Student [ ] US $100 [ ] US $ 120 Accompaning Person/s x____ [ ] US $150 [ ] US $ 150 Banquet [ ] US $ 50 [ ] US $ 50 Payment ------- ------- Please indicate amount enclosed and ensure that you send your fully completed registration form together with your payment: Total Fees: $_______________US Method of Payment ----------------- ----------------- Option 1: Credit Card - Payments will be charged in US $ [ ] Visa [ ] MasterCard [ ] Diners [ ] American Express Number_____________________________Expiry Date (month/year)___________________ Name as shown on card: Surname__________________________________First name___________________________ Signature________________________________Date (day/month/year)________________ For payment by Visa, please indicate home address if other than mailing No._____________Street_________________________________Suite/Apt._____________ City____________________________State/Province________________________________ Country_________________________Postal Code___________________________________ Option 2: Bank Transfer - with your name and address indicated on the reverse. If payment is made for more than one person or by a company - please make sure that all names are indicated and send fully completed regsitration forms together with a copy of the bank transfer. Please make drafts payable to: "WATOC '96" and send them to Bank Leumi Le'Israel, Gan Hair Branch, Tel Aviv, Israel, Account number 816-56027/73 Patam. Bank charges are the responsibility of the payee and should be paid in addition to the registration fees. Option 3: Cheque made payable to "WATOC '96" Enclosed cheque number__________________ Bank________________________________ _______________________________________________________________________________ Please include fully completed registration form Cancellation policy ------------------- ------------------- Refund of Registration fees will be made as follows: Post-marked* prior to May 15, 1996 - full refund less US$ 40 handling fee Post-marked from May 15 until June 7 - 75% refund Post-marked after June 8 - 50% refund * or faxed, or electronically mailed [ ] I am interested in ordering the Congress Proceedings (Dfl. 175 ~ US$ 120) DATE__________________ SIGNATURE________________________________________ ------------------------------------------------------------------------------ COMPLIMENTARY CONGRESS TOURS OF JERUSALEM All Congress participants and registered accompanying persons are invited to join the following half-day tours: TUESDAY, JULY 9, 1996 JERUSALEM LEGENDS BY NIGHT Begin your tour at Yemin Moshe, one of the first Jewish neighborhoods in Jerusalem outside the walls of the Old City. Wind through the alleyways of Nahalat Shiva and Ethiopia Street. Continue to the ultra-orthodox neighborhoods of Mea Shearim with a special stop at an all-night bakery. On to the street of the local Jewish open-air market of Mahane Yehuda and Ohel Moshe. Finish the tour with a scenic ride through the area of the Knesset (Israel's parliament) and a visit to the Israel Museum. WEDNESDAY, JULY 10, 1996 JERUSALEM THROUGH THE AGES Drive to the Haas Promenade for a breathtaking view of the ancient Jerusalem from the south, to understand its topography, and how it developed throughout the ages. Continue to Jaffa Gate, one of Jerusalem's gates from the Ottoman period. Walk through the Arab Bazaar to the rooftops of the Old City for an overview of the Christian, Jewish, Moslem and Armenian Quarters. From there on to the Jewish Quarter and visit the Broad Wall, part of Jerusalem's walls from the First Temple period. We also visit the Hurva Synagogue, the center of Jewish life in Jerusalem in the nineteenth century. Descend to the Western Wall for a brief stop and an overview of the Southern Wall excavations. Exit the Old City at the Dung Gate and drive back to the hotels. ACCOMPANYING PERSONS' TOURS Registered accompanying persons are invited to join the following two half-day tours: MONDAY, JULY 8, 1996 TEL MARESHA AND KIBBUTZ BET GUVRIN Depart the lobby of the Holiday Inn Crowne Plaza Hotel for a visit to the unforgettable city of Maresha, the ancestral home of King Herod. This rare opportunity beckons you to explore and excavate in one of the 5,000 man-made cave compelxes which contain frescoed tombs, underground oil presses and remains of impressive villas. Contine to Kibbutz Bet Guvrin, where a kibbutz member will explain their unique way of life. An opportunity to understand the contrasts between ancient and modern Israel. THURSDAY, JULY 9, 1996 IN THE FOOTSTEPS OF JESUS Walk the alleyways and see the exact sites that Jesus journeyed through during his final days in the Jerusalem of 2,000 years ago. The tour begins above David's Tomb in the Crusader Room of the Last Supper. >From this spot on Mount Zion we travel to the Mount of Olives and descend from this majestic spot via the many churches. We stop at the Garden of Gethsemane, where Jesus was betrayed and finish at the tranquil spot of Gordon's Calvary, the Garden Tomb. ---------------------------------------------------------------------------- PRE- AND POST-CONGRESS TOURS The