From owner-chemistry@ccl.net Fri May 3 07:17:00 EDT 1996 From: jkl Date: Fri, 03 May 96 16:42:54 GMT+5 Subject: Other conference listings To: jkl I just spotted another place which lists conferences. Please visit: http://www.warr.com/ Jan Labanowski jkl@ccl.net From owner-chemistry@ccl.net Fri May 3 07:17:00 EDT 1996 From: uucp@gndu.ernet.in Date: Fri, 03 May 96 16:42:54 GMT+5 Subject: 97.01.05 IUPAC - Chemical and Biological Thermodynamics To: chemistry@ccl.net I U P A C INTERNATIONAL CONFERENCE on CHEMICAL and BIOLOGICAL THERMODYNAMICS JANUARY 5-8, 1997 Amritsar, India Topics : Recent Advances in basic and applied Thermodynamics in the following areas (1) Non-reactive systems (2) Critical fluids (3) Phase transitions (4) Adsorption processes (5) Interfacial phenomena (6) Ligand binding processes (7) Energetics of biological systems and (8) New Techniques International Organizing Committee : Barthel, J. (Germany) Jain, D.V.S. (India) Kimura, T. (Japan) Rouquerol, J. (France) Schwarz, F. (U.S.A.) Wadso, I. (Sweden) Chairman Place : Amritsar is a very popular for its GOLDEN TEMPLE and Jallian Walla Bagh. Himalayas are closeby. Guru Nanak Dev University is the host. Address for Correspondence and further information : Postal: Prof. Bhajan Singh Department of Chemistry Guru Nanak Dev University Amritsar - 143 005 India Phone : +91-183-258845 (work) +91-183-257011 (home) Fax : +91-183-258820 Email : bhajan@gndu.ernet.in Provisional Registration Form : Name : Institution : Postal address : E-mail address : Title of the paper : Last date for response : 1 June, 1996 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Wed Oct 30 13:17:38 1996 Date: Wed, 30 Oct 1996 19:29:19 +0200 (IST) From: "Oren M. Becker" To: chemistry@ccl.net, Subject: 97.02.02 Computation in Molecular Biology Workshop Jerusalem Message-Id: --------------------------------------------------------------------- UNESCO - Hebrew University of Jerusalem International School for Molecular Biology and Microbiology (ISMBM) --------------------------------------------------------------------- International Workshop on Computation in Molecular Biology 2-11 February, 1997 at The Silicon Graphics Laboratory The Hebrew University of Jerusalem Sponsored by UNESCO Paris and The Hebrew University of Jerusalem --------------------------------------------------------------------- Aims: Computation in Molecular Biology at the Silicon Graphics Lab. The course is designed for graduate students and researchers in molecular biology who are interested in studying and practicing computational methods. Number of Participants: 20 Scientific Program: Sequence analysis, modeling of biomolecules and molecular graphics, advanced topics in computational molecular biology. Teaching Staff: H. Margalit (HUJ, Jerusalem) O. M. Becker (Tel Aviv U) M. Berman (Silicon Graphics Biomedical, Ltd) C. Sander (EMBL, Heidelberg) R. Elber (HUJ, Jerusalem) A. Goldblum (HUJ, Jerusalem) Housing: All participants will be housed in a hotel (at a reduced rate) near the University Givat Ram Campus (walking distance), two participants per room. Single room should be requested. Fellowships: A limited number of fellowships to cover part of the expenses will be available. (Participants are advised to request travel fellowships from national or international scientific organizations). Registration: Please send your application by fax: name, address, fax number, telephone number, e-mail address, information on your research studies (PhD students should attach a letter of recommendation from instructor) to: FAX: 972-2-6784010 ("Computation in Molecular Biology") Registration deadline: 1 December, 1996 Acceptance letters by: 1 January, 1997 Prof. Yechiel Becker Director UNESCO-HUJ ISMBM e-mail: becker@md2.huji.ac.il --------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From koel@chem1.usc.edu Tue Oct 29 13:39:00 EST 1996 Message-Id: Date: Tue, 29 Oct 1996 10:35:23 -0800 To: jkl@ccl.net From: koel@chem1.usc.edu (bruce koel) Subject: 97.02.16 GRC Chemical Reactions at Surfaces I would like to invite you to attend and participate in an upcoming Gordon Research Conference in California in February 1997. Please mark your calender for this conference. This is also a call for poster presentations. This is the third meeting on this subject, and we maintain an emphasis on discussion with ample time following each talk and in the afternoons in the traditional Gordon Conference style. *Information: Complete and updated information is available at the following WWW URL: http://www-rcf.usc.edu/~koel/reactions.html *Inquiries: Send via e-mail to: koel@chem1.usc.edu *Applications: Send/request an e-mail application from the Gordon Research Conference office at: app@grcmail.grc.uri.edu *Poster presentations: Three poster sessions will be held at the meeting. Poster presentations dealing with all aspects of chemical reactions at surfaces, with a view toward a molecular level understanding, are solicited. By November 25, 1996, send B. E. Koel (email-OK) a title, complete author list, and abstract. Acceptance of a poster presentation is contingent on acceptance of attendance at the conference. In case of oversubscription, we will limit the number of posters accepted from any given research group. *********** FINAL PROGRAM *********** 1997 Gordon Research Conference on Chemical Reactions at Surfaces Feb. 16-21, Ventura, CA, USA B. E. Koel, Chair PROGRAM: Sunday ---Surface Chemistry-The State of the Art--- Discussion Leader -- Emily Carter *Bob Madix -- "Imaging Surface Reactions" *Matthias Scheffler -- "Advances in Theory (DFT) for Surface Reactions" Monday ---Structure, Bonding and Spectroscopy--- Discussion Leader -- Read McFeely *Neville Richardson -- "Influence of Orientation and Crystallinity on the Reaction of Multifunctional Molecules with Metal Single Crystal Surfaces" *Yugi Okawa -- "Atomic Scale Chemical Reactions on Metal Surfaces Studied by STM" *Pat Thiel -- "Surfaces of Quasicrystals: Structure and Oxidation Chemistry" *Tony Hess -- "Theoretical Studies of the Structure and Reactivty of Oxide Surfaces" *John Yates, Jr. "Reactive Etching of Si(100) with Chlorine" Tuesday ---Reaction Mechanisms, Thermodynamics and Kinetics--- Discussion Leader -- Francisco Zaera *David King -- "Adsorbate-Substrate Bond Energies and Adsorbate-Adsorbate Interaction Energies from Single Crystal Adsorption Calorimetry" *Kristen Fichthorn -- "Macro Scales with Atomic Details: Advances in Modelling Surface Dynamics" *Jingguang Chen -- "Unique Surface Reactivities of Transition Metal Carbides and Nitrides" *Wayne Goodman -- "Physical and Chemical Properties of Metals Supported on Oxides" *Andy Kummel -- "Chemical Selectivity in Interhalogen Chemisorption on Semiconductors" Wednesday ---Complex Surfaces and Environments--- Discussion Leader -- Janice Hicks *Mike Weaver -- "Linking and Comparing Surface Science Phenomena in Vacuum and Electrochemical Environments" *Peter Stair -- "Ultraviolet Raman Spectroscopy of Zeolite Catalysts Under Reaction Conditions: Surface Science on Crystalline Internal Surfaces" *Andrew Gewirth -- "Inorganic Self-Assembled Monolayers" Thursday ---Opportunities and New Approaches--- Discussion Leader -- John Gland *Peter Norton -- "Atomically Resolved Studies of CVD of Metals on Silicon: Evidence for Magic Number Metal Cluster Behavior" *Bill Rogers -- "Molecular Engineering of Thin Films: The Surface Chemistry of Aluminum Nitride Atomic Layer Growth" *James Gimzewski -- "Deformation, Conformation, Controlled Supramolecular Assembly and Rupture of Individual Molecules in STM" *Mike Knotek -- "Interfacial Chemistry, Physics and Biology Challenges in the National Environmental Agenda" *Gabor Somorjai -- "Molecular Surface Chemistry at High Pressures. STM and SFG Studies" **************** Sincerely yours, Bruce Koel ___________________________________________________________________ Bruce E. Koel Professor of Chemistry and Materials Science Department of Chemistry, SSC 606 e-mail: koel@chem1.usc.edu University of Southern California telephone: +1-213-740-4126 Los Angeles, CA 90089-0482 fax: +1-213-740-3972 USA web: http://www-rcf.usc.edu/~koel/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Thu Dec 19 21:22:00 EST 1996 Date: Thu, 19 Dec 1996 19:39:39 -0700 From: Gerald Farin Subject: 97.02.19 Voronoi Diagrams, Triangulations, Splines To: chemistry@ccl.net ******************************************* * * * WORKSHOP ANNOUNCEMENT * * * * Voronoi Diagrams, * * Triangulations, * * Splines * * * * Arizona State University * * Tempe, Arizona * * Feb. 19-21, 1997 * * * ******************************************* A three day Workshop will be held in Tempe, AZ (Arizona State University) on February 19-21, 1997. The workshop goals are to bring together researchers and practitioners of Voronoi diagrams, Delaunay triangulations, and multivariate splines from various scientific fields including biology, chemistry, physics, medicine, together with computational scientists and engineers in the areas of combinatorial geometry, computer-aided geometric design, computational algebraic geometry, computer graphics, data visualization, image processing and mesh generation. The diversity of attendees should generate several exciting cross-disciplinary results, and should also help researchers in finding new collaborative opportunities. This is the first attempt at bringing together such a variety of researchers and thus constitutes a unique interdisciplinary effort. The Workshop shall be limited to 50 participants. The Workshop structure will be to hold talks on the main topic areas. The main emphasis is placed on the computational aspects of geometric problems that arise in the generation and manipulation of Voronoi diagrams, and its dual, and in spline formulations over these spatial subdivisions.Research contributions ranging from theoretical results in algorithm design, sequential or parallel, to application research practices and experiences in the above-mentioned areas are welcome. Admissions to the workshop may be made both by potential speakers and non-speaking attendees. Potential speakers will be given a preference. A limited number of speakers will be selected from the submitted. Attendees are expected to be present for the entire Workshop and to actively contribute. Persons desiring to talk at the Workshop should submit a talk abstract (1 page) and a bio (1/2 page) electronically to Gerald Farin at the email address (farin@asu.edu) and making the email subject "Admission to Voronoi Workshop." The talk abstract should focus on research issues in one of the workshop sub-topics. Since the Workshop will be limited to a maximum of 50 persons, we will select attendees based on the applicability of the proposed talk and background in the field. Again, it is not necessary to offer to give a talk to attend the Workshop, but potential speakers will have priority for attending. Workshop talks should focus on research at a high level, i.e. current research) and future research issues. We estimate twenty-five minutes per selected talk. We expect to have NSF funds for this workshop to support junior researchers. If you need such assistance, please indicate. Organizing committee: C. Bajaj bajaj@cs.purdue.edu H. Edelsbrunner edels@macchiato.cs.uiuc.edu G. Farin farin@asu.edu Workshop Site Information Place: Arizona State University (ASU), Tempe, AZ Dates: Feb 19-21, 1997 Registration Fee: $75. Admission: By application per above Application for Admission due date: Jan. 7, 1997 Notification Date for Attendees: Jan. 15, 1997 Hotel Information: Rooms have been reserved at a hotel near the ASU Campus. This information will be provided to those accepted to the Workshop Travel Information: ASU, in Tempe, AZ, is a short drive/cab ride from the Phoenix airport. Tentative Program Workshop location: ASU Computing Commons Auditorium Wednesday 2-19 {} 10:00 Opening remarks: R. Barnhill (ASU VP Research)\\ 10:15 Welcome and logistics: G. Farin\\ 10:30 - 12:00 presentations\\ 12:00 - 1:30 lunch (Memorial Union)\\ 1:30 - 3:00 presentations\\ 3:00 3:30 coffee break\\ 3:30-5:00 presentations\\ 7:00 - 9:00 Reception (University Club) Thursday 2-20 {} 8:30 - 10:0 presentations\\ 10:00 - 10:30 coffee break\\ 10:30 - 12:00 presentations\\ 12:00 - 1:30 lunch (Memorial Union)\\ 1:30 - 3:00 presentations\\ Friday 2-21 {} 8:30 - 10:0 presentations\\ 10:00 - 10:30 coffee break\\ 10:30 - 12:00 presentations\\ 12:00 - 1:30 lunch (Memorial Union)\\ 1:30 - 3:00 presentations\\ All presentations will be 25 min + 5 min for discussions (tentative). The Computing Commons Auditorium provides state of the art presentation equipment. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Wed Feb 12 07:10:00 EST 1997 Date: Tue, 11 Feb 1997 16:38:43 +0000 From: DWalter@derwent.co.uk Subject: 97.02.24 Chemistry Database Searches -- Derwent Chemical Training in Chicago To: ChemInd-L@derwent.tecc.co.uk Derwent Information is pleased to announce the following additions to our North American training schedule. If you are interested in attending any of these courses, please call Donald Walter, 703-519-5820, fax 703-519-5829, DWalter@Derwent.com. Course descriptions follow at the end of this message. Course Date Location ------ -------- -------------- Introductory Searching of Chemical Feb 24, Chicago Patents on DWPI ("Chemistry Without 1996 Codes") Searching Derwent's WPI Markush Feb 25, Chicago Structure File 1997 Searching Derwent's Chemical Indexing Feb 26- Chicago (BCE Fragmentation Codes) 27, 1997 INTRODUCTORY SEARCHING OF CHEMICAL PATENTS ON DWPI ("CHEMISTRY WITHOUT CODES") Derwent's World Patents Index is a powerful tool for finding patents on all subjects. It contains many parts which can be used with other databases and with certain host features to improve retrieval. This course teaches some basic and advanced techniques for better use of the database. WHO SHOULD ATTEND; People who commonly need to find chemical patents for their technical information or legal information content. (For more specialized tools useful in searching pharmaceuticals, agricultural chemicals, industrial chemical, polymers and other chemicals, call 1-800-451-3451.) WHAT WE WILL COVER; - What are the parts of a Derwent DWPI record - How to use most of the parts to improve retrieval - Using other files (e.g. Chemical Abstracts and the CA Registry) to improve retrieval in DWPI - Coordinating search results between DWPI and other files - Other tricks to improve search strategies SEARCHING DERWENT'S WPI MARKUSH CHEMICAL STRUCTURE FILE Derwent creates a powerful system, based on chemical structures, to help you find patents on pharmaceuticals, agricultural chemicals, industrial chemicals, or other non- polymeric chemicals with particular structures, modifications, preparation, properties and uses. Searching is done by drawing a structure offline, uploading it, finding the structures matching your query, and the patents containing that structure. Searching this way routinely finds relevant patents that are otherwise not retrievable. This course will teach you what is covered by the indexing, and how to use it. WHO SHOULD ATTEND; People who commonly need to find patents on pharmaceuticals, agricultural chemicals, industrial chemicals, or other non-polymeric chemicals for their technical information or legal information content and who subscribe to Derwent's Chemical Indexing or are considering subscribing to Derwent's Chemical Indexing. (For training on finding polymer patents, call 1-800-451-3451.) HOW YOU WILL BENEFIT; Learn to find chemical patents quickly, efficiently, cost-effectively. WHAT WE WILL COVER; - What patents are covered - What parts of a patent are covered (more than is covered in an online record!) - Searching chemical structures - Software aids (TOPFRAG) and documentation - Searching chemical processes - Searching Formulations - Searching Uses for given chemicals SEARCHING DERWENT'S CHEMICAL INDEXING (BCE FRAGMENTATION CODES) Derwent creates a powerful indexing system to help you find patents on pharmaceuticals, agricultural chemicals, industrial chemicals, or other non-polymeric chemicals with particular structures, modifications, preparation, properties and uses. Searching by indexing routinely finds relevant patents that are otherwise not retrievable. This course will teach you what is covered by the indexing, and how to use it. WHO SHOULD ATTEND; People who commonly need to find patents on pharmaceuticals, agricultural chemicals, industrial chemicals, or other non-polymeric chemicals for their technical information or legal information content and who subscribe to Derwent's Chemical Indexing or are considering subscribing to Derwent's Chemical Indexing. (For training on finding polymer patents, call 1-800-451-3451.) HOW YOU WILL BENEFIT; Learn to find chemical patents quickly, efficiently, cost-effectively. WHAT WE WILL COVER; - What patents are covered - What parts of a patent are covered (more than is covered in an online record!) - Searching chemical structures - Software aids (TOPFRAG) and documentation - Searching chemical processes - Searching Formulations - Searching Uses for given chemicals [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From gaussian.com!moses@lorentzian.com Tue Jan 28 11:30:00 EST 1997 Message-Id: From: gaussian.com!moses@lorentzian.com (David Moses) Subject: 97.02.25 Gaussian Workshop in Japan To: 059list@uunet.uu.net Date: Tue, 28 Jan 1997 10:37:53 -0500 (EST) ** Gaussian Workshop in Ebisu, Tokyo, Japan February 25-28, 1997 ** Gaussian, Inc. will be holding a workshop in Ebisu, Tokyo in cooperation with Nihon Silicon Graphics Cray February 25-28, 1997 at the Nihon SGI training center. The workshop "Introduction to Gaussian: Theory and Practice," 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. Instructors for the workshop will include Dr. Douglas Fox (Gaussian,Inc.), Prof. H.B. Schlegel (Wayne State University), Prof. G. Scueria (Rice Univ.), Prof. George Petersson (Wesleyan University), Prof. N. Koga (Nagoya Univ.) and Prof. Y. Osamura (Rikkyo Univ.). The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers already active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. The topics to be covered include the following: * Introduction to Electronic Structure Theory * Model Chemistries: A Framework for Understanding Electronic Structure Theory Results * Geometry Optimization Techniques * Electron Correlation Methods * Density Functional Theory Methods * Excited State via CI-Singles * Compound Model Chemistries with Applications * 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 may be available at other times. Workshop participants will be provided with access to an SGI workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participants will also receive the course materials, the Gaussian 94 User's Reference and a copy of Exploring Chemistry with Electronic Structure Methods. The cost of the workshop is $300. For further details and application procedures, contact the workshop coordinator at Gaussian, Inc. at the phone, fax number or e-mail address given below. *------------------------*------------------------*-----------------------* | David J. Moses, Ph.D. | Carnegie Office Park | info@gaussian.com | | Vice President, C.O.O. | Building Six | 412-279-6700 (Voice) | | Gaussian, Inc. | Pittsburgh, PA 15106 | 412-279-2118 (FAX) | *------------------------*------------------------*-----------------------* | Be sure to visit our Website at http://www.gaussian.com | *------------------------*------------------------*-----------------------* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@daylight.com Mon Jan 13 22:44:00 EST 1997 Date: Mon, 13 Jan 1997 19:44:53 -0800 From: info@daylight.com (Info) Message-Id: <199701140344.TAA29062@dia.daylight.com> To: jkl@ccl.net Subject: 97.02.25 Daylight Chemical Information Sys. MUG97 Invitation ------------------------------------------------------------------------------- Daylight Chemical Information Systems, Inc. ANNOUNCEMENT Daylight User Group Meeting: MUG '97 February 25-28, 1997 The Surf&Sand Hotel Laguna Beach, California DAYLIGHT C.I.S., Inc. is pleased to extend an invitation to you and your colleagues to join us for our eleventh annual user-group meeting, MUG '97, which will take place on February 25-28, 1997 in Laguna Beach, California. Daylight user-group sessions, scheduled over three and a half days, will include: tutorials, introduction of new software, user presentations, and future software developments. (See Preliminary Agenda below). MUG '97 will be held at the Surf & Sand Hotel, 1555 South Coast Highway, Laguna Beach, California. The Surf & Sand Hotel is located on the beach, overlooking the Pacific Ocean - 20 minutes from John Wayne Airport (aka: Santa Ana Airport or Orange County Airport); one hour south of Los Angeles International Airport (LAX); one hour north of San Diego International Airport. Shuttle Service is available to and from the Surf & Sand Hotel. _________________________________________________________________ User presentations, posters and demos: We are scheduling user presentations for MUG '97. Please e-mail requests to support@daylight.com and include a title, name and affiliation and any audio-visual / computer requirements (other than overhead / unix-computer projector). Thanks! _________________________________________________________________ Here is the preliminary agenda: ------------------------------------------------------------------------------- Agenda I (preliminary) Tuesday-Friday: 8:00 Continental breakfast in breakout room 10:30 Coffee, tea, snacks, and discussion 1:00 Group lunch at hotel each day 25 Tuesday 8:30 Overview of Daylight Software Release 4.5 11:00 Reaction databases, New server capabilities 2:00 PM 1 Unscheduled time: talk, hack, demo software, email, hang out on beach, whatever.* 7:00 Collaborations: CAS, MSI, database vendors * Computers and (hopefully!) a T1 internet connection will be available in the break-out room. Check bulletin board for announcements of software demos** and other events. _________________________________________________________________ 26 Wednesday 8:30 New database strategies, New faces, new projects 11:00 Reaction Toolkit, Combinatorial reactions 2:00 User presentations 4:00 User presentations 7:00 Banquet: Banquet on the yacht Wild Goose. Meet in hotel lobby at 5:30 for group transporation (or pick up map). 