following tours are being offered exclusively to Congress participants PRE-CONGRESS DAY TOURS A. SATURDAY, JULY 6, 1996 BETH SHEAN, NAZARETH, TIBERIAS including the Church of the Anunciation and Sea of Galilee Price per person: US$60.00 Includes entrance fees. B. SUNDAY, JULY 7, 1996 DEAD SEA AND MASADA Price per person: US$65.00 Includes entrance fees and visit to Ein Gedi Spa Pick-up and drop off for day tours will be from Congress Hotels C. WEDNESDAY, JULY 3 - SUNDAY, JULY 7, 1996 EGYPT TOUR - 4 NIGHTS/3 DAYS WEDNESDAY, JULY 3, 1996 Arrival Overnight: Deluxe hotel, Tel Aviv THURSDAY, JULY 4, 1996 Departure from Tel Aviv by Air Sinai flight to Cairo, arrival at approximately 12:00 hrs. Transfer to the Ramses Hilton hotel, Cairo for check in. Half day city tour of Cairo. Dinner and overnight: Ramses Hilton Hotel FRIDAY, JULY 5, 1996 Morning flight to Luxor for a full day tour of Luxor Evening return flight from Luxor to Cairo. Dinner and overnight: Ramses Hilton Hotel SATURDAY, JULY 6, 1996 Full day tour of the Pyramids Dinner and overnight: Ramses Hilton Hotel SUNDAY, JULY 7, 1996 Morning flight from Cairo to Tel Aviv Transfer from Ben Gurion International airport to Congress hotels in Jerusalem. Price: Per person in a double room: US$ 645 Single room : US$ 757 Price includes: One overnight including breakfast in a deluxe hotel in Tel Aviv Three overnights at the Ramses Hilton hotel, including breakfast and dinner Group transfers from Tel Aviv hotel to Ben-Gurion International airport Group transfer from Ben-Gurion International airport to Jerusalem Congress hotels Domestic round trip flight from Cairo to Luxor Airport transfer from and to the hotel in Cairo 2 and a half days of touring in an air-conditioned bus with the services of an English-speaking guide. Entrance fees as per itinerary, porterage Price does not include: Lunches International flight from Tel Aviv to Cairo and return - Current Air Fare is US$ 280.00 per person (for a round trip fare). Reservation can be made with your personal travel agent in your country or by Kenes Tours upon request. Participants wishing to arrive directly in Cairo on Wednesday, July 3 or Thursday, July 4, 1996 (instead of Tel Aviv) are kindly requested to advise Kenes Tours accordingly. POST-CONGRESS TOURS (TOURS D AND E CAN BE COMBINED) D. FRIDAY, JULY 12 - SUNDAY JULY 14, 1996 GALILEE TOUR - 2 NIGHTS FRIDAY, JULY 12, 1996 Capernaum, Beth Shean, Nazareth (including the Church of the Anunciation), Tiberias and Sea of Galilee Overnight: Kibbutz Hotel or similar SATURDAY, JULY 13, 1996 Mount Carmel - Haifa, Acre (Crusader Citadel), Caesarea (ancient Roman port city) Lunch: at Druze Village hosted by Druze family Overnight : Deluxe Hotel, Tel Aviv SUNDAY, JULY 14, 1996 Departure for homebound flights or Tour E Price: Per person in double room: US$ 275.00 Single room : US$ 390.00 Price includes: One overnight in a deluxe hotel in Tel Aviv, including breakfast One overnight in a kibbutz guesthouse including dinner and breakfast One lunch en route Two full days touring in an air-conditioned bus with the services of an English speaking guide Entrance fees as per itinerary, portage E. SUNDAY, JULY 14 - TUESDAY, JULY 16, 1996 JORDAN TOUR - 3 days/2 nights SUNDAY, JULY 14 Ajlun, Jerash, Amman Dinner and overnight: Forte Grand Hotel, Amman (or similar) MONDAY, JULY 15 Full day tour to PETRA Dinner and overnight: Forte Grand Hotel, Amman (or similar) TUESDAY, JULY 16 Morning departure from Amman Mount Nebo and Mataba Evening arrival in Tel Aviv Price: Per person in double room: US$457.00 Single room supplement: US$ 70.00 Price for Jordan Tour includes: Group transfers from Tel Aviv to Jordanian/Israeli border crossing Three days of touring in an air-conditioned bus with the services of an English speaking guide Two overnights in a deluxe hotel in Amman including breakfasts and dinners Entrance fees as per itinerary, porterage Price does not include: Lunches Israeli and Jordanian border taxes (approx. $26 per person) Visa to Jordan and departure transfers from Jerusalem after the tour Hotel accommodations in Israel after the tour IMPORTANT NOTE: A valid entry visa to Jordan should be obtained at the Jordanian embassy/consulate in your home country prior to your arrival to Israel. It is your responsibility to obtain this Jordanian visa, and a re-entry visa (if applicable) to Israel. TOUR RATES ARE BASED ON A MINIMUM OF 15 PARTICIPANTS PER TOUR ----------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 ACCOMMODATION, TOURS AND ARRIVAL TRANSFER FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 SURNAME __________________ FIRST NAME __________________________ ADDRESS _________________________________________________________ _________________________________________________________________ _________________________________________________________________ COUNTRY __________________ TEL NO. ____________________ FAX NO. ____________________________ E-MAIL ADDRESS_________________________________________________ TYPE OF ROOM REQUIRED: [ ] double [ ] single [ ] other __________________ * I will share my accommodation with __________________________________ I/We require hotel accommodation as follows: First choice: -------------------------------------- Second choice: ------------------------------------ Check-in date:__________Check-out date:_________ No. of Nights__________ TOURS : NO. OF SEATS [ ] A. Beth Shean, Nazareth, Tiberias, Saturday, July 6, 1996 ____________ [ ] B. Dead Sea and Masada, Sunday, July 7, 1996 ____________ [ ] C. Egypt Tour, July 3-7,1996 oSingle oDouble*____________ [ ] D. Galilee Tour,Fri-Sun, July 12-14, 1996 oSingle oDouble*____________ [ ] E. Jordan Tour,Sun-Tues, July 14-16, 1996 oSingle oDouble*____________ * I will share my accommodation with _______________________________ ARRIVAL TRANSFER : Arrival on _______________________ Airline/Flight _________________ at ____________ hours. [ ] Please arrange arrival transfer to Jerusalem Congress hotels at an additional cost of US$30.00 per person on a car sharing basis. HOTEL DEPOSIT : All requests for accommodation must be accompanied by a deposit of one night accommodation of your selected hotel per room. Please make cheque payable to Kenes Tours or charge deposit to credit card, as per below: [ ] Cheque enclosed [ ] Credit card __________________________________ Number _____________________________ Expiration Date________________ SIGNATURE __________________________ DATE ____________________ --------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 JORDAN TOUR FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 Please complete the following information in order to facilitate your border crossing. Note that you should obtain an entry visa to Jordan prior to your arrival in Israel. FULL NAME AS IN PASSPORT:_________________________________________ NATIONALITY:_____________________________________________________ PASSPORT NUMBER:________________________________________________ DATE PASSPORT ISSUED:_____________________________________________ DATE PASSPORT EXPIRES:____________________________________________ DATE OF BIRTH:____________________________________________________ Please complete the above form for each person participating in the Jordan Tour. Kindly note that it is your responsibility to check if you require and to obtain a re-entry visa to Israel. If you would like to arrange accommodation on your return to Israel, please specify when booking your tour. Hotel space has been reserved in the Carlton Hotel, Tel Aviv at the following special rates: o Double Room: (two people) US$194.00 o Single Room: (one person) US$158.00 Above rates are per room, per night including Israeli buffet breakfast. --------------------------------------------------------------------- ABSTRACTS INFORMATION FORM DEADLINE FOR THE RECEIPT OF ABSTRACTS: APRIL 15, 1996 Please state below the name, address and title of presenting author: FAMILY NAME___________________________________________________ FIRST NAME______________________________________________________ TITLE____________________________________________________________ ADDRESS_________________________________________________________ _________________________________________________________________ ________________________________________________________________ COUNTRY________________________ FAX____________________________ TELEPHONE NUMBER_______________________________________________ E-MAIL ADDRESS__________________________________________________ I wish to submit the enclosed abstract for [ ] oral [ ] oral and video [ ] poster presentation 1. Abstracts should be typed on plain white paper in a rectangle 17cm x 23cm. The entire abstract, including title, author(s), institution(s), country and acknowledgments must fit within the rectangle. 2. Abstracts will be printed exactly as submitted. Font size should be equal or larger than 10 pts. Abstracts should be typed on an electric typewriter or be of print quality out-put. A dot-matrix printout is not acceptable. 3. Capitalize and do NOT indent title. Title should be followed by author(s)' name(s) on a separate line and, on the following line - institution, city and country. First names or initials must precede last name. Leave one line between the title and the author's names. Underline the name of the presenting author. Begin body of the abstract on a new line and indent five spaces. 4. PLEASE DO NOT FOLD OR FAX YOUR ABSTRACTS 5. Abstracts should be sent with five (original and four copies) copies to: Secretariat WATOC '96, P.O. Box 50006, Tel Aviv 61500, Israel _______________________________________________________________ Prof. Amiram Goldblum Chairman of WATOC '96 Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email watoc96@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From states@ibc.WUStL.EDU Thu Dec 7 17:43:56 1995 Message-Id: <30C76E28.30B@ibc.wustl.edu> Date: Thu, 07 Dec 1995 16:43:52 -0600 From: "David J. States" Organization: Institute for Biomedical Computing To: chemistry@www.ccl.net Cc: states@ibc.wustl.edu Subject: 96.06.12 Intelligent Systems for Molecular Biology '96 The Fourth International Conference on Computational Biology Intelligent Systems for Molecular Biology '96 June 12-15, 1996 Washington University, St. Louis, Missouri, USA http://ibc.wustl.edu/ismb96 Call For Papers An electronic mailing list can be joined by sending a message to ismb96@ibc.wustl.edu with the word "subscribe" as the body of the message. Key Dates Meeting: June 12-15, 1996 Paper Submissions Papers due: Feb 1, 1996 Replies to authors: Mar 15, 1996 Revised papers due: Apr 1, 1996 Open Poster Submissions Abstracts due: Apr 1, 1996 Tutorial Proposals Full proposals due: March 18, 1996 Replies to authors: April 1, 1996 Draft handouts due: April 15, 1996 Final handouts due: May 13, 1996 Tutorials presented: June 12, 1996 The purpose of the ISMB conference is to disseminate the latest developments in computational molecular biology and biophysics and to stimulate new work on the application of intelligent computational systems to problems in molecular biology. ISMB is a multidisciplinary conference bringing together scientists from computer science, mathematics, statistics, and molecular biology. Its scope extends to any computational method or system supporting a biological task that is algorithmically, cognitively, or conceptually challenging, involves a synthesis of heterogeneous information, or exhibits the emergent properties of an "intelligent system." From a computational perspective, areas of interest include adaptive systems, intelligent experimental control, data modeling, machine learning, artificial intelligence, combinatorics, stochastic optimization, string and graph algorithms, linguistic methods, and parallel computer technologies. Biological areas of interest include molecular structure, genomics, molecular sequence analysis, evolution and phylogenetics, adaptive experimental systems, and molecular biology. Emphasis is placed on the validation of methods using real data sets and on practical application in the biological sciences. The ISMB conference has attracted a large and enthusiastic audience comprising scientists involved in application areas such as artificial intelligence, structural biology, DNA, RNA and protein sequence analysis and structure prediction, genome mapping, gene identification, molecular biology data and knowledge bases, and the modeling of biochemical processes. We are continuing the tradition of soliciting original papers, which will be rigorously refereed and published (by AAAI Press and the MIT Press) in proceedings available at the conference. The conference proceedings are indexed in the Medline database. The previous ISMB meetings were 1993: National Library of Medicine, USA 1994: Stanford University, USA 1995: Cambridge University, UK The four-day conference will feature introductory and advanced tutorials on June 12th and presentations of original refereed papers, posters, and invited talks (June 13-15). There will be special sessions at the conference on "Whole Genomes: Challenges and Implications," and on the "Interconnection of Molecular Biology Databases (MIMBD)." A test suite of raw data will be set aside to evaluate base-calling and gene-finding programs. A job fair and a vendor fair are also being organized. Organizing committee David States (states@ibc.wustl.edu) Terry Gaasterland (gaasterl@mcs.anl.gov) Randall Smith (rsmith@imgen.bcm.tmc.edu) Keynote Speakers Robert Waterston, Washington Univ., St. Louis David Haussler, Univ. of California, Santa Cruz Russell Doolittle, Univ. of California, San Diego Chris Sander, EMBL, Heidelberg Contact address ISMB '96 Institute for Biomedical Computing Washington University School of Medicine 700 South Euclid Avenue St. Louis, MO 63110-1012 USA Phone: (314) 362-2134 FAX: (314) 362-0234 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Jan 8 17:14:00 EST 1996 Date: Mon, 8 Jan 1996 14:52:03 -0500 From: Daniel Ripoll To: chemistry@www.ccl.net Subject: 96.06.17 Symposium on Protein Folding International Symposium on THEORETICAL AND EXPERIMENTAL ASPECTS OF PROTEIN FOLDING June 17 - 21, 1996 Universidad Nacional de San Luis, San Luis - Argentina Organizing Committee Scheraga, H.A. (Cornell) Skolnick, J. (California) Vila, J. (San Luis) Ripoll, D. (Cornell) Ciuffo, G. (San Luis) Alessandrini, J. (La Plata) Benegas, J. (San Luis) San Luis, December 1995 Dear Colleague: This is our second announcement with information about the International Symposium on Theoretical and Experimental Aspects of Protein Folding to be held in San Luis, Argentina, during June 17-21, 1996. We have already received an important number of contributions indicating that the Symposium has raised great interest in the Biophysical Chemistry community. Posters sessions will be an important means for attendees to share ideas and techniques. We encourage you to submit a manuscript by the deadline of April 15, 1996. The registration fee has been fixed at U$ 350 for participants and accompanying persons. This includes lodging and meals at the international Hotel Potrero de Los Funes during the Symposium. To help us to obtain a better organization, please read carefully the enclosed information. We look forward to meet you in San Luis. Sincerely yours The Organizing Committee _______________________ For Information Contact: Prof. J. Vila Protein Folding - UNSL Instituto de Matematica Aplicada San Luis Ejercito de Los Andes 950 (5700) San Luis - Argentina or through Email to: protein@unsl.edu.ar More detailed information can also be found at our WWW page: http://linux0.unsl.edu.ar/sym/ GENERAL INFORMATION The goal of this Symposium is to provide an objective assessment of our current ability to predict protein three dimensional structure from amino acid sequence. The main subjects to be cover by the invited speakers are: Prediction of Secondary and Tertiary Structure - Empirical Potentials - Multiple Minima Problem - Molecular Dynamics and Molecular Mechanics Simulations - NMR and CD Applications - Structural Basis of Drug Design - Site Directed Mutagenesis. The Symposium is organized by the Universidad Nacional de San Luis on behalf of the International Centre for Genetic Engineering and Biotechnology (ICGEB) Trieste, Italy. Co-sponsoring institutions and agencies are: the Gobierno de La Provincia de San Luis (Argentina), Fundacion Antorchas (Argentina), Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Instituto de Matematica Aplicada San Luis (IMASL), International Union for Pure and Applied Chemistry (IUPAC). At his time is under consideration the co-sponsorships of the Third World Academy of Sciences (TWAS) and of the International Union for Pure and Applied Biophysics (IUPAB). "IUPAC sponsorship implies that entry visas will be granted to all bona fide chemists provided application is made not less than three months in advance. If a visa is not granted one month before the meeting, the IUPAC Secretariat should be notified without delay by the applicant". GUEST SPEAKERS Cohen, F.E., University of California at San Francisco -USA `Protein Structure Prediction: Prions and Parasitic Disease' Dill, K. A., University of California at San Francisco-USA `A Simple Model Perspective on Protein Folding' Erijman, L., Instituto de Investigaciones en Ingenieria Genetica y Biologia Molecular CONICET-ARGENTINA (*) Ermacora, M., Instituto de Quimica y Fisico-Quimica Biologicas CONICET-ARGENTINA `Mapping the Structure of Protein Nonnative States Using Reactive Oxygen Species as a Probe' Fersht, A., University of Cambridge- ENGLAND (*) Go, N., Faculty of Science, Kyoto University- JAPAN `Harmonic and Anharmonic Aspects of Conformational Dynamics of Native Protein' Grigera, R., Instituto de Fisica de Liquidos y Sistemas Biologicos CONICET-ARGENTINA `Electrical Interactions in Proteins and the Folding Process' Kidera, A., Biomolecular Engineering Research Institute - JAPAN `Enhanced Conformational Sampling in Monte Carlo and Molecular Dynamics Simulations: Applications of Multicanonical (entropy sampling) algorithm' Liwo, A., University of Gdansk - POLAND `A Knowledge-Based United-Residue Force Field for Off-Lattice Calculations of Protein - Structure that Recognizes Native Folds' Maigret, B., University of Nancy - FRANCE `Computer Modeling of G Protein-Coupled Receptors: Promises and Drawbacks' Montelione, G., Rutgers University - USA `Dynamics in Protein-Protein Complexes' Sander, C., European Molecular Biology Laboratory - GERMANY `From Genome Sequence to Protein Function' Scheraga, H.A., Cornell University - USA `Approaches to the Multiple-Minima Problem in Global Optimization' Skolnick, J., Scripps Research Institute - USA `Design Principles of Globular Proteins' Sussman, J.L., Weizmann Institute of Science - ISRAEL and Protein Data Bank, Brookhaven National Laboratory - USA `AChE in 3D: New Mysteries Revealed from the Crystal Structure' Vasquez, M., Protein Design Laboratory - USA `Monte Carlo Methods for Peptides and Protein Modeling' Warshel, A., University of Southern California - USA `On the Relationship Between Folding Energy and Enzyme Catalysis' Wodak, S., Universite Libre de Bruxelles - BELGIUM `The Role of Local Interactions in Protein Structure Prediction and Protein Folding' Wuthrich, K., Swiss Federal Institute of Technology, Zurich - SWITZERLAND `NMR studies of the chaperone DnaJ(2-108): Implications for the action of the Hsp70 chaperone machine' REGISTRATION FORM (You can submit your application via Email to: protein@unsl.edu.ar) Deadline for applications: March 15, 1996. International Symposium on Theoretical and Experimental Aspects of Protein Folding June 17 - 21, 1996 Universidad Nacional de San Luis, Argentina Last Name First Name Agency/Institution Street Address City State Zip/Postal Code Country Telephone Fax E-mail Address A limited number of fellowships will be available for young participants from Latin American countries to cover lodging and meals at the International Hotel Potrero de Los Funes during the Symposium. Request of Fellowship : Yes / No . If affirmative, please submit also a detailed Curriculum Vitae (in English). [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Jan 12 12:39 EST 1996 Date: Fri, 12 Jan 1996 12:26:20 -0500 Message-Id: <199601121726.MAA04026@www.ccl.net> To: chemistry@www.ccl.net From: dbabic@olimp.irb.hr (Darko Babic) Subject: 96.06.24 MATH/CHEM/COMP (Dubrovnik) T h e F i r s t A n n o u n