6:00 open bar, 7-ish dinner. _________________________________________________________________ 27 Thursday 8:30 User presentations 11:00 User presentations 2:00 Demos and hands-on 4:00 Planning session 7:00 Evening free, Hacker session in breakout room _________________________________________________________________ 28 Friday 8:30 Future directions 11:00 Open discussion 2:00 Teardown _________________________________________________________________ See also http://www.daylight.com/meetings/mug97/mug97_agenda.html for an updated agenda. ------------------------------------------------------------------------------- The MUG '97 Banquet will be held on Wednesday evening aboard the luxury Wild Goose Yacht (formerly owned by John Wayne, the actor). Registration fee is $350 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 on-line via the Daylight meetings page at http://www.daylight.com/meetings/. (You will still need to send your fee to be officially registered). You may also e-mail this form to Info@daylight.com, mail registrations fees to DAYLIGHT Corporate Office, 27401 Los Altos, Suite 370, Mission Viejo, CA 92691. Hotel reservations will need to be made directly with the Surf & Sand Hotel at (800) 524-8621, (714) 497-4477 or via fax (714) 497-1092. Ask for the DAYLIGHT MUG’97 Meeting rate - Rooms (single or double) are $135/night + tax. Airport Shuttle reservations can be made in advance (see numbers below) or these shuttle companies can be reached via the courtesy phones at the airports. Following is information about two shuttle companies that we will recommend: 1. Super Shuttle: from John Wayne Airport (call: 714-517-6600, fax 714-517-6633) - rate: $24/1 person & $33/2 people; from Los Angeles Airport (call: 310-782-6600, fax: 310-222-5535), rate: $50/1 person & $59/2 people. 2. Best Shuttle (1-800-499-2378, 310-783-4500, fax: 310-783-4570): from John Wayne Airport (call: ) - rate: $22/1 person & $8 each additional person; from Los Angeles Airport (call: ), rate: $48/1 person & $8 each additional person. If you choose to rent a car, please contact us for directions, if needed. For further information, please e-mail Info@Daylight.com, or call the Corporate Office at (714) 367-9990 or fax (714) 367-0990. See you at MUG '97!!! -The Daylight Krewe. 13 Jan 1997 -------------------------------------------------------------------------------- Daylight MUG '97 Registration Form ---------------------------------- Name ______________________________________________________ Organization ______________________________________________ Email ____________________________ Phone ____________________________ Address ___________________________________________________ ___________________________________________________ ___________________________________________________ Planned days of attendance: Tuesday, February 25 _____ (please check) Wednesday, February 26 _____ Thursday, February 27 _____ Friday, February 28 _____ Would you like to give a talk or poster? If yes, please provide a title and description. Send this completed form with fee to: Daylight CIS, Inc. 27401 Los Altos, #370 Mission Viejo, CA 92691 (714) 367-9990 (714) 367-0990 (fax) ------------------------------------------------------------------------------- Daylight Chemical Information Systems, Inc. info@daylight.com ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Mar 20 14:56:00 EST 1996 From: Date: Wed, 20 Mar 1996 10:27:16 -0800 (PST) To: announce@santafe.edu, chemistry@www.ccl.net Subject: 97.01.06 Modern Concepts in Macromolecular Modeling Hello All (fellow biocomputing educators) - The paper deadline is long past and the hotel reservation assurance is now on a space available basis but PSB still wants your participation: Pacific Symposium on Biocomputing Monday, January 6 through Thursday, January 9, 1997 Ritz Carlton Kapalua, Maui, Hawaii PSB '97 is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. Poster Abstracts will be accepted until November 1, 1996. However, authors of abstracts must be registered and paid by the same day in order to be included in the abstract booklet. Submit abstracts directly to Russ Altman (altman@camis.stanford.edu). Please consult the PSB web site for further information: http://www.cgl.ucsf.edu/psb Our special discussion section on BIOCOMPUTING EDUCATION is still soliciting participation as well. Send me a copy of your abstract as well as Dr. Altman, if it's in the area of education, and you still have time to get an abstract in. Otherwise, if you just want to help out in the discussion, please contact me for more details and a plan of attack. Big thank you's are noted to those individuals that have already submitted abstracts to and volunteered to assist in our Education section: Bruno Gaeta, Tim Littlejohn and colleagues at The Australian National Genomic Information Service: "Teaching practical biocomputing to biologists in Australia" "Web based bioinformatics services in Australia - WebANGIS" Christopher Dubay and William Hersh at Oregon Health Sciences University: "Implementing a curriculum for a Masters of Science program in Medical Informatics that develops biomedical computing skills" and my Co-Director for the PSB '97 Education Section, Susan J. Johns of the VADMS Center at Washington State University: "Biocomputing instruction on a shoe string" We are still hoping to arrange for Dr. Mitchell Sogin of the Woods Hole Marine Biological Laboratory to give our section's introductory talk on how he has developed, organized, and implemented his (along with Dr. Dan Davison of the Univerity of Houston) highly successful and long-running "Workshop on Molecular Evolution" although the certainty of this is contigent on funding availability. Regardless of whether Dr. Sogin can participate or not, we are confident that the PSB 1997 Education section will again be a success and are looking forward to working with you all in Hawaii this January. - Steve Steven M. Thompson Consultant in Molecular Genetics and Sequence Analysis Center for Visualization, Analysis & Design in the Molecular Sciences (VADMS) Washington State University, Pullman, WA 99164-4660, USA AT&Tnet: (509) 335-3179 FAX: (509) 335-9688 INTERnet: thompson@ribozyme.vadms.wsu.edu Call for Papers Modern Concepts in Macromolecular Modeling Pacific Symposium on Biocomputing (http://cgl.ucsf.edu/psb) Ritz-Carlton Kapalua, Maui, Hawaii January 6-9, 1997 Co-chairs Chairs: Jurgen Bajorath, Bristol-Myers Squibb Research Institute Teri E. Klein, University of California, San Francisco The Pacific Symposium on Biocomputing (PSB-97) is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. We are currently soliciting manuscripts for a highly interactive workshop-like session "Modern Concepts in Macromolecular Modeling" and/or abstracts for an accompanying poster session. The session will assess state-of-the-art approaches in the area of macromolecular modeling, in particular protein modeling, to highlight their opportunities, caveats, and limitations. Contributions which introduce or illustrate novel computational methods and which present contemporary applications are equally encouraged. Scientific focal points include: * the development and application of various energy functions for - analysis of the energetics and dynamics of macromolecular structures and their interactions - protein fold recognition - ab initio folding of proteins on the computer - evaluation and assessment of molecular models * techniques to construct protein models in the presence of "twilight zone" sequence similarities such as - analysis of multiple sequences and/or structures - generation of sequence-structure alignments - interactive or automated computer modeling programs Scientific context: While the use of predictive methods to generate and analyze three-dimensional models is increasing, the objectives of such modeling and the problems involved are changing. Classical homology modeling on the basis of significant sequence similarity has more or less introduced macromolecular modeling at times when only a rather limited number of experimentally determined protein structures were available. The scenario has changed dramatically. Many more structures have been determined, and it is a significant task in itself to compare, analyze, and classify these structures. It has become possible to study many intra- and intermolecular interactions in detail, and much effort is currently being spent to understand such interactions in more quantitative energetic terms; be it on the basis of various (free) energy calculations or automated docking procedures. Implications of these studies for drug or protein design are evident. Sequence databases grow at even much faster pace than structural databases, and this is considered a major reason for the increasing interest in modeling. However, popular targets of protein modeling attempts often display, if at all, low or barely detectable sequence similarities to known structures. In these cases, it is difficult to establish structural relationships, even if they exist, and to identify structural templates for modeling. The advent of inverse folding and fold recognition methods has changed the approach to some of these problems. Nevertheless, to apply the results of a fold recognition study, to generate a precise and global sequence-structure alignment, and to actually build a model remains difficult and still requires many subjective decisions. In parallel to novel structure-based or comparative approaches, computational ab initio folding of (small) proteins is, for the first time, successfully performed, albeit at still limited resolution. INSTRUCTIONS FOR AUTHORS PSB '97 will publish peer-reviewed full papers in an archival proceedings. Each accepted paper will be allocated 12 pages in the proceedings volume. Manuscripts adhering to the guidelines set forth on the the PSB web pages will be accepted. Full papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by at least four reviewers. Due dates -------------- May 15, 1996 300 word abstract to bajorath@protos.bms.com June 15, 1996 Five copies of the manuscript August 15, 1996 Notification of accepted papers September 15, 1996 Accepted camera ready manuscripts Five copies of all full papers must be submitted to: PSB-97 c/o Section on Medical Informatics Stanford University Medical School, MSOB X215 Stanford, CA 94305-5479 USA Authors who do not wish to submit a full paper are welcome to submit 1-2 page abstract adhering to the guidelines set forth on the PSB web pages, which will be distributed at the meeting separately from the archival proceedings. Due dates -------------- May 15, 1996 300 word abstract to bajorath@protos.bms.com August 15, 1996 Notification of accepted abstract/poster September 15, 1996 Accepted camera ready abstract Please send abstracts and questions regarding this session to: Jurgen Bajorath Bristol-Myers Squibb Res. Inst. 3005 First Avenue Seattle, WA 98121 bajorath@protos.bms.com klein@cgl.ucsf.edu Tel (206) 727-3612 Fax (206) 727-3602 For more information on the Pacific Symposium on Biocomputing, please see our web site at http://cgl.ucsf.edu/psb or contact: Ms. Sharon Surles PSB Coordinator Interactive Simulations, Inc. 5330 Carroll Canyon Road, Suite 203 San Diego, CA 92121 psb@intsim.com Phone: +1 (619) 658-9782 FAX: +1 (619) 658-9463 --------------------------------------------------------- Molecular Docking: Lead Discovery and Optimization Pacific Symposium on Biocomputing (http://cgl.ucsf.edu/psb) Ritz-Carlton Kapalua, Maui, Hawaii January 6-9, 1997 CoChairs: Dr. Ajay N. Jain and Dr. Will Welch Arris Pharmaceutical Corporation The Pacific Symposium on Biocomputing (PSB-97) is an international, multidisciplinary conference for the presentation and discussion of current research in the theory and application of computational methods in problems of biological significance. We are currently soliciting abstracts for a poster session that will focus on computational techniques for molecular docking applied toward lead discovery and optimization. The rapidly increasing availability of structural information for biologically relevant enzymes and receptors has put molecular docking techniques on the critical path for modern drug discovery. The session is intended to cover both algorithmic aspects of docking and application of docking techniques to drug targets. Particular emphasis in the algorithmic area will be on methods for flexible docking, novel scoring functions, and on methods for protein analysis and characterization. Emphasis in the application areas will be on real-world use of docking techniques and assessment of their value as lead discovery and optimization tools. Contributions which introduce or illustrate novel computational methods and which present contemporary applications are equally encouraged. INSTRUCTIONS FOR SUBMISSIONS The Molecular Docking session will be a poster session with an opportunity for semi-structured discussion. We request submission of abstracts of up to two pages adhering to the guidelines set forth on the PSB web pages, which will be distributed at the meeting separately from the archival proceedings. Important dates ------------------------------------------------------------------------ August 15, 1996 1-2 page abstract due August 31, 1996 Notification of accepted abstracts Submissions to this session or questions may be sent either electronically (preferred) or by standard mail to: Dr. Ajay N. Jain OR Dr. Will Welch Arris Pharmaceutical Corporation 385 Oyster Point Blvd., Suite 3 South San Francisco, CA 94080 jain@arris.com, welch@arris.com Tel (415) 829-1016 (Jain), x1014 (Welch) Fax (415) 829-1001 For more information on the Pacific Symposium on Biocomputing, please see our web site at http://cgl.ucsf.edu/psb or contact: Ms. Sharon Surles PSB Coordinator Interactive Simulations, Inc. 5330 Carroll Canyon Road, Suite 203 San Diego, CA 92121 psb@intsim.com Phone: +1 (619) 658-9782 FAX: +1 (619) 658-9463 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] Conference Announcement And Call for Papers BIOPOLYMER STRUCTURES: WHERE DO THEY COME FROM? WHERE ARE THEY GOING? EVOLUTIONARY PERSPECTIVES ON BIOPOLYMER STRUCTURE AND FUNCTION A Seminar Track in the Second Pacific Symposium on Biocomputing January 6-9, 1997 Ritz-Carlton Kapalua, Maui, Hawaii info at: http://www.dkfz-heidelberg.de/tbi/people/bornberg/psb2/eop.html Biological macromolecules are the result of eons of evolution. In order to understand these macromolecules, it is necessary to understand the evolutionary pressures that determined their current form. Conversely, the properties of these macromolecules encode this heritage, and can provide insight into the process of evolution. The effort to understand, reconstruct and simulate the evolution of biopolymers, including their structure and function, has become a key task involving such diverse fields as evolutionary biology, molecular biology, structural biology, biophysical chemistry, and bio-informatics. This track, part of the Second Pacific Symposium on Biocomputing, invites scientists from related disciplines to present original papers that discuss new techniques, theories, insights and approaches for understanding the evolution of biopolymers. We welcome papers describing results from a wide range of possible methodologies, including analyses of the databases of biomolecular sequences and structures, simple conceptual and computational evolutionary models, and computational perspectives on experimental results. DEADLINES Submission of Full Papers: July 1 Notification of Acceptances: August 22 Camera ready copy due: September 15 Conference: January 6-9, 1997 Further Information concerning possible topics, literature and organisation of the conference can be obtained from the web: http://www.dkfz-heidelberg.de/tbi/people/bornberg/psb2/eop.html For questions about the symposium track and about possible manuscript submissions, please contact the track organizers: Erich Bornberg-Bauer, German Cancer Research Center Tel.: (+49 - 62 21) 42 - 27 25 Fax.: (+49 - 62 21) 42 - 28 49 email: bornberg@dkfz-heidelberg.de , erich@santafe.edu Richard A. Goldstein, University of Michigan tel: (+1 - 313) 763 - 80 13 fax: (+1 - 313) 747 - 48 65 email: richardg@chem.lsa.umich.edu For general questions about the conference, contact the conference coordinator: Sharon Surles, IS, Inc., phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 email: psb@intsim.com url: http://cgl.ucsf.edu/psb/psb.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mailh@comp.bioz.unibas.ch Thu Mar 14 18:55:00 EST 1996 Date: Thu, 14 Mar 1996 09:58:38 -0800 (PST) From: "Steven M. Thompson" To: manypeople Subject: 97.01.06 Pacific Symp on Biocomputing Education Session CFP Dear Colleague, Please find enclosed a "Call for Participation" for the upcoming educational issues session to be held as part of the 1997 Pacific Symposium on Biocomputing (PSB '97). We are very excited about this meeting and about our session. We hosted a similar session at PSB '96 that was favorably received and generated a considerable amount of interest. To the best of our knowledge no other meetings on computational approaches to molecular biology provide a forum on educational issues, yet this is and will remain an extremely important and relevant topic in this field. Please take a few minutes to fill out and return the enclosed questionnaire if you didn't do it for us last year. We would especially like your comments regarding what you think are the most important issues in biocomputing education. Plan to submit a paper or poster if you can, but at least mark the meeting on your calendar and consider joining us in Hawaii next year. Regards, Susan J. Johns and Steven M. Thompson +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++ A Call For Participation: BIOCOMPUTING EDUCATION II: FURTHER CHALLENGES AND OPPORTUNITIES "The Workshop Setting" Pacific Symposium on Biocomputing Hawaii - January 6-9, 1997 Ritz Carlton Kapalua on Maui Session Chairs: Susan J. Johns and Steven M. Thompson Center for Visualization, Analysis and Design in the Molecular Sciences (VADMS) Washington State University Pullman, WA 99164-1224 phone: (509) 335-0424 & 335-0533 FAX: (509) 335-9688 & 335-0540 e-mail: prcadams@ribozyme.vadms.wsu.edu thompson@ribozyme.vadms.wsu.edu We invite participation in the 1997 Pacific Symposium in Biocomputing (PSB '97) Educational Issues Session. The PSB '97 Biocomputing Education Session will focus on "the workshop format: How to fund, organize, and implement for success." We particularly want to encourage the submission of manuscripts and poster abstracts covering various aspects of delivering workshops within any subspecialty of biocomputing; however, we do not wish to discourage the submission of general works in all manners of biocomputing education as well. Please refer to our World Wide Web pages on this field for an overview of some of the many resources available (http://ribozyme.vadms.wsu.edu/~vadms/teach.html). At present there is little defined curricula for computational molecular biology. Although specific individuals have developed courses or workshops, educational materials such as textbooks or laboratory exercises 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. Recognizing this need for an educational forum, the Pacific Symposium on Biocomputing has once again included our session on biocomputing education as part of its overall program. Our hope is that this session will further serve as an important node with regard to the dissemination of educational materials, information, and approaches in this field. Our session will be structured to encourage the open exchange of information regarding teaching philosophies, teaching materials, and teaching experiences --- "how" to teach biocomputing --- especially using the workshop format, between all participants. It will consist of a poster session plus an hour long discussion forum with a panel consisting of individuals who have presented successful biocomputing workshops. We will also nominate the best paper submitted to our session for possible oral presentation during a general session. The PSB conference co-chairs will select a manuscript from the nominated papers submitted by each session for these oral presentations. We further hope to organize informal discussion groups to be held periodically throughout the conference. We feel that this is particularly important in order to help overcome many participants' inertia regarding intragroup conversation. Submissions: We encourage you to submit full technical papers on biocomputing education, particularly using the workshop format, to be included in a standard refereeing process. Submitted papers will be peer reviewed by at least three independent referees. Those papers that are accepted will be published in an archival proceedings. The papers are restricted to 12 pages; PSB format templates will be provided. We envision that such papers could range from philosophical discussions on biocomputing education to the nuts-and-bolts of particular workshops that are enjoying significant success. As mentioned above, we will select one manuscript from the accepted papers for possible oral presentation. Authors who do not wish to submit a peer-reviewed paper are encouraged to submit a poster abstract. These abstracts will not be published in the proceedings. However, they will be distributed to all attendees as a separate volume. Furthermore, all abstract authors will have the opportunity to display their posters and/or deliver live computer demonstrations. We also envision that many of the discussion forum panelists will be from this group as well as from those whom have submitted papers. If you have been involved in presenting biocomputing technigues within a workshop format, please indicate in your submission whether you would be interested in serving on this panel. Even if you do not want to submit anything officially to the session, we hope that you will be able to attend and participate in the conference. Bring your outlines, syllabi, laboratory exercises, videotapes, or any other instructional means, as well as your ideas to share among the participants. We want your involvement. General Conference Description: PSB '97 will be held January 6-9, 1997, and will be the 4th consecutive annual meeting (inclusive of HICCS 94-95 biocomputing subsection) devoted to the broad domain of computational biology, with an emphasis in the data-rich area of molecular biology. PSB '96 attracted 145 participants from throughout the world. PSB is one of the oldest, continously held meetings devoted to the biology/computer science interface and is distinguished from other conferences in this domain by its emphasis on tool development. Please refer to the PSB World Wide Web pages (http://cgl.ucsf.edu/psb/) for an announcement of the upcoming meeting, and the last meeting's announcement, attendee listing, and delivered papers (many available in PostScript format for downloading). Important specific features of this conference are: 1. organization of the meeting is by the participants themselves, who submit proposals for sessions that are then selected by the organizing committee; 2. the chosen session chairs issue calls for papers for their respective sessions and then oversee the review of the submitted papers; 3. invitations to give oral presentations in the various sessions are predicated upon the acceptance of peer-reviewed manuscripts; 4. the accepted papers are published as a hardbound conference proceedings (PSB'96, ISBN 981-02-2578-4); 5. an electronic version of the conference proceedings is also available; 6. live software demonstrations across a broad domain of biology are featured; and 7. an educational issues forum is included within this research meeting. The teaching of computational biology and molecular biology are in their formative stages; this educational forum can play a pivotal role in the development of this field. About 20 proposals for sessions were submitted to the organizing committee for PSB '97; these were pared down to include at least the following six topical areas: 1) intelligent databases for molecular biology; 2) recent developments in visualization; 3) molecular evolution; 4) analysis and prediction of protein structure; 5) new directions in molecular dynamics, including quantum mechanical/molecular mechanical hybrid systems; 6) educational issues, particularly using the workshop format. Key dates: Immediate -- Return of questionnaire July 1 -- Manuscripts and poster abstracts due (extensions allowed by arrangement) August 15 -- Review process must be finished September 15 -- Final, camera ready copy, due +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++= +++++ Pacific Symposium on Biocomputing --- Educational Issues Questionnaire (We sent out a similar questionnaire last year; if you filled it out then, there is no need to repeat the work, unless you want to update some sections --- we have your data on file. Thanks.) 