c e m e n t MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA will be held under the joint auspices of The Inter-University Center, Dubrovnik, Croatia, The Resource Use Institute, Pitlochry, United Kingdom, The International Society for Mathematical Chemistry, and The International Society for Theoretical Chemistry Physics. SCIENTIFIC COMMITTEE A. T. Balaban (Bucharest) H. Kroto (Brighton) V. Batagelj (Ljubljana) J. Ladik (Erlangen) A. Blumen (Freibug i. Br.) M. H. Lee (Athens, GA) J. Cioslowski (Tallahassee, FL) M. Randic (Des Moines, IA) A. Graovac (Zagreb) N. Trinajstic (Zagreb) E. C. Kirby (Pitlochry) G. X. Viennot (Bordeaux) D. J. Klein (Galveston, TX) T. P. Zivkovic (Zagreb) ORGANIZING COMMITTEE D. Babic (Zagreb) T. Pisanski (Ljubljana) S. D. Bosanac (Zagreb) D. Plavsic (Zagreb) Z. Djakovic (Zagreb) W. A. Seitz (Galveston, TX) A. Graovac (Zagreb) co-dir. D. Svrtan (Zagreb) D. Horvat (Zagreb) D. Veljan (Zagreb) E. C. Kirby (Pitlochry) co-dir. D. Vikic-Topic (Zagreb) T. P. Zivkovic (Zagreb) director SCOPE: Any subject pertinent in an interdisciplinary way to mathematics or computer sciences and chemistry is a legitimate topic. Current re- search in the application of computer modelling, combinatorics, graph theory and topology to any area of chemistry and statistical physics is recommended. The participants willing to deliver introductory co- urse or survey lectures on selected topics to nonspecialists should contact the organizer. SITE: The meeting will take place at the reconstructed building of The Inter-University Center in Dubrovnik. TRANSPORTATION: The city of Dubrovnik could be reached by air as well as by boat or bus from the ports of Rijeka and Split. For all questions concerning the accomodation and transportation, please contact Darko Babic, the secretary of the MCC '96. REGISTRATION FORM The enclosed registration form and abstract (which should and ABSTRACT: not exceed one typewritten page) should be received by the organizer before the February 29, 1996. PROCEEDINGS: All participants are invited to submit papers which are expect- ed to be published as a special issue of Croatica Chemica Acta. The participants unable to attend the meeting are invited to send their manuscripts to the organizer by mail. REGISTRATION FEE: The registration fee is USD 150, and for students USD 30. The fee is payable at latest upon the registration in Dubrovnik. Personal checks should be payable to Tomislav Zivkovic, MATH/CHEM/COMP '96. CORRESPONDENCE: All correspondence concerning the meeting should be addres- sed to the secretary of the Conference: Darko Babic Institute "Rudjer Boskovic" HR-10001 Zagreb, P.O.B. 1016 Croatia E-mail: dbabic@olimp.irb.hr, dbabic@faust.irb.hr phone: (+385)-(1)-4561-013 fax: (+385)-(1)-425-497 ============================================================================ Please, send to the organizer till February 29, 1996! REGISTRATION FORM MATH/CHEM/COMP '96 THE ELEVENTH DUBROVNIK INTERNATIONAL COURSE & CONFERENCE ON THE INTERFACES AMONG MATHEMATICS, CHEMISTRY AND COMPUTER SCIENCES June 24-29, 1996, DUBROVNIK, CROATIA Name: ______________________________________________________ Accompanying persons: ______________________________________ Institution: _______________________________________________ Mailing address: ___________________________________________ Phone: ____________________ Fax: __________________________ E-mail: ____________________________________________________ ( ) I am interested in attending the MATH/CHEM/COMP '96. ( ) I enclose the Abstract. ( ) Keep my name on your mailing list. ( ) I am unable to attend, but I will send a manucript. ( ) I am a student. ( ) Please, reserve me 1-bed / 2-bed room in a hotel for the period: ________________________________________________________ ( ) Please, reserve me an airplane ticket from Zagreb to Dubrovnik and back. Other wishes regarding air or other means of trans- portation: ____________________________________________________ _______________________________________________________________ ============================================================================== [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Oct 20 16:16:00 EDT 1995 Date: Fri, 20 Oct 1995 13:23:08 -0600 (CST) From: "Anthony J. Duben" Subject: 96.07.21 Summer Computer Simulation Conf To: chemistry@www.ccl.net Message-id: <20OCT95.14456615.0036.MUSIC@SEMOVM> Call for Papers -- 1996 Summer Computer Simulation Conference "Simulation, The Path through the Forest" July 21 - 25, 1996 Portland Hilton Portland OR sponsored by the Society for Computer Simulation You are cordially invited to participate in the 1996 Summer Computer Simulation Conference. SCSC '96 will feature contributions in all aspects of simulation and modeling related to discrete, continuous, and combined systems. Sessions will be organized to discuss current modeling and simulation practice, innovative approaches and research results. There will be contributed articles, state of the art reviews, tutorials, especially on simulation languages and environments, panels, professional development seminars, and a variety of exhibits