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 1997 meeting as one: o Who would submit a paper or poster abstract by July 1 describing course, workshop, or curriculum issues, and who would subsequently attend the meeting to present the poster or paper (oral paper presentation - if nominated by us and chosen for delivery by PSB organizing committee); (yes or no): if yes, tentative title, and whether you wish to submit in paper or poster format: o Who would plan to attend the meeting, participate in the panel discussion, the software demonstrations, and the poster session on educational issues, but who would not submit a paper or poster; (yes or no): o 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 limited funds available to support participants, please indicate whether you would require financial support to attend the meeting. Funds would be absolutely required, yes or no: Please e-mail the filled-out questionnaire to: thompson@ribozyme.vadms.wsu.edu or FAX to: (509) 335-9688 or snail-mail to: Steve Thompson Washington State University VADMS Center Pullman WA 99164-1224 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Thu Jun 27 10:28:00 EDT 1996 Message-ID: <31D28EF2.7D35@physnet.phys.wits.ac.za> Date: Thu, 27 Jun 1996 15:38:58 +0200 From: Daniel Joubert Organization: University of the Witwatersrand To: chemistry@www.ccl.net Subject: 97.01.20 Summer School, Density Functionals: Theory and Applications The Tenth Chris Engelbrecht Summer School in Theoretical Physics will be held from 20 to 29 January 1997 near Cape Town in South Africa. The theme is 'Density Functionals: Theory and Applicitons'. For more information send an email message to with subject 'information' to: dftsa@physnet.phys.wits.ac.za or point your browser to: http://sunsite.wits.ac.za/wits/fac/science/physics/dftsa.html Daniel Joubert joubert@physnet.phys.wits.ac.za [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From scistra@frodo.cs.sandia.gov Sat Apr 13 18:33:00 EDT 1996 Date: Sat, 13 Apr 96 16:32:42 MDT From: scistra@cs.sandia.gov (Sorin C. Istrail) Message-Id: <9604132232.AA05598@frodo.cs.sandia.gov.noname> To: chemistry-request@www.ccl.net Subject: 97.01.20 1st Ann. Inter. Conf. Comp. Molec. Biol. **** New Submission Deadline: August 10, 1996 **** CALL FOR PAPERS FIRST ANNUAL INTERNATIONAL CONFERENCE ON COMPUTATIONAL MOLECULAR BIOLOGY (RECOMB 97) January 20-22, 1997 Eldorado Hotel Santa Fe, New Mexico Sponsored by Association for Computing Machinery with support from SLOAN Foundation US Department of Energy http://www.cs.sandia.gov/recomb97 > From scistra@frodo2.cs.sandia.gov Thu Nov 7 20:42 EST 1996 Please call the ElDorado hotel and make your reservation AS SOON AS POSSIBLE. This is a four-star and four-diamond hotel and we have a limited number of rooms avaiblable. ElDorado will direct the overflow to another hotel. ELDORADO HOTEL RESERVATIONS INFORMATION **** A four-star, four diamond-hotel **** Phones: 1-800 955-4455 505-988-4455 Fax: 505-995-4544 (reservations only) Webpage: http://www.eldoradohotel.com Email: rez@eldoradohotel.com Room Rates: Single/double $85 Sunday(1/19), Monday(1/20), Tuesday(1/21), Wednesday(1/22), Thursday(1/23), Friday(1/24) Saturday (1/25) Single/Double $135 Saturday(1/18) (For comparison, if reservations are not made at the RECOMB97 group rate, the average single/double rate would be $144 for these types of rooms.) RECOMB97 REGISTRATION INFORMATION A registration form can be obtained from the conference web page http://www.cs.sandia.gov/recomb97 Advanced Registration ACM Member Non-ACM Member $285 $360 Late/On-site Registration (After December 12) ACM Member Non-ACM Member $360 $435 Full time student Advanced Registration $160 Late/On-site Registration (After Decemebr 12) $210 Registration fee includes: one copy of the proceedings, four lunches, eight coffee breaks, and a banquet ticket. Student registration fee includes all of the above except the banquet ticket. For more information check out the conference web page http://www.cs.sandia.gov/recomb97 or contact Sorin Istrail RECOMB97 Conference Chair Sandia National Laboratories Massively Parallel Computing Research Laboratory MS 1110 Albuquerque, NM 87185-1110 Phone: (505) 845-7612 Fax : (505) 845-7442 Secretary: (505) 845-7432 Email: scistra@cs.sandia.gov www : http://www.cs.sandia.gov/~scistra The First Annual Conference on Research in Computational Molecular Biology (RECOMB 97), co-sponsored by the SLOAN Foundation, the Association for Computing Machinery (ACM) and US Department of Energy will be held in Santa Fe, New Mexico, January 20--22, 1997. Papers reporting on original research (both theoretical and experimental) in all areas of computational molecular biology are sought, including surveys of important recent results/directions. Typical but not exclusive topics of interest include: - Genomics - Molecular sequence analysis - Recognition of genes and regulatory elements - Molecular evolution - Protein structure - Combinatorial libraries and drug design - DNA computing ABSTRACT SUBMISSION: Authors are requested to send 10 copies (preferably two sided copies) of a detailed extended abstract (5-10 pages) to: Professor Michael Waterman RECOMB 97 Program Chair University of Southern California Department of Mathematics, DRB 155 Los Angeles, CA 90089-1113 An abstract must be received by August 10, 1996. This is a firm deadline. Simultaneous submission to another conference or journal is allowed. CONFERENCE PROCEEDINGS: The extended abstracts for the Conference will be published by ACM Press and will be available at the Conference. A selection of the accepted extended abstracts in their final journal versions will be invited to appear in a special issue of the Journal of Computational Biology devoted to RECOMB 97. NOTIFICATION: The conference submissions will be refereed by the program committee. Authors will be notified of acceptance or rejection by a letter mailed on or before October 10, 1996. A final copy of each accepted paper is required by November 10, 1996. An author of each accepted paper is expected to attend the Symposium and present the paper; otherwise alternative arrangements should be made to have the paper presented. Limited financial support for the authors of the accepted papers will be available. ABSTRACT PREPARATION: An abstract should start with a succinct statement of the problem, the results achieved, their significance and a comparison with previous work. This material should be understandable to nonspecialists. A technical exposition directed to the specialist should follow. The length, excluding cover page and bibliography, should not exceed 10 pages. The manuscript should be easy to read, preferably using 11 point font size on U.S. standard 8 1/2 by 11 inch paper. If authors believe that more details are necessary to substantiate the claims of the paper, they may include a clearly marked appendix. An E-mail address for the contact author should be included. Conference Events THE STANISLAW ULAM MEMORIAL COMPUTATIONAL BIOLOGY ADDRESS. The Banquet of the Conference will host the Stanislaw Ulam Memorial Lecture awarded by RECOMB to a scientist who has made major contributions in the computational aspects of the field. Dr. Eric Lander (MIT) will be delivering the first Stanislaw Ulam Address. THE DISTINGUISHED CONFERENCE LECTURE. The conference will start with the Distinguished Conference Lecture awarded by RECOMB to a scientist who has made major contributions in the biological aspects of the field. Dr. Rich Roberts (New England Biolabs), the 1994 Nobel Laureate will be delivering the Distinguished Conference Lecture. THE DISTINGUISHED NEW TECHNOLOGIES LECTURE. A lecture describing emerging, new technologies will be delivered by Dr. Robert Lipshutz (Affymetrix). BEST PAPER BY A YOUNG SCIENTIST AWARD. This award will be given to the best paper written solely by one or more recent graduates or students. An abstract is eligible if all authors are recent graduates (within 2 years from Ph.D.) or full-time students at the time of submission. This should be indicated in the submission letter. The program committee may decline to make the award or may split it among several papers. STEERING COMMITTEE: Sorin Istrail (Sandia National Laboratories) Richard Karp (University of Washington) Thomas Lengauer (GMD-SCAI, Germany) Pavel Pevzner, RECOMB General Chair (University of Southern California) Ron Shamir (Tel-Aviv University, Israel) Michael Waterman, RECOMB General Chair (University of Southern California) PROGRAM COMMITTEE MEMBERS: Steven Altschul (National Center for Biotechnology Information) Bonnie Berger, Publication Chair (MIT) Ken Dill (University of California San Francisco) Martin Farach (Rutgers University) Phil Green (University of Washington) Sorin Istrail, Conference Chair (Sandia National Laboratories) Richard Karp (University of Washington) Martin Karplus (Harvard University) Thomas Lengauer (GMD-SCAI, Germany) Webb Miller (Pennsylvania State University) Gene Myers (University of Arizona) Maynard Olson (University of Washington) Pavel Pevzner, (University of Southern California) Rich Roberts (New England Biolabs) David Sankoff (University of Montreal) Ron Shamir (Tel-Aviv University, Israel) Temple Smith (Boston University) Terry Speed (University of California Berkeley) Gary Stormo (University of Colorado) Martin Vingron (German Cancer Center) Tandy Warnow (University of Pennsylvania) Michael Waterman, Chair of the Program Committee (University of Southern California) Bruce Weir (North Carolina State University) The PMMB Meeting exploring the applications of statistics in molecular biology will be held in Santa Fe on January 14-19, 1997, just preceding RECOMB 97. Contact Sylvia Spengler sylviaj@violet.berkeley.edu (510)643-7799 for further information. LOCAL ARRANGEMENTS COMMITTEE: William Hart (Sandia National Laboratories), Chris Fields (National Center for Genome Resources), Sylvia Spengler (Coordinator with the PMMB Conference). Information about local arrangements can be obtained by consulting the conference web page http://www.cs.sandia.gov/recomb97 or from the Conference Chair: Sorin Istrail Sandia National Labs Department 9423, MS 1110 Albuquerque, NM 87185-1110, USA phone: (505) 845-7612 fax: (505) 845-7442 scistra@cs.sandia.gov http://www.cs.sandia.gov/~scistra [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From perera@qtp.ufl.edu Tue Nov 26 17:45:00 EST 1996 From: "Ajith Perera" Date: Tue, 26 Nov 1996 17:45:18 -0500 Message-Id: <199611262245.RAA14576@visi4.qtp.ufl.edu> To: chemistry@www.ccl.net Subject: 96.01.12 Aces II workshop ********************************************************************** Dear Colleague: We are pleased to announce an ACES II Workshop, conducted by authors of the program, that will be held from January 12-15, 1997, at the University of Florida in Gainesville, Florida. Through a cooperative agreement with IBM., the workshop will be conducted on IBM 39H or equivalent. Further details are on the attached announcement or our web site (http://www.qtp.ufl.edu/ Aces2/wkshp) To take advantage of inexpensive plane fares that include a Saturday night stay, we have scheduled the workshop for Sunday through Wednesday, January 12-15, with your potential arrival on Saturday, January 11, 1997 and start of workshop will be Sunday afternoon. Recommended departure is on Thursday, January 16, 1997. The workshop is a "hands on course" which provides an opportunity to run a wide variety of calculations for various properties. The "hands on" lab experience will be coupled with a few overview lectures. We also devote time to hear about your research problems and try to assist you in using ACES II to help solve them. Social events include a welcoming cocktail/buffet Sunday evening and dinner Wednesday evening. Tuition, a group dinner, refreshments and detailed lecture notes, is at an inclusive $500.00 per person. Enrollment will be limited to 24 participants, housed at the Reitz Union on the University of Florida campus. Please make your own reservations at the Reitz Union Hotel (352-392-2151), but we will gladly assist. We have reserved a block of rooms for participants ranging from $38.00 to $50.00 per night. (Please refer to the ACES II Workshop when you make your reservations.) Although the course is intense, companions are invited to accompany a participant by payment of an additional $50.00 to cover the social affairs. If you are interested in registering for our workshop, please contact Kathy Fuller in my office at (352) 392-1598 or by e-mail (fuller@qtp.ufl.edu) as soon as possible. Reservations are on a first-come basis. The registration form plus a check or purchase order payable to the University of Florida Research Foundation will be required by December 30, 1996, and should be sent directly to me at the Quantum Theory Project, P.O. Box 118435, University of Florida, Gainesville, FL 32611-8435 We hope that you or some of your colleagues will find our course to be of interest. If we can provide any further information, please contact us Sincerely Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * ACES II WORKSHOP January 12-15, 1997 - University of Florida - Gainesville, Florida Advanced Concepts in Electronic Structure II (ACES II) is a very fast, easily used program directed at high-level, correlated, ab initio studies of molecules. It offers the most modern methods based upon coupled-cluster (CC) theory and its finite-order, many-body perturbation theory (MBPT=MP) approximations; all augmented by analytical gradients; as well as density functional theory (DFT). The program offers many unique, recently developed methods that open new vistas for application (See course text for a summary of many ACES II applications, R. J. Bartlett and J.F. Stanton, "Application of Post-Hartree-Fock Methods: Atutorial ," in Reviews of Computational Chemistry, 5, P. 65, eds. D. Boyd and K. Lipkowitz, VCH publishers, New York, NY, (1994). All correlated calculations exploit symmetry through D2h, making the program unusually fast for applications to symmetric molecules. With the cooperation of IBM, this "hands-on" workshop will demonstrate how to perform correlated ACES II applications for the following topics: Energies, Molecular Structures, and Vibrational Spectra Electronic Excited States and UV-vis Spectra NMR Shielding Constants NMR Spin-Spin Coupling Constants Photoelectron Spectra Molecular Properties, like Moments, Spin Densities, Field Gradients, etc. Polarizabilities and Hyperpolarizabilities Transition State Searches and Activation Barriers Visualization of Molecular Densities and Related Quantities And many other topics... All the above apply the newest techniques based on coupled-cluster (CC) theory, including triple excitations, with restricted, restricted open shell, unrestricted, and quasi-restricted (RHF, ROHF, UHF, QRHF) reference functions with analytical gradients; for excited states, the new equation-of-motion coupled-cluster (EOM-CC) theory and the two-determinant (TD-CC) theory; for ionization and electron attachment processes (EOM-IP CC and EOM-EA CC); for first-order properties, the CC/MBPT "relaxed density" approach; and for second-order properties, EOM-CC. The methods are described in overview lectures followed by supervised applications on IBM 39H or equivalent designed to illustrate the approach. Time is also provided to enable you to investigate your own applications with expert assistance. We also address topics like computer resource management. Attendance is limited to 24 people on a first-come basis. For further information: Rodney J. Bartlett Quantum Theory Project University of Florida P. O. Box 118435 Gainesville, FL 32611-8435 (904) 392-1597 or aces2@qtp.ufl.edu or our web site http://www.qtp.ufl.edu/Aces2/wkshp [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Thu Jan 23 13:53:00 EST 1997 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9701231953.ZM6855@eros.ccc.uni-erlangen.de> Date: Thu, 23 Jan 1997 19:53:17 +0100 Reply-To: wdi@eros.ccc.uni-erlangen.de To: chemistry@ccl.net Subject: 97.03.03 Workshop Announcement This is an announcement for an interdisciplinary workshop titled Multimedia in Science It will be held in Wuerzburg, Germany, in March 1997 and most lectures are in German. For those who are interested in participating, here is the full announcement: -------------------------------------------------------------------------- Ankuendigung des 3. gemeinsamen IuK-Workshops der vier Fachgesellschaften DMV, DPG, GDCh und GI in Assoziation mit der DGfE und der DGS in Wuerzburg, 3-5. Maerz 1997 ----------------------------------------------------------- Nach den erfolgreichen Workshops der vergangenen zwei Jahre ("Neue Wege der wissenschaftlichen Information und Kommunikation", Berlin 1995, und "Neue Medien in den Wissenschaften", Muenchen 1996) veranstalten die im Rahmen einer Kooperationsvereinbarung als IuK-Kommission (Information und Kommunikation) zusammengeschlossenen Fachgesellschaften ihren dritten gemeinsamen Workshop mit dem diesjaehrigen Thema ******************************** Multimedia in den Wissenschaften ******************************** 1997 liegt die Durchfuehrung der Tagung in den Haenden der GDCh. -------------------------------------------------------------------- Unter der URL http://schiele.organik.uni-erlangen.de/cic/IuK97/ liegen Webseiten mit weiteren Informationen und dem vorlaeufigen Programm auf. Bei Interesse an der Teilnahme melden Sie sich bitte baldmoeglichst bei der GDCh-Geschaeftsstelle an. Alles weitere auf der Eingangsseite. Kurzvortraege (15 min) oder Poster ueber interessante Multimedia-Projekte in der Wissenschaft koennen noch angenommen werden. Wenn Sie Interesse an einer Praesentation haben, wenden Sie sich bitte an W. D. Ihlenfeldt (wdi@torvs.ccc.uni-erlangen.de) -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Jan 17 18:17:00 EST 1997 Date: Fri, 17 Jan 1997 10:46:36 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: 97.03.03 Advancing New Lead Discovery The final program for The 1997 Charleston Conference is reproduced below: ========================================================== The 1997 Charleston Conference Advancing New Lead Discovery March 3-5, 1997 Wild Dunes Resort Isle of Palms, South Carolina [ ========================================================= ] At one time, pharmaceutical scientists studied the function and structure of a novel biological target and spent years identifying and optimizing a lead candidate. Over the past few years, competitive pressures have forced research to become more efficient. Emerging new technologies such as genomics, gene sequencing, transgenic animals, and molecular biology have afforded large numbers of novel, clinically relevant biological targets. High throughput screening and combinatorial chemistry have been used to rapidly identify and optimize leads for these targets. Additionally, the complementary techniques of computational chemistry and cheminformatics have been used to successfully leverage research information. The invited lectures and round-table discussions to be held over two and one-half days will focus on the successful integration of these technologies in new lead discovery and development. Participants will explore the ways in which the industry is increasing the productivity of the discovery process. The outstanding group of invited session chairs and speakers who will lead the meeting are listed below. Monday, March 3 Opening Address 8:30 - 9:30 Gerald Maggiora Director, Computer-Aided Drug Discovery Pharmacia & Upjohn Title: Data Information and Knowledge Flow in Discovery Research Bioinformatics Session Chair: Michael N. Liebman Director, Bioinformatics and Genomics Vysis, Inc. 9:30 - 10:30: Michael W. Retsky Associate Professor, University of Colorado and Scientific Director, OncoMetics, Inc. Title: Computer Model Predicts Long-term Maintenance Chemotherapy is Possible in Breast Cancer: Clinical Trial at Five Year Point 10:30 - 11:30: Frank Tobin Assistant Director, Scientific Computing Consulting SmithKline Beecham Title: Phenomenologically Modeling Disease: Tumor Heterogeneity and Progression 11:30 - 12:30: Michael N. Liebman Director, Bioinformatics and Genomics Vysis, Inc. Title: Qualitative Reasoning About Disease Processes: An Integrated Perspective Lunch Break Combinatorial Chemistry Session Chair: Michael Pavia Vice President, Cambridge Research Sphinx Pharmaceuticals, A Division of Eli Lilly and Company 1:30 - 2:30: William Hoekstra Principal Scientist RW Johnson Pharmaceutical Research Institute Title: Solid Phase Parallel Synthesis: Lead Development of Novel Receptor Antagonists 2:30 - 3:30: Stephen W. Kaldor Head, Combinatorial Chemistry Lilly Research, Eli Lilly and Company Title: Drug Discovery Using Combinatorial Chemistry: From the Test Tube to the Clinic 3:30 - 4:30: Peter Myers Chief Operating Officer CombiChem, Inc. Title: A Rapid and Reliable Methodology for Drug Discovery Using Informative Compound Libraries 4:30 - 5:30: Alex Polinsky Vice President and Chief Scientific Officer Alanex Corporation Title: Integration of Combinatorial Chemistry into the Drug Discovery Process Dinner: A Taste of Charleston (Sponsored by Network Science Corporation) Tuesday, March 4 High Throughput Screening Session Chair: John P. Devlin President and Chief Executive Officer ARRT International and MicroBotanica, Inc.) 9:00 - 10:00: John Babiak Associate Director, Robotics and Automation Wyeth-Ayerst Research Institute Title: Positive Impacts of Automation on the Drug Discovery Process 10:00 - 11:00: Jonathan Cook Technical Manager, High Throughput Screening Group Procter & Gamble Pharmaceuticals Title: Establishing High Throughput Screening Core Facility at Procter & Gamble Pharmaceuticals 11:00 - 12:00: Harry Stylli Senior Director, Screening Technologies Aurora BioSciences Title: An Integrated Approach to Ultra High Throughput Screening: From Gene to Lead Lunch Break Computational Chemistry Session Chair: Christine Humblet Senior Director, Biomolecular Structure and Drug Design Section Parke-Davis Research, Warner-Lambert 1:00 - 2:00: Bob McDowell Senior Scientist Genentech Title: Structure-Based Design From Protein-Protein Interfaces: New Paradigm or Fools Errand 2:00 - 3:00: Dennis Underwood Associate Director, Molecular Systems Merck Research Laboratories Title: G-Protein Coupled Receptors: Agonism and Antagonism 3:00 - 4:00: Jean-Pierre Wery Head, Computational Chemistry and Molecular Structure Research Lilly Research Laboratories, Eli Lilly and Company Title: Design of Potent and Selective Inhibitors of Human Non-Pancreatic Secretory Phospholipase A2 4:00 - 5:00: Scott Dixon Associate Director SmithKline Beecham Pharmaceutical Research and Development Title: Perspectives on the Direction of Docking, Databases and Diversity Wednesday, March 5 Cheminformatics Session Chair: Allen B. Richon Vice President and Chief Science Officer Network Science Corporation 9:00 - 10:00: Jon S. Mason Head, Computer-Assisted Drug Design Rhone-Poulenc Rorer, Inc. Title: Aspects of Pharmacophoric Diversity 10:00 - 11:00: Robert S. Pearlman Professor, College of Pharmacy University of Texas at Austin Title: Novel Software for Combinatorial Chemistry & Chemical Diversity 11:00 - 12:00: David Spellmeyer Associate Director, Computational and Biophysical Chemistry Group Chiron Corporation Title: Computational Approaches to Combinatorial Libraries Close of the Conference Accommodations The Wild Dunes conference center offers a variety of activities including two world class golf courses, several tennis courts, and a heated pool. Housing will be available beginning Saturday, March 1. To facilitate a lively exchange of ideas with colleagues in a casual setting, attendance at this meeting will be limited. Please use the form below to submit your registration. Housing for the meeting is available in the Boardwalk Villas at the Grand Pavilion. These turn-of-the-century style homes, feature an open area (entrance, balcony, living room, kitchen, dining room, washer and dryer) and three completely private rooms each of which is accessed by a central staircase. All rooms include separate key entry, private bath, individual phone line with voice mail, cable television and a coffee maker. Network Science has reserved a block of these rooms at a special conference rate of $79/night plus tax and service charges. Special rental arrangements can be made for attendees traveling with families. Other Information Payments: The conference registration fee is $895 ($695, academic). This includes all breakfasts, lunches, refreshments, and the conference workbook. Payments should be in the form of personal or company check made payable to Network Science Corporation (EIN: 57-1038302). Accommodations: Registration forms must be completed to reserve conference space. A limited block of rooms has been reserved with the conference center at a special discounted rate for attendees. To secure your accommodations, please remit a deposit equivalent to one night's rate with your registration fee. The single-room discounted rate is $79 per night plus taxes and service charges. Three bedroom ($237/night plus taxes and service charges) and four bedroom ($316/night plus taxes and service charges) houses are available for families. Contact Network Science if you have any questions (E-mail: netsci@awod.com). Cancellations: All cancellations will be subject to a $200 administration fee. In order to receive a prompt refund, your notice of cancellation must be received in writing (by letter or fax). The registration may be transferred to another member of your organization for attendance at this meeting. In the event of a conference cancellation, Network Science Corporation assumes no liability for non-refundable transportation costs, hotel accommodations or additional costs incurred by registrants. [===========================================================] Registration Form Meeting and Housing Please Note: This electronic form will reserve your space at the Charleston Conference. In order to guarantee your reservation, please send your payment and registration form to Network Science at: Network Science Corporation 412 Carolina Blvd. Isle of Palms, SC 29451 Tel: 803-886-8775 Fax: 803-886-5924 E-mail: netsci@awod.com Registration Form Meeting and Housing Name: ___________________________________________________________ Title: __________________________________________________________ Department: _____________________________________________________ Company: ________________________________________________________ Address: ________________________________________________________ ________________________________________________________ City: ____________________________ State: _____ Code: __________ Country: _________________________ Phone: _________________________ Fax: ______________________ Home Phone: _______________________________ E-mail address: ___________________________ Arrival Date (check in 4:00 p.m.) ________________________ Departure Date (check out 11:00 a.m.) _____________________ Do you need shuttle service from the airport to Wild Dunes? Arrival Time: _______________________________ Number of people in your party: _______________________ Registration fee: Commercial ($895) _____ Academic ($695) _____ Please select your choice of accommodations from the options listed below: Type of Unit Rate per Night Selection Boardwalk Room single or double $79.00** _____ 3 Bedroom Boardwalk Home $237.00** _____ 4 Bedroom Boardwalk Home $316.00** _____ **Plus 6% South Carolina State Sales Tax, 5% South Carolina Accommodations Tax and a 15% Service Charge All accommodations require a three night minimum stay. A deposit equal to one night's stay ($79, $237, or $316) is due with registration to secure your reservation. All reservations should be made as early as possible in order to guarantee specific accommodations and group rates. Please note that Wild Dunes is comprised of privately owned villas; therefore, bedding arrangements are not standardized as in hotels. Boardwalk suites are comprised of three or four bedrooms. If you wish to share a suite with colleagues, please include their names and affiliations. Colleague Affiliation ______________________________ ______________________________ ______________________________ ______________________________ ______________________________ ______________________________ Your advance deposit will be applied to your account or be returned with 14 days notice should cancellation be necessary. Should you cancel less than 14 days before arrival, or fail to cancel a reservation, your one night's deposit will be forfeited. If you have any questions about the meeting that you would like to have answered before you register, please use this e-mail link and give us you name, e-mail address, telephone number, and question. We will contact you as quickly as possible. If it is more convenient, please print this registration form and FAX it to Network Science at (803)886-5924 or mail it to: Network Science Corporation 412 Carolina Blvd Isle of Palms, SC 29451 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Thu Jan 2 14:28:00 EST 1997 From: "Goodin, Bill" To: chemistry@ccl.net Subject: 97.03.10 "Java/JavaScript for Science and Engineering Problems" Date: Thu, 2 Jan 1997 11:26:00 -0800 On March 10-14, 1997, UCLA Extension will present the short course, "Java/JavaScript Applied to Scientific and Engineering Problems", on the UCLA campus in Los Angeles. The instructors are Bruce Chapman, PhD, Member Technical Staff, Jet Propulsion Laboratory (http://southport.jpl.nasa.gov), and Victor B. Taylor, MSEE, Member Technical Staff, Jet Propulsion Laboratory (http://airsar.jpl.nasa.gov). Course topics include: Java: objects, primitives, classes; simple I/O, AWT, GUI; applets vs. applications; file management; streams and threads; networking; graphics, animation, audio; databases. JavaScript: arrays, loops, debugging, interfaces/plugins; Security, net-based operating systems. This course features extensive lab time which is devoted to exercises to demonstrate functionality and usage of the Java and JavaScript languages for science and engineering applications. The course should enable participants to: o Develop their own Java applets and applications o Develop their own JavaScript enhanced web pages o Develop an understanding of how Java and JavaScript may be applied to a variety of science and engineering problems. Prerequisite C and/or C++ programming experience is required, as well as a familiarity with the World Wide Web. The course fee is $1495, which includes extensive course materials. These materials are for participants only and are not for sale. For additional information and a complete course description, please contact Marcus Hennessy at: (310) 825-1047 (310) 206-2815 fax mhenness@unex.ucla.edu http://www.unex.ucla.edu/shortcourses This course may also be presented on-site at company locations. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Tue Jan 28 18:56:00 EST 1997 From: john blackmore To: chemind-l@derwent.tecc.co.uk Subject: 97.03.11 Chemical Information on the Internet and RSC CIG AGM Date: Tue, 28 Jan 1997 20:31:45 -0000 Message-ID: <854491141.614622.0@infonol.demon.co.uk> The RSC Chemical Information Group are holding the following meeting in conjunction with their AGM on 11 March in London. Chemical Information on the Internet Recent Developments, including the Open Molecule Foundation A meeting organised by the RSC Chemical Information Group Burlington House, London, Tuesday, March 11th, 1997 The speakers include several chemists actively involved with the development of tools and techniques for handling chemical information over the Internet. The meeting will provide an opportunity to keep up to date with this rapidly developing area. In particular, it will look at emerging standards for chemical data files and cover the newly-formed Open Molecule Foundation, which is building a comprehensive set of functions for manipulating, inter alia, chemical information via the Internet. These functions are being developed co-operatively, and are freely available over the Internet. Delegates will have a unique opportunity to see these functions in operation, and try them out for themselves. 10.00 Registration and coffee 10.30 An overview of Chemical Data exchange over the Internet Dr. Don Parkin 11.00 Current Deficiencies in Chemical Information over the Internet Dr. Philip Judson 11.30 The OMF - background and purpose Adam Precious? 12.00 The OMF - currently available chemical functions Dr. Peter Murray-Rust 12.30 Lunch *2.00 Demonstrations of OMF functions, with the opportunity for delegates to try them out themselves 3.00 The file behind the structure - standardising a chemical information format. Bernard Blessington 3.30 CML - the Chemical Mark-up Language Dr. Peter Murray-Rust 4.00 Tea, followed by further demonstrations and hands-on use of OMF functions. 5.00 Close of meeting *From 2.00 to approx. 3.00, the AGM of the RSC Chemical Information Group will take place for members of the Group. During this time, non-members will have an opportunity to see and try out OMF functionality available over the Internet. Members attending the AGM will have their opportunity to try out the OMF functions at the end of the afternoon. The fee for the meeting to cover the cost of lunch, coffee and tea is 10.00 pounds for Group members and 15.00 pounds for non-members. Further details are available from: Doug Veal, Doverton Ltd., 46 The Knoll, Hayes Bromley, BR2 7DH tel/fax: 0181-325-7608 e-mail: doverton@compuserve.com John Blackmore RSC CIG Treasurer -- johnb@infonol.demon.co.uk (john blackmore) http://www.infonol.demon.co.uk tel +44 (0)115 960 2171 fax +44 (0)115 969 2669 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Nov 15 16:48:00 EST 1996 From: "Peter Comba" Organization: Anorg.-Chem. Institut HD, AK Comba To: chemistry@www.ccl.net Date: Fri, 15 Nov 1996 23:17:45 CET Subject: 97.03.15 NATO MolModel & Dyn of Bio Mol with Metal Ions **************************************************************** NATO advanced workshop on MOLECULAR MODELING AND DYNAMICS OF BIOLOGICAL MOLECULES CONTAINING METAL IONS San Miniato, Pisa, Italy March, 15-21 1997 organized by Lucia Banci ***************************************************************** Topics: Force fields for transition metal compounds, MM and MD of metalloproteins, solution structure determination, MO calculations, neural networks, genetic algorithms, electrostatics, ..... See the net for more information (http://risc3.lrm.fi.cnr.it/nato) and/or contact Lucia (application for participants closes on December 15 1996; no registration fees): Prof Lucia Banci, University of Florence, via Gino Capponi 7, 50121 Florence, Italy; Phone ++39 55 2757550; Fax ++39 55 2757555; e-mail lucia@risc1.lrm.fi.cnr.it Peter ********************************************************************** Prof Peter Comba Anorganisch-Chemisches Institut Universitaet Heidelberg Im Neuenheimer Feld 270 69120 Heidelberg Germany phone ++49 6221 54 8453 fax ++49 6221 54 6617 e-mail comba@akcomba.oci.uni-heidelberg.de [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Wed Nov 20 05:55:00 EST 1996 Date: Wed, 20 Nov 1996 09:57:18 +0000 Message-ID: <292D4D90.1271@derwent.co.uk> From: BTOWN@derwent.co.uk Subject: 97.03.17 6th UK MDL Users' Meeting To: chemind-l@derwent.tecc.co.uk I have just received a First Announcement & Call For Papers for the Sixth UK MDL Users' Meeting which will be held at the Euston Plaza Hotel, Euston, London 17-18 March 1997. The invitation is addressed to UK, Scandinavian and South African users of MDL software. To offer a short presentation for one of the sessions, submit a brief description of your presentation to: david.baird@ukbla71.zeneca.com or jpetts@celltech.co.uk before November 24, 1996. Bill Town [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Wed Jan 15 10:16:32 1997 Date: Wed, 15 Jan 1997 10:15:03 -0500 (EST) From: Stephanie Dobler To: chemistry@ccl.net Subject: 97.03.24 Supercomputing Techniques Workshop Message-ID: The following is a workshop announcement that we hope you can include. Please feel free to edit if it's too long. Thanks very much. Stephanie Dobler Education Assistant Pittsburgh Supercomputing Center Pittsburgh Supercomputing Center Supercomputing Techniques: CRAY J90/C90 March 24-27, 1997 -------------------------------------------------------------------------------- REGISTRATION DEADLINE: March 3, 1997 -------------------------------------------------------------------------------- PURPOSE: The purpose of this three and a half day workshop is to introduce participants to computing on the CRAY J90/C90. Participants will gain experience in running jobs on the J90/C90, optimizing code, parallel processing, and on the use of graphics software libraries and packages. AGENDA: The first day of this workshop is designed to introduce participants to the J90/C90 platform. During this time, participants will become familiar with PSC's supercomputing environment, the UNICOS operating system, CRAY compiling, job submission, troubleshooting, and debugging. The last three days of this workshop are designed for users who are already familiar with running jobs on the CRAY J90/C90 and who are interested in more advanced topics: * The Code Optimization portion will cover performance monitoring techniques and strategies to improve the performance of one's code. * The Parallel Processing portion concentrates on the mechanics of parallel computing on the J90/C90 systems. * The final day will explore graphics and visualization topics ranging from a general overview of graphics packages available at PSC to a more advanced discussion of animation and 3-D graphics. To ensure that participants receive quality training, our workshops incorporate both lectures and extensive hands-on lab sessions. Programming exercises are carefully designed to reinforce concepts and techniques taught in class. Our instructors have strong scientific and technical backgrounds and are available for individual consultation during lab sessions. In addition to the lab exercises, lab time will also be available for participants to optimize their own code with the help and supervision of our instructors. Participants are encouraged to bring their code, but not required. ==> A working knowledge of FORTRAN or C and UNIX are required. REGISTRATION FEES: Admission to this training workshop is free to the United States academic community. Interested corporate and government applicants, as well as applicants from academic institutions outside the United States should contact Kathi Burgard at (412) 268-5131 for information on attendance fees. HOUSING AND TRAVEL: Housing and travel are the responsibility of participants, but we will provide information on local hotels at your request. Group rates for local hotels are available on a first-come, first-served basis. REGISTRATION: To register for Supercomputing Techniques: CRAY J90/C90, please complete and return the application form below by March 3, to: Workshop Application Committee ATTN: Kathi Burgard Pittsburgh Supercomputing Center 4400 Fifth Avenue, Pittsburgh, PA 15213. You may also apply for this workshop by sending requested information via electronic mail to workshop@psc.edu or via fax to (412/268-5832). All applicants will be notified of acceptance during the week of March 3, 1997. For additional online information, including a preliminary agenda, please visit the workshop's homepage: http://www.psc.edu/training/J90_Mar_97/welcome.html =============================================================================== Name: Please circle one: Ms. Mr. Dr. Prof. Department: Univ/Ind/Gov Affiliation: Address: Telephone: W ( ) H( ) Electronic Mail Address: Social Security Number: Citizenship: Are you a PSC user (yes/no)? If yes, please give your PSC username: Academic Standing (please check one): F - Faculty UG - Undergraduate I - Industrial PD - Postdoctorate UR - University Research Staff GV - Government GS - Graduate Student UN - University Non-Research Staff O - Other Please explain why you are interested in attending this workshop and what you hope to gain from it. Briefly describe your computing background (scalar, vector, and parallel programming experience; platforms; languages) and research interests. Please indicate the workshop for which you are applying: The following information is OPTIONAL and is for statistical reporting only. Ethnic origin: ___African American ___Hispanic ___Asian or Pacific Islander ___Caucasian ___American Indian or Alaskan Native ___Other (please specify) Sex: ___Male ___Female All applicants will be notified of acceptance during the week of March 3. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Tue Oct 8 15:03:00 EDT 1996 Message-Id: <1.5.4.32.19961008181726.002b2c68@pop.njcc.com> Date: Tue, 08 Oct 1996 14:17:26 -0400 To: CHEMISTRY@www.ccl.net From: Vladimir Gusev Subject: 97.03.24 Porous Materials: from Angstroms to Millimeters Hello, This information may be of interest to those in the chemical community, who deals with porous materials. TRI/Princeton Workshop, March 24-26, 1997, Princeton, NJ, USA http://pluto.njcc.com/~aneimark/copm_workshop Characterization of Porous Materials: from Angstroms to Millimeters The workshop will provide state-of-the-art approaches to characterize porous materials of different origin in the range over six decades of magnitude from angstroms to millimeters. Lectures by recognized leaders of science and technology will include both the theoretical principles and the methodology of modern experimental techniques. The workshop will also provide demonstrations of capabilities of advanced adsorption, mercury, and liquid porosimeters and related analytical instruments, including software programs for calculating pore structure parameters and predicting engineering properties of porous materials. Round table discussion sessions will be organized on typical applications, including microporous solids, nanoporous regular structures, disordered materials and fractals, soft and deformable fibrous materials. The workshop is intended for qualified scientists and engineers who are involved in research and development of processes where porous materials play a key role. Industrial implications include monitoring, control, design and manufacture of the adsorbents, catalysts, fibers, textiles, coatings, soils, etc. for optimal performance of catalysis, separations, paper-making and printing, oil-recovery, pollution control, soil/water remediation, drying, hemo-sorption, respiratory protection, powder, nonwovens and other technologies. The registration fee is $595 per person ($495 per person for registrants from the TRI corporate/assosiate members and for multiple registrants from the same organization). The fee includes admission to all sessions, workshop materials, lunch and refreshments. Workshop chairman: Alexander V. Neimark Tel: 609 924 3150, ext.17; Fax: 609 6837149; E-mail: aneimark@triprinceton.org Sincerely, Vladimir Gusev TRI/Princeton 601 Prospect Ave, P.O. Box 625 Princeton, NJ 08542, USA Tel: (609) 924-3150 Fax: (609) 683-7149 http://pluto.njcc.com/~vgusev [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Mon Feb 10 10:22:13 1997 From: Message-Id: <9702101425.AA18254@ms532u02.u-3mrs.fr> Subject: 97.04.02 Meeting annoucement in Catalysis Modelling To: chemistry@ccl.net Date: Mon, 10 Feb 1997 15:25:22 +0100 (NFT) Hello, I forward the subscription of a meeting which is organised in Marseille, France Note that the conferences will be in French :) Hope many of you will understand :) Cordially Philippe Camelio Lab. de Stereochimie Marseille, France _________________________________________________ 2eme JOURNEE DE CHIMIE NUMERIQUE de Marseille - Saint-Jerome "Etudes Theoriques des Processus Catalytiques: Methodologies et Validations Experimentales" 2 Avril 1997 Faculte des Sciences de Saint-Jerome Universite d'Aix-Marseille _________________________________________________ Organisateurs: Frederic FOTIADU, Veronique LAZZERI, Michel RAJZMANN Groupe de Chimie Numerique du Complexe de Calcul de Saint-Jerome Sylvain CLEMENDOT Centre de Recherche TOTAL-Harfleur La modelisation moleculaire intervient desormais a part entiere dans la Recherche fondamentale autant qu'appliquee. Un des domaines les plus demandeurs de telles approches theoriques est sans doute l'etude de reactions chimiques dans lesquelles intervient un catalyseur, que ce soit en phase homogene ou heterogene. Devant les attentes des chercheurs en matiere d'interpretation theorique de leurs resultats experimentaux, et compte-tenu du grand nombre d'approches possibles - allant des calculs ab-initio a la mecanique moleculaire - nous nous proposons de faire le point sur ces activites en plein essor. L'accent sera mis, lors de la Journee Thematique du 2 avril 1997, sur les elements de validation de la simulation numerique par l'experience. Cette journee a pour objectif de reunir differents intervenants francophones, industriels et academiques, travaillant dans le domaine de la catalyse homogene et heterogene afin qu'ils puissent confronter leur savoir-faire et leurs approches methodologiques. Des exposes de synthese d'environ 30 minutes des conferenciers invites seront suivis de discussion ouvertes permettant de faire ressortir les principaux problemes rencontres par chacun lors du choix de la methode de calcul et de sa mise en oeuvre, ou lors de la confrontation des resultats theoriques avec ceux de l'experience, ainsi que les resultats prometteurs obtenus. Enfin, le dialogue que nous esperons etablir entre "Theoriciens et experimentateurs" devrait permettre de donner quelques orientations de developpements methodologiques incontournables pour faire de la simulation numerique un outil aussi performant que les moyens analytiques les plus modernes. Cette Journee Thematique de Chimie Numerique etant organisee sous forme d'un groupe de travail, le nombre de participants est limite a une cinquantaine de personnes. PROGRAMME DES CONFERENCES "Hydrodesulfuration par les sulfures des metaux de transition: apports recents de la modelisation." Herve Toulhoat (IFP). "Simulation numerique des proprietes de fluides adsorbes dans des solides poreux. Comparaison avec l'experience." Alain Fuchs (Universite d'Orsay). "Modelisation des proprietes physico-chimiques des zeolithes par mecanique quantique (reactivite, affinite protonique, RMN...)