by software vendors and publishers. SCSC '96 areas of interest include: Foundations of Simulation AI based simulation Computational Intelligence Distributed / Parallel Simulation Machine Learning Multimedia Object-Oriented Simulation Optimization Simulation Languages, Environments, and Methodologies Verification, Validation, and Accreditation Visualization and Virtual Reality Applications of Simulation Aerospace Land Vehicles Autonomous Systems and Robotics Computer Architecture Computer Systems and Networks Defense Systems Distributed Systems Environmental Applications Manufacturing Applications Physical and Chemical Sciences Engineering Applications Process Control Education and Training Applications Telecommunications Transportation Systems Submit four (4) copies of double-spaced abstracts or papers with a cover letter stating the name, address (postal and electronic), and phone and fax numbers of each author as well as the designated contact author to Society for Computer Simulation (SCSC '96) 4848 Ronson Court Suite L San Diego CA 92111-1810 Timetable: Dec 1, 1995, Two page Abstract due Feb 2, 1996, Notice of acceptance Apr 26, 1996, Camera ready manuscripts due. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Wed Jan 3 14:40:00 EST 1996 From: "Marcela Madrid" Message-Id: <9601031424.ZM8253@gardel.psc.edu> Date: Wed, 3 Jan 1996 14:24:22 -0500 To: amber@cgl.ucsf.EDU Subject: 96.08.07 Molecular Mechanics and Dynamics workshop Methods and Applications of Molecular Mechanics and Dynamics to Molecules of Biological Interest; August 7-10, 1996. Instructors include Prof. Peter A. Kollman, UCSF, Dr. David Case, the Scripps Research Institute, Thomas Cheatham, UCSF, and Bill Ross, UCSF. General aspects of molecular mechanics and dynamics theory and software will be discussed. The program AMBER will be utilized extensively in demonstrations. For additional information on Biomedical Workshops, please refer to http://www.psc.edu/biomed/workshops.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Dec 1 14:47:00 EST 1995 Subject: 96.08.13 3rd UNAM-Cray Supercomputing Conference To: CHEMISTRY@www.ccl.net From: gerardo@houston.cray.com (Gerardo Cisneros) ========== for more info check: ========================= http://www.super.unam.mx/super/symposium/simposio96.html ========================================================= +---------------------------------------------------------------+ | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | | | | First Announcement (Please post and circulate) | | Abstract deadline: 4 February 1996 | +---------------------------------------------------------------+ SCIENTIFIC COMITTEE/INVITED SPEAKERS: Dr. Ren\'e Ba\~nares-Alc\'antara, University of Edinburgh, UK Dr. Ludger Br\"ull, Bayer AG, Germany Dr. Carlos Bunge, Instituto de F\'{\i}sica, UNAM, M\'exico Dr. Michel Dupuis, Pacific Northwest Laboratory, USA Dr. Roger Elliott, Oxford University, UK Dr. Charlotte Froese Fischer, Vanderbilt University, USA Dr. Per-Olov L\"owdin, Uppsala University, Sweden, and U. of Florida, USA Dr. Matti Manninen, University of Jyv\"askyl\"a, Finland Dr. Octavio Novaro, Instituto de F\'{\i}sica, UNAM, M\'exico Dr. Dennis R. Salahub, University of Montreal, Canada Dr. Mark A. Stadtherr, University of Illinois at Urbana-Champaign, USA Dr. Michael D. Zerner, University of Florida, USA ORGANIZING COMITTEE: Dr. Alberto Alonso, Direcci\'on General de Servicios de C\'omputo Acad\'emico (DGSCA), UNAM Dr. Enrique R. Baz\'ua, Facultad de Qu\'{\i}mica, UNAM Dr. Miguel Castro, Facultad de Qu\'{\i}mica, UNAM Dr. Juan Antonio Cogordan, Instituto de Qu\'{\i}mica, UNAM Dr. Gerardo Cisneros S., Cray Research de M\'exico, S.A. de C.V. Dr. Alejandro Pisanty, Comit\'e Asesor de C\'omputo, UNAM Dr. Chumin Wang Chen, Instituto de Materiales, UNAM ----------------------------------------------------------- The goal of the supercomputing conference on Computational Chemistry is to address the state-of-the-art in computational methodologies in chemistry and chemical engineering. Emphasis will be made on the problems that arise when the studied systems are large or when chemically accurate calculations are desired, and when attempts are made to include in the calculations most of the effects (solvent, electric fields, etc.) that surround a molecule or system in a real situation. We hope that this event will offer an opportunity for a critical review of the most recent advances in quantum chemistry and process modelling methodologies as well as help to provide orientation in the search for guidelines and future trends in the field. TOPICS I. Ab initio, DFT, semiempirical, and other methods for the calculation of the electronic structure and properties of atoms, molecules and solids. II. Simulations of molecules and solids by molecular dynamics and MonteCarlo methods. III. Catalysis -- ligand activation in homogenous and heterogeneous systems. IV. Chemical Engineering process modelling. ----------------------------------------------------------- REGISTRATION The conference registration fee is US$300.00 which includes a copy of the proceedings and a ticket for the closing dinner. A limited number of grants for partial support of attendance and/or travel expenses will be available. Please indicate if you need financial assistance before May 3, 1996. Please fill in the following form and return by e-mail to: simposio@servidor.unam.mx +---------------------------------------------------------------+ | REGISTRATION FORM | | | | ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE---- | | ----------------------------------------- | | | | | | C O M P U T A T I O N A L C H E M I S T R Y | | | | | | A symposium to be held in Mexico City | | from August 13th through the 16th, 1996 | | | +---------------------------------------------------------------+ Name (last, first): E-mail address: Institution: Address: Phone: Fax: Do you intend to present a contribution? Yes ____ No ____ Title of contribution: DEADLINE FOR ABSTRACT SUBMISSION: 4 February 1996 (E-MAIL SUBMISSION PREFERRED). DEADLINE FOR FULL PAPERS: 13 August 1996 ---------------------------------------------------------------------- Contact Address: 3rd UNAM-CRAY Supercomputing Conference DGSCA/UNAM Apdo. Postal 20-059 01000 Mexico, D.F. MEXICO Electronic Mail: simposio@servidor.unam.mx Fax: (+52+5) 622-8043 ----------------------------------------------------------------------- Announcement submitted by -- Dr. Gerardo Cisneros |Cray Research de M'exico, S.A. de C.V. Technical Services Mgr. |Tuxpan 10-403, Col. Roma Sur gerardo@cray.com |06760 M'exico, D.F. (+52+5)622-8584 |MEXICO [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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: 96.08.25 American Chemical Society, Orlando 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. ================================================================= COMPUTATIONAL THERMOCHEMISTRY American Chemical Society COMP Division 212th National Meeting Orlando, Florida August 25-30, 1996 ...including any computer-based means for predicting the thermochemical properties of a substance. This encompasses everything from group methods to high-level ab initio calculations. Potential topic areas include: * Advances in Group Contribution Techniques * New Software to Predict Thermochemistry * New Computational Techniques * Validation of Predictive Methods * Applications of Techniques to Practical Problems In addition to the technical presentations, there will be a panel discussion of the needs for and applications of accurate thermochemical data. The panel is intended to represent the users of thermochemical data in areas such as chemical processing, microelectronics, atmospheric modeling, the military, etc. We are now trying to identify the best possible panel members and will appreciate any suggestions. So far, the following speakers have accepted invitations to the symposium: A. D. Becke (Queen's University); S. W. Benson (University of Southern California); J. W. Bozzelli (New Jersey Institute of Technology); C. J. Cramer/D. G. Truhlar (University of Minnesota); L. A. Curtiss (Argonne National Laboratory); D. A. Dixon (Pacific Northwest National Laboratory); E. S. Domalski (National Institute of Standards and Technology); R. S. Drago (University of Florida); K. Harrison (University of Southern Alabama); A. J. Holder (University of Missouri); T. J. Lee (NASA Ames Research Center); M. L. Mavrovouniotis (Northwestern University); C. F. Melius (Sandia National Laboratories); G. A. Petersson (Wesleyan University); P. Politzer (University of New Orleans); P. E. M. Siegbahn/M. R. A. Blomberg (University of Stockholm); T. Ziegler (The University of Calgary). If you wish to contribute an oral or poster paper, or if you would like to suggest speakers, panel members, etc., please contact one of the organizers (below). For planning purposes, we would appreciate receiving the titles of contributed papers before the Spring meeting. Dr. Karl K. Irikura Dr. David J. Frurip National Institute of Standards & Technology The Dow Chemical Company (301) 975-2510 (517) 636-2446 fax 301-926-4513 fax 517-638-6027 irikura @ enh.nist.gov dfrurip @ dow.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 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 modesto@luz.bq.ub.es Fri Dec 1 04:48:32 1995 Date: Fri, 1 Dec 1995 10:45:53 -0800 From: modesto@luz.bq.ub.es (modesto) Message-Id: <199512011845.KAA05373@luz.bq.ub.es> To: chemistry-request@ccl.net Subject: 97.06.07 FEBS-96 The 24th meeting of the Federation of European Biochemical Societies FEBS's 24th is going to be in Barcelona, Spain 7-12 July 1997. The meeting includes a meeting on Structure-function relationships in macromolecules, which can be of interest for people in the field Information is available at http://www.bq.ub.es/febs96 --------------------------------------------------------------------- | Modesto Orozco | | | Prof. Biochemistry | | | Dep. Bioquimica | Phone: (343)402-1213 | | Universitat de Barcelona | Fax: (343)402-1219 | | Marti i Franques 1 | email: modesto@luz.bq.ub.es | | Barcelona, SPAIN 08028 | | --------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Sep 11 23:11:00 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