." Annick Goursot (Universite de Montpellier). "Modelisation des proprietes de diffusion dans les zeolithes." Daniel Vercauteren (Universite de Namur, Belgique). "Complementarite entre simulation et caracterisation physico-chimique." Eric Wimmer (MSI). "Etude Theorique de l'hydrogenation de CO2 en acide formique catalysee par des complexes de Rhodium." Alain Dedieu (Universite de Strasbourg). "Etude de la reaction de cycloaddition (2+2) catalysee par un acide de Lewis." Jean-Marc Pons, Michel Rajzmann (Universite d'Aix-Marseille). MODALITES PRATIQUES Elles seront fournies dans la deuxieme circulaire. Vous trouverez ci joint le bulletin d'inscription: _______________________________________________ Bulletin d' inscription "Etudes Theoriques des Processus Catalytiques: Methodologies et Validations Experimentales" 2 Avril 1997 Faculte des Sciences de Saint-Jerome Universite d'Aix-Marseille _______________________________________________ INSCRIPTION : Les frais d'inscription sont de: - 500F pour les chercheurs academiques, - 1000F pour les industriels. Ils doivent ETRE regles a l'ORDRE DE L'A.D.P.C.M. (Association pour le Developpement de la Physico-Chimie et de la Modelisation) Par cheque bancaire ou postal libelle a l'ordre de : A.D.P.C.M. expedie a l'adresse suivante avec votre bulletin d'inscription A.D.P.C.M. Michel RAJZMANN AM3, case 561 Faculte des Sciences de Saint-Jerome, Av. Escadrille Normandie-Niemen 13397 MARSEILLE cedex 20 UN RECU VOUS SERA RETOURNE DES RECEPTION DE VOTRE REGLEMENT Tel.: 04 91 28 80 05 / FAX : 04 91 58 19 77 ------------------------ Bulletin d'inscription a retourner accompagne de votre reglement a l'adresse indiquee ci-dessus IMPERATIVEMENT avant le 22 MARS 1997 Nom : Mr / Mme / Mlle ........................................................................ ...... Prenom : ............................................................... PATICIPERA A LA 2eme JOURNEE DE CHIMIE NUMERIQUE Organisme : ........................................................................ ........................................................................ ........................................................................ Adresse : ........................................................................ ........................................................................ Tel. : FAX : e-mail : ------------------------------------------ Michel RAJZMANN AM3, case 561 Faculte des Sciences de Saint-Jerome, Av. Escadrille Normandie-Niemen 13397 MARSEILLE cedex 20 Tel. 04 91 28 80 05 Fax 04 91 58 19 77 Email lcimmr @ vmesa12.u-3mrs.fr ------------------------------------------ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From kshippos@tc.cornell.edu Thu Feb 6 10:38:00 EST 1997 Date: Thu, 6 Feb 1997 10:16:46 -0400 To: jkl@ccl.net From: kshippos@TC.Cornell.EDU (Kathy Shippos) Subject: 97.04.01 Parallel Computing Workshop Workshop on Parallel Programming for the IBM RS/6000 SP Tuesday, April 1 - Friday, April 4, 1997 Cornell Theory Center Cornell University Ithaca, NY Registration deadline: February 26, 1997 The Cornell Theory Center (CTC), a nationally funded high-performance computing center, is offering a four-day workshop including lectures and laboratory sessions on parallel programming for the IBM SP. CTC's SP, which consists of 512 RISC processors connected by a high-performance switch, is the largest of its kind in the world. The SP architecture is distributed memory. Announcement and registration form: http://www.tc.cornell.edu/Edu/Workshops/1997/SP.Apr/sp.html This workshop will offer lectures and lab sessions on the following topics: CTC Essentials: These sessions will introduce the participants to the logistical and system issues that are essential to using the IBM SP at CTC. Using CTC's IBM SP Effectively These workshop sessions will explore the effect of computer architecture on program execution. Basic concepts related to timing, tracing, profiling, and modeling program performance on the SP architecture will be discussed. The Message Passing Interface (MPI) Standard Library These sessions present the MPI Standard Library and its use in developing a distributed memory parallel program. Topics covered include the fundamental MPI subroutine calls, point-to-point and collective communication routines, groups and communicators, and derived data types. High Performance Fortran; Fortran90 These sessions are intended to introduce Fortran77 programmers to the more advanced language concepts in Fortran90, and to the basics of writing data parallel programs using HPF and Fortran90. All topics are presented through a combination of lecture and lab exercise. The workshop is intended to give participants a working knowledge of the fundamental issues involved in writing parallel programs for the IBM SP at CTC. Kathy Shippos Conference Assistant Cornell Theory Center Cornell University Ithaca, NY 14853 kshippos@tc.cornell.edu (607) 254-8640 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jeffs@xerxes.ccqc.uga.edu Wed Jan 22 12:15:00 EST 1997 Date: Wed, 22 Jan 1997 12:15:39 -0500 (EST) From: Jeff Stephens X-Sender: jeffs@gobryas.ccqc.uga.edu To: jkl@ccl.net Subject: 97.04.01 Undergraduate Fellowships at CCQC Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Center for Computational Quantum Chemistry Undergraduate Fellowship Program The CCQC will hold its tenth annual Summer Undergraduate Research Program this year. Participants will be given the opportunity to conduct an independent research project under the guidance of a senior scientist. Through a series of instructional seminars given by senior group members, summer fellows will be exposed to the fundamental theoretical techniques which they will employ in their research here at the CCQC. The Summer program presents an excellent opportunity for chemistry or physics undergraduates to gain experience in conducting and publishing high-quality research. Such experience is invaluable to prospective graduate students, and rarely available to most undergraduates at their own institutions. Summer fellows will receive a stipend of $1600/month and up to $400 in travel assistance. Students are expected to attend the summer program for 10-12 weeks. Application Requirements Applicants for a CCQC summer research fellowship should have completed their junior year as a chemistry or physics major, and posses outstanding academic credentials. Though there are no other formal requirements, the CCQC summer fellowships are competitive, and successful applicants typically exhibit preparation in a few key areas. Successful completion of a two semester course in physical chemistry with a text on the level of Alberty or Atkins and a familiarity with modern physics on at least an introductory level would represent an adequate background for understanding the concepts presented in the summer lectures. Though less essential, experience working in a Unix environment and programming in a modern scientific language such as FORTRAN, C, or C++ is desirable. Summer Lectures Senior graduate students and research associates will present seminars discussing the fundamental theoretical techniques employed by quantum chemists. These lectures attempt to present both relatively rigorous derivations of the equations associated with each topic and a more subjective view of the topic's usefulness in the context of quantum chemical investigations. This summer's lecture topics will be: Lecture Subjects Introduction to Quantum Chemistry (3 lectures) Hartree-Fock Theory (4 lectures) Perturbation Theory (2 lectures) Configuration Interaction Theory (4 lectures) Coupled-Cluster Theory (3 lectures) Group Theory (3 lecture) Density Functional Theory(3 lectures) Special Topics: Woodward-Hoffman Rules Special Topics: Restricted Active Space Configutation Interaction Special Topics: Excited State Calculations It is important to note that the lecture series is far from being the sole source of education for summer fellows. One of the CCQC's most valuable assets as a place of learning is its open environment. Students are encouraged and expected to bring their questions to any of the 13 graduate students or 4 senior research associates. Past Successes The main goal of the summer program is for the summer fellow to complete and publish the results of a high-quality quantum chemical research project. The program has been extremely successful in this respect. The program has also been extremely successful in the respect that many of the past summer fellows have turned down offers from some of the nation's other premier chemistry programs to come to the CCQC as graduate students. Sample Summer Fellow Publications `` Closs's Diradical: Some Surprises on the Potential Energy Hyper-surface,'' C. D. Sherrill, E. T. Seidl, and H. F. Schaefer, J. Phys. Chem. 96, 3712 (1992). `` Mono-fluorinated Hydrogen Sulfide (HFS): A Definitive Theoretical Prediction of the Infrared Spectrum,'' T. D. Crawford, N. A. Burton, and Henry F. Schaefer, J. Chem. Phys. 96, 2044 (1992). ``ClF2: Structure and Infrared-spectra of a Weakly Bound Triatomic Molecule,'' J. M. Galbraith, G. Vacek, and H. F. Schaefer, J. Chem. Phys. 98, 8051 (1993). T. A. Ramelot, C.-H. Hu, J.E.Fowler,B.J. Deleeuw,and H.F. Schaefer, "Carbonyl-Water Hydrogen Bonding: The H2CO-H2O Protype, J.Chem.Phys, _100_ 4347, (1994). `` Equilibrium Geometry of Isocyanomethylene (HCNC) and Comparison to the Troublesome Isomer Cyanomethylene (HCCN)'' Charles B. Kellogg, John Morrison Galbraith, Joseph E. Fowler, and Henry F. Schaefer III, J. Chem. Phys. 101, 430 (1994) `` N8: A Structure Analogous to Pentalene, and Other High Energy Density Minima,'' M. L. Leininger, C. D. Sherrill, and H. F. Schaefer, J. Phys. Chem. 99, 2324 (1995). Application Instructions There is no application form for the summer fellowships, you simply need to send Resume or CV Academic Transcript Two letters of reference by April 1, 1997 to: Jeffrey C. Stephens Center for Computational Quantum Chemistry The University of Georgia Athens, GA 30602-2556 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Dec 16 06:34:00 EST 1996 rom: burt@sandwich.pfizer.com (Catherine Burt) Message-Id: <199612161028.KAA04131@siris13.sandwich.pfizer.com> Subject: 97.04.02 Bioinformatics and Drug Discovery To: chemistry@www.ccl.net Date: Mon, 16 Dec 1996 10:28:40 +0000 (GM Molecular Graphics and Modelling Society Bioinformatics and Drug Discovery University of Manchester, 2-4th April 1997 2nd call for contributions A two and a half day meeting covering the use of bioinformatics in all aspects of drug discovery from the application of genomics for rational target identification to structure-function prediction. Abstracts: Oral contributions and poster presentations are invited; abstracts should be submitted to Dr. Andy Brass by March 14th, 1997. A limited number of bursaries are available; students should indicate that they wish to be considered for a bursary when they submit their abstract. e-mail: andy.brass@man.ac.uk FAX: (33) 161 275 5082 mail: Dr Andy Brass School of Biological Sciences 2.205 Stopford Building University of Manchester Oxford Road Manchester M13 9PT UK Further details on the conference and instructions for abstracts are available at http://mbisg2.sbc.man.ac.uk/hssp/mgms.html Invited Speakers: "Protein structure similarities and structure prediction" Dr Geoff Barton, Univ. of Oxford, UK "2-hybrid methods for identifying protein-protein interactions" Dr Roger Brent, Massachusetts General Hospital, USA "Integrated Resources for Bioinformatics" Dr Peter Buneman, Univ. of Pennsylvania, USA "Integrating and visualising biological databases" Dr Tom Flores, European Bioinformatics Institute. "Hidden Markoff Models" Dr Tim Hubbard, MRC Centre for Protein Engineering, UK "Metabolic databases" Dr Peter Karp, Artificial Intelligence Center, SRI, USA "The yeast genome database" Dr H Werner Mewes, MIPS, Max-Planck Institut fur Biochemie, Germany "Bioinformatics: A powerful resource for drug discovery" Dr David Parry-Smith, Pfizer Central Research, UK "Automated homology modelling" Dr Mansoor Saqi, Glaxo-Wellcome Research, Stevenage, UK "Recognition of Analogous and Homologous Protein Folds using FOLDFIT" Dr Michael Sternberg, Imperial Cancer Research Fund, UK. (some of the titles are still provisional) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jon@dougal.chem.soton.ac.uk Mon Dec 16 12:07:00 EST 1996 Date: Mon, 16 Dec 1996 17:05:11 GMT From: jon@dougal.chem.soton.ac.uk (Jonathan Essex) Message-Id: <199612161705.RAA01015@dougal.chem.soton.ac.uk> Subject: 97.04.02 BIOINFORMATICS AND DRUG DISCOVERY To: chemistry@www.ccl.net +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ MEETING ANNOUNCEMENT The Molecular Graphics and Modelling Society presents BIOINFORMATICS AND DRUG DISCOVERY 2-4 April, 1997 University of Manchester, United Kingdom +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ A two and a half day meeting covering the use of bioinformatics in all aspects of drug discovery from the application of genomics for rational target identification to structure-function prediction. Invited speakers: Geoff Barton University of Oxford, UK Roger Brent Massachusetts General Hospital, USA Peter Buneman University of Pennsylvania, USA Tom Flores European Bioinformatics Institute, UK Tim Hubbard MRC Centre for Protein Engineering, UK Peter Karp Artificial Intelligence Center, USA David Parry-Smith Pfizer Central Research, UK Manuel Pietsch GlaxoWellcome, Switzerland Mike Sternberg Imperial Cancer Research Fund, UK H. Werner Mewes Max-Planck Institut fur Biochemie, Germany The meeting will begin after lunch on Wednesday, 2 April, 1997, and finish at approximately 5 pm on Friday, 4 April, 1997. Oral contributions and poster presentations are invited; abstracts should be submitted for consideration to Dr Andy Brass by 1 February, 1997. A limited number of student bursaries are available; students should indicate that they wish to be considered for a bursary when they submit their abstract. For further information about the meeting, see: http://mbisg2.sbc.man.ac.uk/hssp/mgms.html To register, send a completed registration form obtainable from the above web page to Dr Jonathan Essex by 1 March, 1997. EARLY REGISTRATION IS RECOMMENDED AS PLACES ARE LIMITED The 1997 Annual General Meeting of the Molecular Graphics and Modelling Society will take place on Thursday, 3 April, 1997, at 5 pm at this conference. Dr JW Essex Dr A Brass Department of Chemistry School of Biological Sciences University of Southampton Rm 2.205 Stopford Building Highfield University of Manchester Southampton Oxford Road SO17 1BJ Manchester United Kingdom M13 9PT United Kingdom +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From robert@pauli.utmb.edu Tue Mar 4 18:42:00 EST 1997 From: "Robert Fraczkiewicz" Message-Id: <9703041742.ZM19541@pauli.utmb.edu> Date: Tue, 4 Mar 1997 17:42:03 -0600 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: 97.04.11 Structural Biology Symposium 1997 Structural Biology Symposium 1997 April 11-13, 1997 University of Texas Medical Branch at Galveston Sealy Center for Structural Biology Dear Colleagues: We would like to invite you and your colleagues to participate in the UTMB Structural Biology Symposium organized by the Sealy Center for Structural Biology and the Department of Human Biological Chemistry & Genetics of the University of Texas Medical Branch at Galveston, TX. The meeting will start on Friday April 11 afternoon at 4:00 pm and ends on Sunday at noon. For details on the program and electronic registration visit our symposium WEB page http://www.scsb.utmb.edu/symposium.html For further information contact Structural Biology Symposium Shirley Broz Department of Human Biological Chemistry & Genetics University of Texas Medical Branch at Galveston 5.138 Medical Research Building Galveston, TX 77555-1055 Phone: (409) 772-2281 FAX: (409) 772-4298 E-mail: SBroz@mspo1.med.utmb.edu We look forward to your participation. On behalf of the organizing committee Werner Braun Professor Sealy Center for Structural Biology Department of Human Biological Chemistry & Genetics [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Thu Dec 12 16:09:13 1996 Date: Thu, 12 Dec 1996 12:43:06 -0800 (PST) To: chemistry@ccl.net From: holbrook@SMI.Stanford.EDU (Robin Holbrook) Subject: 97.04.12 NATO ASI on Protein Dynamics, Function and Design in April '97 Could you please list our upcoming Advanced NMR Study Insitute on your Calendar/List of Meetings. The URL for more information and registration is: http://cmgm.stanford.edu/SMRL/Erice97.html And the basic info is: International School of Structural Biology and Magnetic Resonance 3rd Course: Protein Dynamics, Function and Design April 16-28, 1997 Directors: Jean-Francois Lefevre and Oleg Jardetzky to be held at the Ettore Majorana Centre for Scientific Culture Erice, Sicily, Italy. For more information or to apply to attend contact Robin Holbrook holbrook@smi.stanford.edu Tel: 415/723-6270 Fax: 415/723-2253 Robin Holbrook Stanford Magnetic Resonance Laboratory Stanford University Stanford, CA 94305-5055 Tel: 415/723-6270 Fax: 415/723-2253 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemind-l@tecc.co.uk Tue Feb 25 09:57:00 EST 1997 Date: Tue, 25 Feb 1997 15:04:12 +0100 (MET) To: chemind-l@derwent.tecc.co.uk From: Janet Ash Subject: 97.04.10 Chemical Structure Association Internet Workshop Sender: owner-chemind-l@tecc.co.uk INTERNET WORKSHOP In the recent Chemical Structure Association Newsletter, and on the new CSA Web site at http://www.chem-structure.org details are given about a 2-day Internet Workshop at the University of Sheffield, on 10th and 11th April. Unfortunately, the contact telephone number for Andrew Poirrette is incorrect and should be +44 (0) 114 - 222 2650. Please inform anyone you know who may be interested in attending the Workshop. The first day is a general introduction for people who are not familiar with Internet, and the second day will cover Chemistry Resources on the Internet, and writing Web pages. Anyone can attend just one, or both, days. The cost is 85 pounds per day, but there is a reduction of 10 pounds per day for CSA and RSC-CIG members and a further reduction of 10 pounds per day if you book before 1st March. We would like to invite you to visit the CSA Web site, which contains the main articles in the current Newsletter and the previous 1996 Newsletter. If you are not already a member of the CSA and are interested in joining the Association, there is a membership application form on the Web site. Please let me know if you would like to see a printed copy of the Newsletter. Janet Ash Chairman CSA [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 - San Francisco --------------------------------------------------------- Sorry for the delay for getting this to everyone. Enclosed is the tentative agenda for the Division of Computers in Chemistry at the Spring 1997 meeting, to be held in San Francisco 13-17 April 1997. The Program Committee met in Orlando, and agreed to the agenda below. Please note, until the final program is submitted to ACS, the schedule is flexible, and may require some modification based on increased number of abstracts for a given symposium. However, we will endeavor to stay as close to this agenda as possible. I have also included the addresses for the organizers for SF (following the tentative agenda), as well as the proposed symposia for future meetings through 1998. In 1999, COMP will be celebrating its 25th anniversery, and I am very interested in doing "something" different for Anaheim (spring 1999). If anyone has ideas related to COMP's mission, history, and the history of computational chemistry, please contact me (and be prepared to assist!!!). I am also taking ideas for sympsia for 1999. George Famini COMP Program Chair San Francisco- COMP Tentative Program Symposium Sunday Monday Tuesday Wednesday Thursday Industrial Applications D D D Nucleic Acids D D Clusters and MPP D Inorganic Materials May be Cancelled. Will know soon Pharmacophores D D DFT P D D D Multivariate A Graduate and Undergraduate Education D Polymer D D D COMP CHEM Award Symposium A AI P Sci Mix E General Poster E General Oral D D = All Day (Morning and Afternoon); A = Morning Only; P = Afternoon Only; E = Evening 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)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 25, 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. Dr. Anne Chaka, Lubrizol. 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, Aviamed Corporation, Boston, MA, voice: (508)777-5410. (May be cancelled) 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. Recent Developments in Molecular Simulations Using Density Functional Theory - Dr. Jorge M. Seminario, Department of Chemistry, University of New Orleans, New Orleans, LA 70148, voice: fax: 504-286-6860; email: jsmcm@uno.edu Multivariate Models of Chemical Processes - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@sumhcc1.hcc.com. Computational Chemistry in Graduate and Undergraduate Education- Dr. Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center,Yorktown Heights, New York 10598: voice: 914-945-3834; Fax: 914-945- 2141; e-mail: rossi@watson.ibm. Artificial Intelligence in Chemistry - Dr. Daniel Dolota, Department of Chemistry, University of Ohio W Polymer Modeling - Wayne L. Mattice, Polymer Science, University of Akron, Akron, OH 44325-3909; voice: (216) 972- 5128; fax: (216) 972-5396; wlm@frank.polymer.uakron.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)671-5373; email: grfamini@apgea.army.mil. ================================================================= Date: Tue, 08 Oct 1996 23:37:48 -0600 (CST) From: "Dr. Jorge Seminario" Subject: CCL:DFT-ACS-SF Addendum To: chemistry@www.ccl.net CALL FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Recent Developments in Density Functional Theory: From First Principles to Molecular Dynamics April 13-17, 1997 San Francisco, California Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send a tentative title to: Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-280-7216 Fax: 504-280-6860 Abstracts due by October 15, 1996 Speakers who already accepted the invitation are Alonso J. (Spain) Andzelm J. (USA) Baerends E. (Netherlands) Balbuena P. (USA) Bersuker I. (USA) Broclawic E.(Poland) Burke K. (USA) Casida M. (Canada) Castro M. (Mexico) Catlow R. (UK) Chermette H. (France) Cioslowski J. (USA) Delley B. (Switzerland) Dunlap B. (USA) Frisch M. (USA) Gill P. (UK) Geerlings P. (Belgium) Gill P. (UK) Gonis A. (USA) Gross E. (Germany) Johnson B. (USA) Jones R. (Germany) Jursic B. (USA) Labanowski J. (USA) Levy M. (USA) Lowdin P.(USA, Sweden) Ludena E. (Venezuela) Malkin V. (Slovakia) March N. (UK) Nesbet R. (USA) Norskov J. (Denmark) Pacchioni G. (Italy) Percus J. (USA) Perdew J. (USA) Peterson L. (Sweden) Politzer P. (USA) Roesch N. (Germany) Russo N. (Italy) Sahni V. (USA) Salahub D. (Canada) Sanders F. (USA) Savin A. (France) Seminario J. (USA) St-Amant A. (Canada) Tomasi J. (Italy) Umrigar C. (USA) Van Santen R. (Netherlands) Vela A. (Mexico) ================================================================= ================================================================= Final Call for Papers - Deadline October 25, 1996 Industrial Applications of Computational Chemistry 4 Days of Oral Presentations, a Panel Discussion, and a Poster Session are Scheduled. 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract on official ACS form to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than OCTOBER 25, 1996. ===================================================== 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 GUENTER@mdli.com Fri Jul 12 19:56 EDT 1996 Date: Fri, 12 Jul 1996 16:43:49 -0800 (PST) From: GUENTER GRETHE Subject: Call for Papers - San Francisco, Spring 1997 CALL FOR PAPERS =============== INFORMATION NEEDS FOR PLANNING AND SYNTHESIS OF COMBINATORIAL LIBRARIES & MANAGEMENT OF SPECTROSCOPIC INFORMATION The Division of Chemical Information (CINF) of ACS is soliciting papers for these two symposia to be held at the 1997 Spring ACS Meeting in San Francisco, April 13 - 17. The symposium on "Information Needs for Planning and Synthesis of Combinatorial Libraries" will focus on the availability, management and manipulation of data to plan combinatorial libraries of small organic compounds and on the use of available information to successfully carry out the syntheses. Topics will include, but not are restricted to, efficient use of data to design and model reasonable scaffolds, availability of starting materials, developing synthetic methodologies based on existing information and technical aspects of actual syntheses, including the use of synthesizers. For the second symposium, "Management of Spectroscopic Information" we invite presentations (oral and posters) that address the availability and generation of spectroscopic databases and their use in chemical research and development. Papers discussing the development and usefulness of predictive programs are very much appreciated. If you are interested in contributing to these symposia, either by presenting a paper/poster or by helping with the organization, please contact Guenter Grethe at the address listed below, preferrably by e- mail. PLEASE, DO NOT SEND YOUR REPLY TO THE LIST. Vendors are invited to present research-based papers but not product reviews. Abstracts for both symposia are due by December 1, 1996. Guenter Grethe CINF Program Chairman c/o MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 Tel: (510) 895-1313, ext.1430 Fax: (510) 614-3652 e-mail: guenter@mdli.com ================================================================ Date: Wed, 29 May 96 12:58:09 PDT From: "Timothy G. Mattson" Computational Chemistry on MPP's, workstation clusters, and other novel computer systems. Spring, 1997 ACS meeting San Fransisco, California Organized by: Timothy G. Mattson, Intel Corporation tgm@ssd.intel.com 503-677-5627 Theresa L. Windus, Northwestern University windus@chem.nwu.edu 847-491-3423 The goal of this symposium is to review the practice of computational chemistry on parallel, distributed and other novel computer systems. We are seeking two kinds of papers: 1. Papers about the algorithms and computer science required to take advantage of these computer systems. 2. Papers about the computational chemistry that is possible because of these novel computer systems. We are planning to publish a proceedings for this symposium - most likely as a volume in the ACS Symposium Series. Abstracts are due by October 25. To help with our planning, however, we need to know by early August if you are planning to submit an abstract. Contact either of the organizers if you are interested in submitting a paper. When you are ready to submit your abstracts, you can save yourself the pain of using the old fashioned ACS blue-line forms by using our fancy electronic abstracts system. Check it out at http://comp.chem.nwu.edu ================================================================ Call FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Recent Developments in Density Functional Theory: From First Principles to Molecular Dynamics April 13-17, 1997 San Francisco CA Topics of Interest Include Basic and Advanced Theory Computational Techniques Applications to Chemistry, Physics, and Engineering Interested persons please send a tentative title to: Dr. Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA 70148 e-mail: jsmcm@uno.edu Tel: 504-286-7216 Fax: 504-286-6860 Abstracts due by October 15, 1996 ============================================================ From: rickr@scripps.edu (Rick Ross) Call for Papers Industrial Applications of Computational Chemistry 1997 Spring National American Chemical Society Meeting Computers in Chemistry Division April 13-18, 1997 San Francisco, California Papers sought in all areas including applications such as catalysis, chemicals, coatings, engineering and/or theoretical chemical aspects of process design and modeling, glass, lubricants, petroleum, polymers, and other materials-orientated areas. Please send abstract (on ACS form) or initial note of interest with title/subject area to: Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland Boulevard, Wickliffe, OH 44092-2298; email: chaka@lubrizol.com. or Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice: 412-492-5359; email: rbross@ppg.com. Abstracts due on official ACS forms no later than October 25, 1996. ============================================================ Date: Wed, 31 Jul 1996 09:52:12 -0400 From: sennettm@world.std.com (Michael S Sennett) To: chemistry@ccl.net Subject: ACS Symposium CALL FOR PAPERS American Chemical Society 213th National Meeting Division of Computational Chemistry (CMP) April 13-17, 1997, San Francisco, CA SIMULATIONS OF INORGANIC AND ORGANOMETALLIC MATERIALS Papers are solicited for the above symposium. Due to a relocation of the organizer during the past several months, would-be presenters may have encountered difficulty in contacting me, and I apologize for the inconvenience. This symposium was conceived as a forum for the discussion of issues related to the modeling of materials other than organic polymers. At this time I am requesting input of titles/subjects of proposed presentations. Topics include (but are not limited to) simulation of metals, metal alloys, ceramics, hybrid or composite materials. Simulation of surface and interphase phenomena including small molecule binding and catalysis would, I think, also be appropriate to this symposium. It is necessary to have the initial input NO LATER than 15 August 1996 for planning purposes. Abstracts are required by October 25th 1996. Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press 9-4-0); via the web at http://ww.acs.org/memgen/meetings/abstract.htm; or by writing to ACS, 1155 Sixteenth Street, NW, Washington, D.C. 20036. RESPOND BY 15 AUG. 1996 to: Dr. Michael Sennett Abiomed R&D Inc. 24 Cherry Hill Drive Danvers, MA 01923 tel. 508-777-5410 x724 fax 508-774-6641 email: sennettm@world.std.com ============================================================ Subject: Computational Chemistry - Undergrad and Grad Curriculum - ACS San Franc isco Date: Mon, 29 Jul 1996 13:53:44 -0400 From: "Angelo R. Rossi" CALL FOR PAPERS 213th National American Chemical Society Meeting Computers in Chemistry Division Symposium on Computational Chemistry in the Undergraduate and Graduate Curriculum April 13-17, 1997 San Francisco CA Interested persons please send a tentative title to: Dr. Angelo R. Rossi IBM Research Division T. J. Watson Research Center Yorktown Heights, New York 10598 e-mail: rossi@watson.ibm.com Tel: 914-945-3834 Fax: 914-945-2141 before August 22, 1996. Final Abstracts are due by October 15, 1996. ============================================================ From: Date: Mon, 22 Jul 1996 17:03:55 -0500 (CDT) Subject: ACS Symposium on Pharmacophore Mapping, April 1997 To: chemistry@www.ccl.net Call for submissions Symposium on Pharmacophore Mapping Division of Computers in Chemistry American Chemical Society San Francisco, April 13-18, 1997 Pharmacophore mapping, whether based on 3D structures or substructure analysis, has been shown to be a powerful strategy for suggesting new molecules to synthesize or use as the basis for a 3D database search. Also, it is often an integral part of the analysis of high-throughput screening data. Since there are many new applications and new approaches, it seemed time to have a symposium on the topic. This call for submissions is to test if there are enough people with new information to present. If you are interested, please send a title or subject of your proposed talk to me by August 15. I need to tell the program committee how many sessions we will need. If we go ahead, the abstracts will be due later in the fall. Before that time I will issue a general call to give you a second chance. If you would like to participate in this symposium, please also indicate if you think a book would be a good idea. yvonne.martin@abbott.com Yvonne Martin, Senior Project Leader Computer Assisted Molecular Design Project D-47E, AP10 2fl Abbott Laboratories 100 Abbott Park Road Abbott Park, IL 60064-3500 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From uucp@msi.com Thu Mar 6 18:31:00 EST 1997 From: tvd@msi.com (Ton van Daelen) Subject: 97.04.11 ACS (SF) seminar on Cerius2 software developer's kit Date: Thu, 6 Mar 1997 23:30:09 GMT To: CHEMISTRY@www.ccl.net To all software developers out there... Molecular Simulations is organizing a seminar on the Cerius2 Software Developer's Kit. The seminar is free of charge, but please sign up soon as space is limited. With best regards - Ton van Daelen ---------------------------------------------- Cerius2 Software Developer's Kit Seminar ACS San Fransisco Rm 276, Moscone Cpnvention Center 9:00am=11:00am, April 14, 1997 During the ACS meeting in San Francisco MSI is organizing a seminar on the Cerius2 software developer's toolkit (C2.SDK). C2.SDK allows you to plug your own chemistry applications into MSI's Cerius2 modeling environment. You can link in existing software or develop entirely new applications. You concentrate on the scientific side of your program and C2.SDK takes care of the molecular graphics, window management, and data visualization. C2.SDK is used to develop scientific applications that solve research problems in fields including polymer science, rational drug design, combinatorial chemistry, catalysis, chemical reactions, and protein chemistry. The C2.SDK toolkit consists of a rich API set dealing with all aspects of interfacing chemistry codes, including GUI design, structure visualization, graphing, and volumetric display. Applications can be written in FORTRAN, C, or C++. The seminar will also discuss imminent SDK extensions that allow you to run applications through the internet, or an intranet, from a web browser interface on your desktop computer (PC, or MAC). In addition, we will demonstrate the use of C2.Tcl, the scripting language for the Cerius2 interface, for simple customization of routine modeling operations. C2.Tcl is based on the standard tcl scripting language, it lets you put together a simple application with its own graphical user interface in a matter of minutes. C2.Tcl aids in all aspects of molecular modeling, in particular in drug design and protein analysis. For more information about C2.SDK and C2.Tcl: http://www.msi.com/support/sdk/ The seminar is offered free of charge. Because space is limited, attendance is by registration only. The deadline for advanced registration is April 7. You can sign up at the following URL: http://www.acs.org/meetings/sanfran/exhwksp.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Dec 16 06:34:00 EST 1996 From: burt@sandwich.pfizer.com (Catherine Burt) Message-Id: <199612161028.KAA04131@siris13.sandwich.pfizer.com> Subject: 97.04.22 Virtual Molecules - the use of computers in drug design To: chemistry@www.ccl.net Date: Mon, 16 Dec 1996 10:28:40 +0000 (GMT) Joint with the SCI Young Chemists "Virtual Molecules - the use of computers in drug design" April 22nd, 1997 Glaxo Wellcome, Stevenage, UK Contact:Dr. Mike Hann. Glaxo Wellcome R&D, Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY Telephone:+44 1438 745745 Fax:+44 1438 764918 Email:mmh1203@ggr.co.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From richard@tc.cornell.edu Mon Mar 10 08:30:00 EST 1997 Date: Mon, 10 Mar 1997 08:30:01 -0500 From: Richard Gillilan To: chemistry@www.ccl.net MIME-Version: 1.0 CC: richard@TC.Cornell.EDU Subject: 97.04.24 CTC Docking Workshop Content-Type: multipart/mixed; boundary="------------623163DE6956" This is a multi-part message in MIME format. --------------623163DE6956 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit (submitted by richard@tc.cornell.edu) --------------623163DE6956 Content-Type: text/plain; charset=us-ascii; name="final_annouc" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="final_annouc" ******************************************* CORNELL THEORY CENTER WORKSHOP Flexible Ligand Docking for Drug Design April 24 - 26, 1997 ******************************************* http://www.tc.cornell.edu/~richard The Cornell Theory Center (CTC) will hold a workshop on the use of Monte Carlo methods for predicting the conformations of small ligands bound to proteins. Class size will be limited to 12 to allow each participant to work on an SGI workstation. The workshop will be highly practical in nature, focusing on how to run the RESEARCH docking package, a Monte Carlo-based docking code created at the University of Alberta. The RESEARCH algorithm was highly successful at the recent CASP2 competition for structure prediction (http://PredictionCenter.llnl.gov/). The format will be short lectures delivered by the authors of RESEARCH interspersed with periods of laboratory time. Worked examples will be provided for those who do not wish to bring their own data. A huge variety of test ligands will be available via the NCI 3D structural database (http://epnws1.ncifcrf.gov:2345/dis3d/3Ddatabase/dis3d.html). An experimental virtual reality interface to RESEARCH will be available for use in CTC's Visual Insight Zone, a state-of-the-art immersive interactive graphics environment. Speakers: Trevor Hart and Steven Ness Department of Medical Microbiology and Immunology Univeristy of Alberta, Canada Richard Gillilan Cornell Theory Center Ithaca, NY The workshop will cover o Molecular force fields: a practical guide (including an intro to CTC's automatic assignment library for the recently published MMFF94 force field) o Introduction to molecular docking o Analysis of data and prediction o Docking with genetic algorithms o Database screening o Virtual reality (hands-on) Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their projects. The licenses for home-institution or corporate use of the RESEARCH package may be purchased from the authors. Contact Trevor Hart (hart@ualberta.ca) for details. Accommodations Attendees are responsible for their own hotel reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is strongly recommended. We have reserved a block of rooms at the Best Western. If you want one, tell them you are with the "Theory Center Docking Workshop." Please make your reservation before April 1, 1997 if possible. Sheraton Inn (>3mi) One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Statler Hotel (1 block away) Cornell University Campus 607/257-2500 FAX: 607/257-6432 Collegetown Motor Lodge (10 minutes walking) 312 College Avenue, Ithaca 607/273-3542 800/745-3542 FAX: 607/272-3542 Best Western University Inn (about 1 mile) East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply Due to restricted space, registration for this workshop is limited. The completed application form, along with payment, must be received by Thursday March 27, 1997. Applications will be accepted after this date if openings still remain. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications that do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to overenrollment. Payment scale, payable to Cornell University: Academic participants: $70 Corporate Partnership Program members: $250 Other corporate participants: $350 Notification will made upon receipt of your application with payment. ------------------------------------------------------------------------- REGISTRATION FORM Flexible Ligand Docking Name __________________________________ Institution ______________________________ Address ________________________________ Phone _____________ Fax _________________ Preferred e-mail address ___________________ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: ___________________ (required to set up new supercomputer accounts) List special needs: ________________________ (e.g., mobility impaired) Account number to charge: _________________ (Cornell applicants only) Academic discipline _______________________ (e.g., mathematical sciences, geosciences, chemical engineering) Status (check all that apply): __ Academic __ Undergraduate Student __ Graduate Student __ Postdoctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): ________________________ __ Corporate/Commercial __ Research staff __ Other (explain): ________________________ __ Name of Firm: _________________________ Indicate which of the following best describes you (optional): __ African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) ____________________ This application form and payment must be received by March 27, 1997 Send to: Kathy Shippos Workshop Assistant Cornell Theory Center 424 Rhodes Hall Ithaca, NY 14853-3801 (607) 254-8640 kshippos@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. --------------623163DE6956-- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Wed Nov 6 22:23:00 EST 1996 From: jkl@ccl.net Date: Thu, 7 Nov 1996 14:19:03 +1100 Subject: 97.04.28 Solid And Solution Phase Combinatorial Synthesis To: jkl@ccl.net Solid And Solution Phase Combinatorial Synthesis An In-Depth, Comparative Evaluation of Both Solid And Solution Phase Techniques Small Molecule Synthesis Of Mixtures & Solid Compounds Encoding & Deconvoluting & Screening Methods Small Molecule Synthesis of Single Compounds Compound Characterization & Analysis Assaying Purity & Structural Identity Automated Synthesis Synthesis & Post-Synthesis Informatics Automated Purification Methods Reagent Preparation & Sample Processing Sample Registration, Tracking & Structure Retrieval April 28-29, 1997 The Crowne Plaza, New Orleans New Orleans, LA [Attend The Annual "Jazz in Heritage Festival", April 24-27 Register Early!] Program ======= Monday, April 28, 1997 7:45 Registration and Continental Breakfast 8:40 Chair's Opening Remarks Applications Of Solid And Solution Phase Combinatorial Synthesis In Drug Discovery David M. Floyd, Ph.D. Vice President of Discovery Chemistry BRISTOL MYERS SQUIBB SMALL MOLECULE SYNTHESIS Of MIXTURES 9:00 Heterocycles For Lead Generation -Novel structural elements -Variable ring size -Variable flexibility -Natural product-like with systematic synthesis -Solid phase synthesis; automated David Mendel, Ph.D. Senior Organic Chemist LILLY RESEARCH LABORATORIES 9:35 Solution Phase Combinatorial Chemistry: Discovery Of Linear And Cyclic Polyamines With Potent Antibacterial Activity By Solution Phase Simultaneous Addition Of Functionalities -Isis has invented a unique combinatorial chemistry composed of tertiary nitrogen and heterocyclic scaffolds -Isis builds its libraries by a proprietary "solution phase, simultaneous addition of functionalities (SPSAF)" approach -Libraries generated are of low molecular weight, diverse, information rich and present various levels of constraint (linear, cyclic, spherical shapes) -Versatile synthetic methodologies allow a variety of scaffolds (footprints) to be rapidly prepared -Extensive libraries from libraries methodologies have been developed -Libraries can be rapidly prepared (less than 5 days) in 250-1000 mg. quantities -Methodologies to selectively target RNA motifs with cationic, constrained tertiary nitrogen scaffolds are in progress -Libraries are single compounds from linear and cyclic tertiary nitrogen scaffolds exhibit potent antibacterial activity P. Dan Cook, Ph.D. Vice President of Chemistry ISIS PHARMACEUTICALS, INC. 10:10 Synthesis On Soluble Polymers: Liquid Phase Parallel Synthesis Of Chemical Libraries -The "Liquid Phase Parallel Synthesis" combines strategic features of both solid phase synthesis and solution phase synthesis -This method uses a supporting polymer (polyethylene glycol) that is soluble in the reaction media and the polymer can be precipitated selectively for isolation and purification purposes -Excess reagents and byproducts were removed by simple filtration -This technology allows reactions to be followed by NMR and TLC -The use of PEG resin as a soluble support for the synthesis of small organic molecules is demonstrated by the synthesis of several chemical libraries Soan Cheng, Ph.D. Senior Research Chemist COMBICHEM, INC. 10:45 Coffee & Tea ENCODING & DECONVOLUTION METHODS 11:10 Encoded Combinatorial Library Directed Toward The Discovery Of Aspartyl Protease Inhibitors -Design, synthesis and encoding -Screening against two aspartyl protease enzymes -Decoding of active components Theodore O. Johnson, Ph.D. Research Scientist PHARMACOPEIA, INC. 11:45 Synthesis And Deconvolution Methods For Mixture-Based Heterocyclic Combinatorial Libraries -The synthesis of many complex heterocycles has been achieved on solid phase -Synthesis of mixtures of these heterocycles by the "split and recombine" method greatly enhances the efficiency of the organic chemist -Screening libraries of heterocycles as organized mixtures is very efficient and does not necessitate a high-throughput assay -Active compounds are identified by iterative deconvolution or PositionalScan methods Michael C. Griffith, Ph.D. Senior Research Chemist HOUGHTON PHARMACEUTICALS, INC. 12:20 Luncheon For Speakers And Attendees 1:50 Radiofrequency Encoding As A Tool In The Synthesis Of Organic Compound Libraries: Combining The Advantages Of Parallel And Split-Pool Synthesis -Radiofrequency memory chip technology -Encoding orthogonal to chemical synthesis -Synthesis of 102-104 discrete compounds in 5-10 mg amounts -Automated microreactor handling using the AccusortTM split approach A. W. Czarnik, Ph.D. Senior Director, Chemistry IRORI QUANTUM MICROCHEMISTRY 2:25 Adventures In Screening: To Mix Or Not To Mix...Strategies And Experiences -Making and screening mixtures from single compound libraries -Synthesising non-encoded combinatorial mixtures for lead discovery -Deconvolution strategies -Single compound combinatorial synthesis for lead optimization Alex Harris, Ph.D. Director, Biochemical Pharmacology CHIRON CORPORATION SMALL MOLECULE SYNTHESIS Of SINGLE COMPOUNDS 3:00 Manual And Automated Parallel Synthesis Of Individual Compounds At Affymax -Manual and automated parallel synthesis -Application for chemical library development -Drug discovery -Development of instrumentation for parallel synthesis Valery Antonenko, Ph.D. Senior Scientist and Group Leader, High-Throughput Parallel Organic Synthesis AFFYMAX RESEARCH INSTITUTE 3:35 Coffee & Tea 3:55 Structure-Directed Parallel Unit Synthesis For Lead Generation & Optimization Joseph C. Hogan, Ph.D. Chairman and Chief Scientific Officer ARQULE, INC. METHODS FOR COMPOUND CHARACTERIZATION & ANALYSIS 4:30 A Fully Automated Mass Spectrometry-Based System For The Rapid Analysis And Purification Of Combinatorial Libraries -Fast HPLC/MS analyses achieved in 5 minutes -Comparative performance of chromatographic supports for compound separations -Fully automated purity assessment (UV and TIC) and data processing using AppleScriptsTM -Purification based on "one-sample-one-tube" format, using mass spectrometer and AppleScriptingTM to trigger fraction collection -Unattended "batch" purifications (i.e. 50 samples/instrument/night) at 10-50mg level Daniel B. Kassel, Ph.D. Director, Analytical Chemistry COMBICHEM, INC. 5:05 Chair's Closing Remarks Followed by Wine & Cheese Reception 7:30 Join your colleagues at New Orleans famous Antoine's for dinner tonight! The meal affords a great opportunity to unwind in a casual atmosphere after the first day's presentations and get to better know your fellow attendees. Three courses will be offered and four wines tasted. Price per person is $65, all inclusive. Transportation will be provided to and from the Restaurant. Please check the box on the back page registration form if you would like to join us! Tuesday, April 29, 1997 7:45 Continental Breakfast 8:30 Chairs's Recap Of Day One David M. Floyd, Ph.D. BRISTOL-MYERS SQUIBB PRI METHODS FOR COMPOUND CHARACTERIZATION & ANALYSIS (Continued) 8:40 Useful Methods To Monitor Solid Phase Reactions -Examples of common "wet chemical" tools -Analysis after cleavage from resin: pros and cons -Spectroscopic methods applied to compounds still attached to resin with a focus on IR and NMR -Examples and case histories of reaction monitoring James R. Wareing, Ph.D. Senior Fellow and Head of Combinatorial Chemistry SANDOZ, INC. 9:15 Applications Of Capillary Electrophoresis To The Analysis Of Combinatorial Mixtures -Capillary Electrophoresis -Affinity capillary electrophoresis coupled to mass spectrometry -Electrospray ionization mass spectrometry -HPLC mass spectrometry -High resolution mass spectrometry Paul Vouros, Ph.D. Bradstreet Professor of Chemistry NORTHEASTERN UNIVERSITY 9:50 The Use Of Evaporative Light Scattering In Quality Control Of Combinatorial Libraries Cheryl Garr, Ph.D. Project Manager, Synthetic and Combinatorial Chemistry PANLABS, Inc. 10:25 Coffee & Tea AUTOMATION 10:45 Applications Of Automated Synthesis In Combinatorial Chemistry -Strategies for automated combinatorial chemistry -Automation of reagent delivery -Automated workstation approach to synthesis -Development and integration of automated quality control -Data management and compound tracking Martin A. Murphy, Ph.D. Research Scientist III AMGEN, INC. 11:20 Automated Technologies For The Handling And Preparation Of Reagents And Formulation Reactants For Combinatorial Synthesis -Setup and labeling of storage containers -Reagent preparation and formulation -Inert storage and container handling -Liquid transfer techniques of reagents and reactants -Data management and spatial address in an automated system Brian Lightbody Vice President Drug Discovery Business Development ZYMARK CORPORATION 12:00 Luncheon For Speakers And Attendees AUTOMATION (Continued) 1:20 New Approaches For Solid And Liquid Material Handling At Glaxo-Wellcome -Customizing solid sample handling -Automating liquid handling -Barcoding -Solid and liquid inventory systems -Liquid storage -Future enhancements Brenda Johnson Ray Supervisor of Chemical Information Services GLAXO WELLCOME, INC. SYNTHESIS & POST-SYNTHESIS INFORMATICS 1:55 Computational Adventures In The Experimental World: Pre- And Post-Synthesis Instrument Interface Edward P. Jaeger, Ph.D. Senior Director 3-DIMENSIONAL PHARMACEUTICALS, INC. 2:30 Information Management And Combinatorial Chemistry: Reagent Tracking, Sample Registration And Structure Retrieval Maurizio Bronzetti, Ph.D. Senior Scientist, Chemistry Solutions MDL INFORMATION SYSTEMS, INC. AUTOMATED PURIFICATION METHODS 3:05 Preparative HPLC In Automated Synthesis -Rapid high-throughput preparative liquid chromatography -Column dimensions and particle size to optimize rapid analysis without loss of resolution -Autoinjection and multiple collectors for queuing capabilities -User-friendly interface to widen the user base Marion G. Young, Ph.D. Senior Research Scientist BRISTOL-MYERS SQUIBB PRI 3:40 Automated Parallel Purification Methods The generation of high quality products from combinatorial chemistry programs requires high-throughput methods for post-synthetic operations including workup, isolation, purification, and analysis. The following tools have been integrated in our laboratories to provide methods for workup, isolation, and purification: -Parallel processing -Robotic automation -Phase separation technology for liquid-liquid extraction -Solid phase extraction for product purification Sheila H. DeWitt, Ph.D. Vice President, Technical Development DIVERSOMERR TECHNOLOGIES, INC. & PARKE-DAVIS PHARMACEUTICAL RESEARCH 4:15 Chair's Closing Remarks WHO SHOULD ATTEND Pharmaceutical, Biotech and Academic Research Chemists: -Medicinal Chemists -Organic Chemists -Synthetic Chemists -Structural Chemists -Licensing PAYMENTS: The conference registration fee is $995. This includes all breakfasts, lunches, refreshments, receptions and the conference documentation workbook. Payments may be made by company check, American Express, Visa, MasterCard or Diner's Club. Please make checks payable to Strategic Research Institute, L.P. and be sure to write the registrant's name on the face of the check along with the conference code CS110. PAYMENTS MUST BE RECEIVED TEN (10) BUSINESS DAYS PRIOR TO THE CONFERENCE. Discounts: Advance Registration Drawing: Register by February 3 and your name will be entered into a drawing for a complementary pass to attend the Conference Academic Discount: The conference registration fee for full-time academic and government is $695 Poster Session We encourage attendees to display scientific work during the conference; please contact Mark Alexay at 800-599-4950, extention 251. Poster board dimensions are 6' X 4'. Registration fees are as stipulated above. You may submit an abstract for inclusion in the documentation book until April 1, 1997. The session will be limited to 10 posters. Hotel Accommodations: We have reserved a limited block of rooms with the hotel at a special discounted rate for our attendees. To secure your accommodations, please contact the hotel at least four weeks in advance and specify that you are a Strategic Research Institute conference attendee. The "rack" room rate at the Crown Plaza during the "Jazz In Heritage Festival" is $226.95. The SRI discounted rate is $135. PLEASE BOOK YOUR ROOM BEFORE FEBRUARY 28 TO BE ASSURED OF ROOM AVAILABILITY AT THIS RATE Venue: The Crowne Plaza, New Orleans 333 Powdras St. New Orleans, LA 70130 ph: 504-525-9444 fax: 504-581-7179 Travel Discounts: To take advantage of preferred airfares, please call the Business Travel Buying Group reservations center at 1-800-327-8728 and identify yourself as a Strategic Research Institute attendee/speaker. Cancellations: All cancellations will be subject to a $227 administration fee. n order to receive a prompt refund, your notice of cancellation must be received in writing (by letter or fax) five (5) business days prior to the conference. We regret refunds will not be issued after this date. The registration may be transferred to you or another member of your organization for any Strategic Research Institute conference during the next twelve months. If you plan to send a substitute in your place, please notify us as soon as possible so that materials and preparations can be made. In the event of a conference cancellation, Strategic Research Institute assumes no liability for non-refundable transportation costs, hotel accommodations or additional costs incurred by registrants. Dear Colleague: I hope you will be able to join us for an exciting and informative conference on Solid & Solution Phase Combinatorial Synthesis in New Orleans, LA on April 28-29, 1997. This is a "nuts & bolts", interdisciplinary meeting organized to provide the pharmaceutical chemist an in-depth analysis of both solid and solution phase methods and techniques for the synthesis, analysis and evaluation of combinatorial libraries. The conference is designed to enable you to do a side-by-side comparison of a variety of combinatorial techniques currently utlized for drug discovery and to explore some of the emerging techniques in this rapidly evolving field. Each section is carefully designed to take you through the steps involved in automated high-throughput synthesis and to highlight the challenges that are yet to be overcome. The meeting is set up to maximize your opportunity to compare and contrast the relative merits of the available methods in terms of your own research needs. Some of the highlights include: -Small Molecule Synthesis of Mixtures -Encoding and Deconvolution Methods -Small Molecule Synthesis of Single Compounds -Methods for Compound Characterization And Analysis -Automation -Synthesis And Post-Synthesis Informatics -Automated Purification Methods You are also cordially invited to attend the optional wine-tasting dinner at New Orleans famous Antoine's Restaurant on April 28 after the first day's presentations. The dinner is organized to promote greater after hours social interaction among participants in a casual atmosphere - it should be a lot of fun! Please register by March 21 as the private dining room will have limited capacity. To reserve your place at the conference, please complete the registration form on the back of the brochure and fax it to the sponsor, Strategic Research Institute, at 212-302-9850. You may also register by phone at 800-599-4950 (212-302-1800 outside the USA), by E-mail at info@srinstitute.com or send the form to: SRI, 500 Fifth Ave., 11th floor, New York, NY. 10110. I look forward to meeting you, or seeing you again, on April 28. Sincerely, David M. Floyd, Ph.D. Vice President of Discovery Chemistry Bristol-Myers Squibb PRI Conference Chairman David M. Floyd, Ph.D. Bristol-Myers Squibb PRI Conference Faculty Daniel B. Kassel, Ph.D. CombiChem, Inc. David Mendel, Ph.D. Lilly Research Laboratories Joseph C. Hogan, Jr. ArQule, Inc. Valery Antonenko, Ph.D. Affymax Research Institute Theodore O. Johnson, Ph.D. Pharmacopeia, Inc. Marian G. Young, Ph.D. Bristol-Myers Squibb PRI Cheryl Garr, Ph.D. Panlabs, Inc. A. W. Czarnik, Ph.D. IRORI Quantum Microchemistry Sheila H. DeWitt, Ph.D. DIVERSOMERR & Parke-Davis Pharmaceutical Research Martin A. Murphy, Ph.D. Amgen, Inc. Alex Harris, Ph.D. Chiron Corporation Brian G. Lightbody Zymark Corporation Brenda Johnson Ray Glaxo Wellcome, Inc. Edward P. Jaeger, Ph.D. 3-Dimensional Pharmaceuticals, Inc. Paul Vouros, Ph.D. Northeastern University James Wareing, Ph.D. Sandoz Maurizio Bronzetti, Ph.D. MDL Information Systems, Inc. Michael C. Griffith, Ph.D. Houghton Pharmaceuticals, Inc. P. Dan Cook, Ph.D. Isis Pharmaceuticals, Inc. Soan Cheng, Ph.D. CombiChem, Inc. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Feb 26 14:39:00 EST 1997 Date: 26 Feb 97 12:36:41 EST From: Henry Stewart Pubs <100622.3264@CompuServe.COM> To: Computational Chemistry Subject: 97.04.30 Bioinformatics Conference Henry Stewart Conference Studies is holding a One-Day Conference on"Successfully Integrating Bioinformatics into Drug Discovery" on Wednesday, 30 April 1997 at The Cafe Royal, London W1. Speakers include Dr Mark Cortelyou from Oxford Molecular Group, Dr Tom Flores and Dr Chris Sander from EMBL - EBI, Dr Stuart Green from the University of Leeds, UK, Dr Diana Hill from Xenova Ltd, Professor Rod Hubbard from the University of York, UK, Dr Andrew Lyall from Glaxo Wellcome R & D, and Dr Tony Parsons from Pfizer Central Research. The fee for the conference is L365/$625 plus VAT at 17.5%. There is a special rate for academics at L250 plus VAT. For further enquiries or details on the programme conference, please contact Kavita Nayar, Henry Stewart Conference Studies, Russell House, 28/30 Little Russell Street, London WC1A 2HN, tel: +44 (0) 171-404 3040, fax: +44 (0) 171-404 2081, email: 100622.3264@compuserve.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Wed Nov 6 22:23:00 EST 1996 From: Date: Thu, 7 Nov 1996 14:19:03 +1100 Message-Id: Subject: 97.05.16 7th Asian Chemical Congress(6ACC) To: ONE DAY SYMPOSIUM ON COMPUTATIONAL CHEMISTRY AND MOLECULAR DESIGN at the 7th Asian Chemical Congress(6ACC) 16-20 May 1997 International Conference Centre HIROSHIMA, JAPAN The symposium will cover research in computational chemistry, molecular design of drugs and materials and bio-organic chemistry. The symposium will follow a similar format to that of the successful computational chemistry symposia held at the 5th Asian Chemical Congress in Kuala Lumpur in 1993 and 6th Asian Chemical Congress in Manila in 1995. Papers discussing research conducted in any of these broad areas are now requested by the Symposium convenors. Requests for further information on the computational chemistry symposium, and expressions of interest, should be directed to the convenors:- Dr. David Winkler Phone: 61-3-9542-2244 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Rosebank MDC D.Winkler@chem.csiro.au Clayton 3168 Australia Prof. Xu Zhihong Laboratory of Computer Chemistry Academia Sinica xu@lcc.icm.ac.cn Beijing Abstracts of papers (one inch margins, A4 paper, single spaced 10 point Times, Courier, Pica or Elite typeface, title in bold capitals) should be submitted to the Secretariat as soon as possible. Please send copies to the computational chemistry convenor as well. P R O G R A M SESSION 1 MOLECULAR DESIGN OF BIOACTIVE AGENTS 0900-0930 Prof. Toshio Fujita (Fujitsu Kansai, Japan) - "Experimental Theoretical Chemistry: A Contradiction in Terms?" 0930-1000 Prof. Yoshi Takahashi (Toyohashi Institute of Technology, Japan) 1000-1030 Contributed paper 1030-1100 MORNING TEA SESSION 2 MOLECULAR DESIGN OF MATERIALS 1100-1130 Dr. Suichi Iwata (University of Tokyo, Japan) 'Dealing with complexity in the current information environment' 1130-1200 Dr. Xiaoxia Li (LCC, Academia Sinica)- "Internet Network System and Resources for Chemistry- The Internet in China and WWW for ChIN" 1200-1230 Contributed paper. 1230-1400 LUNCH SESSION 3 NEW FRONTIERS IN COMPUTATIONAL CHEMISTRY 1400-1430 Prof. Warren Hehre (Wavefunction Inc)- "Conformations of C60 analogues" 1430-1500 Prof. Eiji Osawa (Toyohashi University of Technology, Japan)- "Molecular orbital studies of conducting polymers" 1500-1530 Contributed paper 1530-1600 AFTERNOON TEA SESSION 4 THEORY AND EXPERIMENT IN CHEMISTRY 1600-1630 Dr. Dave Winkler (CSIRO Australia) "Use of DFT and EMS to Study Strained Ring Structures" 1630-1700 Contributed paper Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2477 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers http://www.csiro.au Private Bag 10,Clayton South MDC, http://www.wark.csiro.au Clayton 3169, Australia [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From samford@picasso.chem.uab.edu Wed Mar 5 14:39:00 EST 1997 Date: Wed, 05 Mar 1997 13:30:39 -0600 From: Morgan Ponder To: chemistry@www.ccl.net Subject: 97.05.16 26th Southeast Theoretical Chemistry Association (SETCA) The 26th Southeast Theoretical Chemistry Association (SETCA) will meet on May 16 and 17, 1997, at the University of Alabama at Birmingham in Birmingham, Alabama. A block of rooms has been reserved at the Radisson Hotel Birmingham, located at 808 South 20th St., which is walking distance to the campus meeting site, the Hill University Center Room 412-413. The SETCA rate is $68 (+8% tax) for single or double occupancy, and is guaranteed until the end of April. Be sure to mention that you are attending SETCA. You must make your own reservations by calling the hotel directly at 205-933-9000 or by using the toll-free number 1-800-333-3333. The Radisson offers complementary transportation to the airport, and free parking in the parking deck for guests. We plan to roughly follow the traditional format of a mixture of talks and posters, with perhaps a panel discussion. An informal reception will also be held in the Hill University Center on Thursday night, May 15, from 6:00 to 9:30 p.m. A banquet will be held Friday night at 7:30 p.m. The registration fee is $20 and covers the cost of the banquet. Tickets for non-SETCA attendees (please give the names) are $15 if they wish to attend the banquet. Dinner reservations and checks (payable to UAB Department of Chemistry) should be mailed to Tracy Hamilton, Department of Chemistry, University of Alabama at Birmingham, Birmingham, AL, 35294-1240, and must be received by April 30. Registration can be done over the Web (http://sleeper.chem.uab.edu) or by mail at the address given above. The deadline for registration is also April 30. The list of participants who register by WWW will be on a list that is publicly available at the SETCA 26 Web site. The final program, and information on UAB and Birmingham, will be mailed in early May. If you are on the SETCA mailing list, you will also receive a hard copy of this notice through the mail. If you want to be added to or removed from the mailing list, send an email message to samford@picasso.chem.uab.edu. We hope to see you at SETCA 26, Tracy P. Hamilton, Morgan C. Ponder, and Kiet Nguyen March 4, 1997 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From clmarshall@anl.gov Mon Oct 28 16:37:00 EST 1996 Message-Id: <3.0b36.32.19961028152713.005778a8@anlchm.chm.anl.gov> Date: Mon, 28 Oct 1996 15:30:43 -0600 To: jkl@ccl.net From: Chris Marshall Subject: 97.05.18 15th Meet. North American Catalysis Society The 15th Meeting of the North American Catalysis Society (normally the largest and most prestigious of the year) is being held on May 18-23, 1997 in Chicago. The deadline for receiving abstracts for oral presentations has passed (November 1) and we have sent all abstracts received (~350) to the session chairs for review and decision regarding oral versus poster presentations. Because of the opening of additional floor space at the hotel, we have about 100 openings for poster presentations and will accept any abstracts for the poster session up until January 15, 1997. If you or any graduate students have papers that you would like submitted as posters I would request that you get them in before the Christmas holiday (about December 20 or so) to: Dr. Jeffrey T. Miller Secretary, 15th NAM Amoco Research Center 150 West Warrenville Road Naperville, IL 60566-8460 Information on the meeting, a list of sessions and instructions to authors can be found on the 15th NAM Web page at: http://www.anl.gov/NAM [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Wed Aug 28 14:10:00 EDT 1996 Message-Id: <199608281810.OAA18907@bedrock.ccl.net> From: Sebastian Reich Subject: 97.05.21 2nd Int. Symp. Algorithms in Macromolecular Modelling To: chemistry@ccl.net Date: Wed, 28 Aug 96 11:11:27 PDT Second International Symposium Algorithms for Macromolecular Modelling Konrad-Zuse-Zentrum Berlin May 21 -- 24, 1997 _______________________________________ The symposium will bring together scientists from various branches of (applied) mathematics, physics, chemistry, and biology who have been working on molecular dynamics and molecular modelling. The emphasis of the symposium is on the numerical and algorithmic challenges to achieve significant gains in the performance and reliability of algorithms for the simulations of proteins, nucleic acids and other polymers. Topics appropriate to the symposium include: advanced time-stepping in molecular dynamics, electrostatics, quantum-classical dynamics, structure determination, and free energy and ensemble calculations. A partial list of speakers includes H.J.C. Berendsen (Groningen), J. Board (Duke), B.R. Brooks (NIH), R.B. Gerber ( Jerusalem), H. Grubm"uller (Munich), W.F. van Gunsteren (ETH), J. Hermans (UNC), M. Holst (Caltech), M. Kuczera (KU), A. Mark (ETH), B. Leimkuhler (UK), S. Reich (ZIB), T. Schlick (NYU), K. Schulten (UIUC), Ch. Sch"utte (ZIB), D. Shalloway (Cornell), R.D. Skeel (UIUC). The workshop is being organized by B.R. Brooks, W.F. van Gunsteren, J. Hermans, A. Mark, B. Leimkuhler, and R.D. Skeel with P. Deuflhard and S. Reich as the local organizing committee. Dealine for registration and submission is Nov. 15, 1996. The number of participants is restricted to about one hundred. Please address any further inquiries to Sebastian Reich Konrad-Zuse-Zentrum Berlin Heilbronner Str. 10 D-10711 Berlin - Germany http://elib.zib-berlin.de:88/MacroMM97/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Feb 24 06:28:00 EST 1997 Message-ID: <3311759D.1BDE@pharm.auth.gr> Date: Mon, 24 Feb 1997 13:04:00 +0200 From: Alexandros Alexidis To: chemistry@www.ccl.net Subject: 97.05.23 5th Conference in Advanced Medicinal Chemistry Errors-To: ccl@www.ccl.net Precedence: bulk MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=unknown-8bit ************************************************* 5th CONFERENCE IN ADVANCED MEDICINAL CHEMISTRY "Molecular Aspects of Drug Action in Drug Design" May 23-25, 1997, Thessaloniki, GREECE. ************************************************* Under the Auspices of the European Federation for Pharmaceutical Sciences. Organisation: The Department of Pharmaceutical-Medicinal Chemistry, School of Pharmacy, Aristotelian University of Thessaloniki, in Collaboration with the Panhellenic Union of Pharmacists, organises the 5th Conference in Advanced Medicinal Chemistry, on 23, 24 and 25 of May 1997. The theme of the Congress this year will be: Molecular Aspects of Drug Action in Drug Design. There will be eight world-wide recognised authorities in the field as invited speakers. Objective: The objective of this Conference is the presentation of the new developments in drug design, approached from different ways, by well recognised authorities in Medicinal Chemistry in the broad sense. Another important objective is the contact of the invited speakers among themselves and with their Greek and other attending pharmacochemists, through the scientific discussions and the social meetings. Small to medium size scientific conferences have the advantage to offer exiting scientific discussions, in an informal and friendly manner. The high standards of these Conferences in Advanced Medicinal Chemistry in Thessaloniki are guaranteed by the special selection of the world-wide known authorities who are invited as speakers. Audience: Pharmacochemists, Pharmaceutical Scientists oriented in Drug Design, Molecular and Biochemical Pharmacology and Toxicology, Medical Scientists interested in the molecular aspects of drug actions and drug interactions, Biologists, Biochemists, Chemists and Agriculture Scientists interested in xenobiotic, food Biochemistry and environmental pollutants. PRELIMINARY SCIENTIFIC PROGRAMME MAY 23 1. Professor C.C Wermuth, Strasburg: "New cholinergic drugs for Alzheimer's disease". 2. Professor W. Schunack, Berlin: "Histamine H3-receptor agonists and antagonists: Chemical, pharmacological and clinical aspects". 3. Professor E. Mutschler, Frankfurt: "Muscarine receptor subtypes - targets for innovative new drugs". 4. Professor B. Testa, Lausanne: " The lipophilicity in drug design - significance and applications". MAY 24 5. Professor N.P.E. Vermeulen, Amsterdam: "Molecular Toxicology and Drug Discovery / Drug Design". 6. Professor P. MoldŽus, SšdertŠlje: "Use of mechanistic studies in the safety evaluation of drugs. 7. Professor K.J. Netter, Marburg: "The effect of diet on drug metabolism". 8. Professor M. Rowland, Manchester: "Pharmacokinetic issues in site specific drug delivery and targeting". POSTERS There will be few Posters showing the Pharmacochemical Research conducted in the Departments of Pharmaceutical-Medicinal Chemistry in Thessaloniki, Athens and Patras, as well as in other research centres in Greece. SOCIAL PROGRAMME There will be a Welcome Reception, an official Dinner and an Excursion to an archaeological place in the countryside and Mount Olympus. It is exiting to visit the places where kings Philippe and Alexander the Great lived and Aristotle taught. REGISTRATION FEES $ 60, Students: $ 30 LOCATION Auditorium B, Old Conference Centre of the International Trade Fair of Thessaloniki - HELLEXPO CONFERENCE SECRETARIAT - INFORMATION P.N. Kourounakis and E.A. Rekka, Department of Pharmaceutical - Medicinal Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, Thessaloniki 540 06, GREECE. Telephone: 3031 - 997621, 997614. Fax: 3031 - 997622 For any information please check : WWW: http://amorgos.pharm.auth.gr/CAMC/ -- Alexandros Alexidis Aristotle University of Thessaloniki School of Pharmacy, Dept. Medicinal Chemistry Thessaloniki 54006, GREECE. Tel: 031-997627, Fax: 031-997622 e-mail: alexidis@pharm.auth.gr www: http://amorgos.pharm.auth.gr/alexidis/home.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From usdccz73@ibmmail.com Mon Nov 25 16:34:00 EST 1996 From: Message-Id: <199611252134.QAA17944@www.ccl.net> Date: Mon, 25 Nov 1996 10:16:40 EST To: Chemistry@www.ccl.net Subject: 97.05.28 29th ACS Central Regional Meeting, Midland, Mich NOTE FROM: C. Peter Qian NITC EXPR CTR CO41B1 Dow Corning Corp. SUBJECT: Call for Papers, 29th ACS Central Regional Meeting, Midland, Mich A symposium titled Computational Tools for Today's Chemist will be held at 29th ACS Central Regional meeting in Midland, Michigan, USA during May 28-30, 1997. The topics include materials properties, drug design and method development using computational chemistry and molecular modeling tools. The organizers would like to focus on how the computational tools contribute to the successful applications in their research and development both in industries and academia. Abstracts with 200 to 300 words in standard ACS abstract format must be received by Friday, January 17, 1997. A standard ACS abstract form can be obtained by calling 1-800-227-5558 or by internet at http://www.acs.org/meetings/abstract/abinfo.html. You may send abstracts to Dr. Tyler B. Thompson by one of the following methods: e-mail acscrm@dow.com or conventional mail: 1801 Building The Dow Chemical Company Midland, MI 48674-1801 The organizers also need one or two invited speakers for this symposium, and welcome volunteers and suggestions about the possible candidate. Please send questions regarding this session to: C. Peter Qian Process Engineering - CO41B1 Dow Corning Corporation Midland, MI 48686 usdccz73@ibmmail.com Tel: (517)496-6938 Fax (517)496-5121 C. Peter Qian NITC EXPR CTR, CO41B1, Dow Corning Corp. Midland, MI 48686-0994 usdccz73@ibmmail.com, Tel. (517)496-6938, Fax (517)496-5121 ------------------------------------------------------------ Symposium Announcement and Call for Papers 1997 Computational Chemical Kinetics and Reaction Dynamics American Chemical Society 29th Central Regional Meeting May 27-30, 1997 Midland, Michigan This symposium will focus on examples where theoretical methods are used to solve issues of mechanism and to unravel interesting kinetic and dynamic properties of chemical reactions. Analysis of the accuracy and insights available from new theoretical approaches will be encouraged. The symposium is open to a broad range of theories from accurate quantum methods to the ever successful Transition State Theory. Distinguished speakers include: K.N. Houk W.L. Hase G.A. Petersson H.B. Schlegel T. Truong Abstracts may be forwarded by e-mail to the organizer and are due by early January, 1997. Organizer of the symposium: Joey W. Storer (jstorer@dow.com) The Dow Chemical Company Computing, Modeling & Information Sciences 1776 Building Midland, MI 48674 517-636-7883 FAX: 517-636-5406 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From dft@chem.duke.edu Wed Jul 31 12:43:00 EDT 1996 Date: Wed, 31 Jul 1996 11:34:20 -0400 (EDT) To: jkl@ccl.net Subject: 97.06.03 DENSITY FUNCTIONAL THEORY AND APPLICATIONS DFT Symposium at Duke, June 3-7, 1997 Dear Colleague, We are sending you a copy of the second circular, the registration form and the accommodation reservation forms for the DFT Symposium at Duke. I apologize for the inconvenience this email may cause. (1) The first deadline for registration at a reduced rate is March 15, 1997. (2) Please submit an abstract for your poster by April 15, 1997. Follow the instructions in the second circular for the submission of the abstract. (3) The formatted documents (MS WORD, Postscript, and rtf) of the second circular, the registration form and the accommodation reservation forms will be available in a few days from the Symposium website "http://www.chem.duke.edu/special/dft/ ". We are looking forward to seeing you at Duke in June 1997 and we are looking forward to a successful symposium. Best Wishes, Weitao Yang -------------cut here ------------------------------- ******************* * SECOND CIRCULAR * ******************* Symposium on Density Functional Theory and Applications A Satellite Symposium of the 9th International Congress of Quantum Chemistry June 3-7, 1997 Duke University, Durham, North Carolina, USA Web Site: http://www.chem.duke.edu/special/dft/ A. ORGANIZING COMMITTEE Symposium Organizers: Weitao Yang Mel Levy Duke University Tulane University yang@chem.duke.edu Local Organizing Committee: Lee Bartolotti Donald B. Chesnut Max Berkowitz Jianping Lu B. CORRESPONDENCE Symposium on Density Functional Theory c/o Janet Tippett Department of Chemistry Duke University Box 90347 Durham, NC 27708-0347, USA Fax: (919) 660-1605 -- Attn.: Janet Tippett Phone: (919) 660-1505 Email: dft@chem.duke.edu Web site: http://www.chem.duke.edu/special/dft/ C. SYMPOSIUM SITE AND SCHEDULE The Symposium will be held in the Paul M. Gross Chemical Laboratory on the campus of Duke University. Morning sessions will begin at approximately 8:30 a.m. with a lunch break of one to two hours. Afternoon sessions will begin at approximately 1:30 and end no later than 6:30 p.m. There will be morning and afternoon breaks every day. The BBQ dinner will be held at 7:00 p.m. on the portico of the Paul M. Gross Chemical Laboratory. The banquet will be held at the Regal University Hotel and will begin at 7:30 p.m. June 3: 6:00 p.m., Reception, Paul M. Gross Chemical Laboratory, Duke Campus 7:30 p.m., Poster Session I June 4: Lectures Lunch Lectures/Posters I* Carolina BBQ dinner June 5: Lectures Lunch Lectures/Posters II Panel Discussion June 6: Lectures Lunch Lectures/Posters II* Banquet June 7: Lectures Lunch Lectures June 8: 9:00 a.m., Bus leaves for Atlanta** * The second day continuation for the poster session. **The bus will leave Durham at approximately 9:00 a.m. on Sunday, June 8, 1997 and arrive in Atlanta at approximately 5:00 p.m. that night. A stop will be made along the way for lunch. The fee for this transportation is $45.00 per person and must be paid along with the registration fee(s). Please Note: (1) Registration fees cover the Reception on June 3 and all the meals listed above. (2) Please contact Mrs. Janet Tippett for any special dietary needs. D. FEES AND REGISTRATION Fees Before March 15, 1997: $300 for regular participants, $200 for students Before April 15, 1997: $350 for regular participants, $250 for students After April 15, 1997: $400 for regular participants, $300 for students. (based on availability) Registration for Accompanying Person: $75 Bus transportation to Atlanta: $45/per person Registration Registration forms and information should be sent to: Symposium on Density Functional Theory c/o Duke University Conference Services 2010 Campus Drive Box 90841 Durham, North Carolina, 27708-0841, USA. Phone:(919) 681-4441 Fax:(919) 681-4451 E-mail:confserv@mail01.adm.duke.edu Registration Forms, with payment, may be sent by mail or fax. March 15, 1997 is the deadline for reduced registration fees. Please use the registration form provided. Information should be typed. E. CANCELLATION POLICY Prior to March 15, 1997 the full registration fee is refundable. From March 16, 1997 to May 5, 1997 the registration fee minus $50.00 will be refunded. After May 5, 1997 no registration fees or other fees (if applicable) will be refunded or accepted. Cancellations must be in writing and sent to Duke University Conference Services at the address listed on the registration form. F. ACCOMMODATIONS Hotel accommodations are the responsibility of the participant. A block of rooms has been booked at the Regal University Hotel for symposium participants and guests. There are also a limited number of rooms available in student dormitories. Detailed information about both of these options is available on the accommodation forms which are included at the end of this circular. Regal University Hotel Phone: (919) 383-8575 2800 Campus Walk Avenue Fax: (919) 383-8495 Durham, NC 27705-4479, USA Cost: $98.00/single; $110.00/double per room (per night) Duke University Residence Halls Phone: (919) 681-4429 Duke Univ. Conference Services Fax: (919) 681-4451 Box 90841 Durham, NC 27708-0841, USA Cost: $39.00/single; $53.00/double per room (per night) G. SUBMISSION OF ABSTRACT All contributed papers will be presented as posters. Participants who wish to present a paper are requested to send an Abstract to: Symposium on Density Functional Theory c/o Janet Tippett Department of Chemistry Duke University Box 90347 Durham, NC 27708-0347, USA, or Email: dft@chem.duke.edu Note that the final deadline for abstracts is April 15, 1997. After that, abstracts may not be printed. The abstract should include the title, authors, complete address, and the body. Both camera-ready printed abstracts or e-mailed abstracts will be accepted. Faxed abstracts will not be accepted. For Camera-Ready Printed Abstract Submission 1. The abstract should be typed on one page of plain, white paper (US letter paper, 8.5 by 11.0 inches). Font size should be no less than 10 pts. Leave at least a 1.0 inch margin on all sides. The printed area should not exceed 6.5 by 9 inches. 2. Underline the name of the presenting author. This name will be used to edit the abstract book. Indicate if the abstract is for an invited paper or a contributed paper. For Email Abstract Submission 1. Make sure that your email massage indicates (a) the name of the presenting author, and (b) if the abstract is for an Invited paper or contributed paper. 2. Submit your abstract in unformatted text, or in the Rich Text Format (rtf) ONLY as an attached file. H. PROCEEDINGS The Proceedings of the Congress will be published in the International Journal of Quantum Chemistry after a proper refereeing process. Both contributed and invited papers should be submitted in triplicate at the beginning of the Symposium. For preparation of the manuscript, please see Instructions to Authors in the International Journal of Quantum Chemistry (http://www.kvac.uu.se/ijqc.html ). Please include the completed copyright form provided in the journal. I. INSTRUCTIONS FOR POSTER PRESENTATIONS The first poster session will start at 7:30 PM, Tuesday, June 3. Each poster will be displayed for two days and the official presentation will be on the first day. All posters will be displayed in the lobby of the Paul M. Gross Chemical Laboratory. The poster stands will provide a display area of approximately 1.2 x 1.2 m. Materials for attaching posters will be provided. J. SPEAKERS INCLUDE: Jan Andzelm (USA) Julio A. Alonso (Spain) Neil W. Ashcroft (USA) E. J. Baerends (Netherlands) Rodney J. Bartlett (USA) Axel Becke (Canada) Kieron Burke (USA) Roberto Car (Switzerland) P. K. Chattaraj (India) Delano Chong (Canada) Morrel H. Cohen (USA) Ernest R. Davidson (USA) Bernard T. Delley (Switzerland) John F. Dobson (Australia) Brett I. Dunlap (USA) Jose L. Gazquez (Mexico) Andreas Goerling (Germany) Eberhard K. U. Gross (Germany) Nicholas C. Handy (UK) Andrzej Holas (Poland) Benny G. Johnson (USA) Walter Kohn (USA) Joseph B. Krieger (USA) David C. Langreth (USA) Mel Levy (USA) Jianping Lu (USA) Eduardo V. Ludena (Venezuela) Norman H. March (UK) Richard M. Martin (USA) Wilfried J. Mortier (Belgium) Agnes Nagy (Hungary) Roman Nalewajski (Poland) Robert G. Parr (USA) Jerome K. Percus (USA) John P. Perdew (USA) Peter Politzer (USA) John A. Pople (USA) Dennis R. Salahub (Canada) Otto F. Sankey (USA) Andreas Savin (France) Gustavo E. Scuseria (USA) Lu J. Sham (USA) Vedene Smith (Canada) Alain St.-Amant (Canada) Ellen B. Stechel (USA) Micheal P. Teter (USA) Andreas K. Theophilou (Greece) Sam B. Trickey (USA) Thanh N. Truong (USA) Cyrus J. Umrigar (USA) Giovanni Vignale (USA) Weitao Yang (USA) Tom Zeigler (Canada) J. VISA AND INVITATION LETTER Participants who need visas should consult their local US Embassy or Consulate for details. If a formal invitation letter is needed, please contact: Symposium on Density Functional Theory c/o Janet Tippett Department of Chemistry Duke University Box 90347 Durham, NC 27708, USA Email: dft@chem.duke.edu. Please include a curriculum vitae in your correspondence. K. MISCELLANEOUS INFORMATION Transportation: Information concerning transportation to and from the airport is included in the accommodation form for participants staying at the Regal University Hotel. There will be transportation available to and from the conference site each day. For participant staying at Duke University Residence Halls, please take a taxi from the airport. Bus transportation is available around campus and also throughout many areas of Durham. Weather: The average maximum daytime temperature in Durham in June is 85-90 degree F (29-32 degree C). Evenings are also usually warm (60-70 degree F). -------------cut here ------------------------------ End of the Second Circular ---------------------------------------------------- SYMPOSIUM ON DENSITY FUNCTIONAL THEORY AND APPLICATIONS A Satellite Symposium of the 9th International Congress of Quantum Chemistry ********************* * Registration Form * ********************* JUNE 3 - 7, 1997 DUKE UNIVERSITY, DURHAM, NORTH CAROLINA, USA PARTICIPANT INFORMATION: (NOTE: IT IS IMPORTANT THAT THE FOLLOWING INFORMATION IS CLEAR-PLEASE TYPE.) Name: _____________________________________________________________________ Family Name First Name Title Institution: ___________________________________________________________________________ Address: ___________________________________________________________________________ City: _______________________ State/Province: __________________________ Country: ____________________ Postal Code: _____________________________ Phone: ______________________ Fax: _____________________________________ E-mail: ___________________________ Accompanying person's name:________________________________________________ REGISTRATION FEES: (Please mark the appropriate choice) Students:* Participants: Prior to March 15 $200 ______ $300 ______ March 16 - April 15 $250 ______ $350 ______ After April 15 $300 ______ $400 ______ Accompanying person $75 ______ *To be eligible for the student registration fee, participants must submit proof of undergraduate or graduate student status. OTHER FEES: A bus will take participants from the DFT Symposium in Durham, North Carolina to Atlanta, Georgia for the 9th International Congress of Quantum Chemistry. The bus will leave Durham at approximately 9:00 a.m. on Sunday, June 8, 1997 and arrive in Atlanta at approximately 5:00 p.m. that night. A stop will be made along the way for lunch. The fee for this transportation is $45.00 per person and must be paid along with the registration fee(s). Bus transportation: ______ people (@ $45.00 per person) = $_________. CANCELLATION POLICY Prior to March 15, 1997 the full registration fee is refundable. From March 16, 1997 to May 5, 1997 the registration fee minus $50.00 will be refunded. After May 5, 1997 no registration fees or other fees (if applicable) will be refunded or accepted. Cancellations must be in writing and sent to Duke University Conference Services at the address listed at the end of this document. ***PAYMENT INFORMATION*** PAYMENTS All fees must be paid in US currency. Personal checks cannot be accepted. Amount of payment: $_________________ (Registration and transportation total from above) Type of payment: ________An institution check or money order for the amount written above is enclosed. Payment should be payable to Duke University Conference Services. ________Please charge my credit card account the amount written above. Type of Card: _____ VISA____ American Express_____ MasterCard______ Discover Card Number: _______________________________ Expiration Date: ____/____/____ Signature: _____________________________________________________________________ If payment is made by credit card, the registration form may be faxed. Please fax both pages of this form to Conference Services: FAX: (919) 681-4451 Phone: (919) 681-4441 REGISTRATION DEADLINE IS MAY 5TH. Registration Forms should be returned to: Symposium on Density Functional Theory c/o Duke University Conference Services 2010 Campus Drive, Box 90841 Durham, North Carolina 27708-0841 USA e-mail: confserv@mail01.adm.duke.edu PLEASE KEEP A COPY OF THIS FORM FOR YOUR INFORMATION. -------------cut here --------------------------------- End of the Registration Form ------------------------------------------------------- ********************************** * Accommodation Reservation Form * ********************************** REGAL UNIVERSITY HOTEL for SYMPOSIUM ON DENSITY FUNCTIONAL THEORY AND APPLICATIONS A Satellite Symposium of the 9th International Congress of Quantum Chemistry JUNE 3 - 7, 1997 DUKE UNIVERSITY DURHAM, NORTH CAROLINA, USA HOTEL INFORMATION: Single Rate (1 person): $98.00/night Double Rate (per room): $110.00/night Hotel Direct: 1-800-633-5379 Website: http:www.regal-hotels.com/durham Mail to: Regal University Hotel 2800 Campus Walk Avenue Durham, NC 27705 USA or Fax to: (919) 383-8495 or (919) 383-6035 Reservations must be made by April 4, 1997 to guarantee availability and special rate. Free Parking Close to Duke University and Research Triangle Park Free Airport Shuttle Service (7:00 am - 11:00 p.m.) Room Service 6:30 am - 2:00 pm and 5:00 pm - 10:00 pm Chancellors Quarters Bel Gusto d'Italia Restaurant Jacuzzi Lobby Bar in open atrium Indoor Swimming Pool Racquet Club facilities, tennis courts, and golf course nearby Sundeck No charge for local or toll free calls ROOM RATES INCLUDE TAX (11%) AND BREAKFAST BUFFET, TAX AND GRATUITY. RESERVATIONS MAY BE GUARANTEED WITH ONE NIGHTS DEPOSIT OR A CREDIT CARD NUMBER. DEPOSITS ARE REFUNDABLE IF RESERVATIONS ARE CANCELED 48 HOURS PRIOR TO ARRIVAL. ALL OTHER RESERVATIONS WILL BE HELD UNTIL 4 PM. SPECIAL ROOM TYPE AND/OR LOCATION IS ON A REQUEST BASIS ONLY, DEPENDING ON AVAILABILITY UPON ARRIVAL. PARTICIPANT INFORMATION: (NOTE: IT IS IMPORTANT THAT THE FOLLOWING INFORMATION IS CLEAR - PLEASE TYPE.) Name: ______________________________________________________________________ Last Name First Name Address: ___________________________________________________________________ City: _______________ State/Province: _____________ Country: ____________ Postal Code: ________________ Phone: ______________________ Fax: _______________________ E-mail: ___________________________ Arrival Date: ______________ Departure Date:_____________ Arrival Time: ______________ No. of Rooms: _____________ No. of Adults: _____________ No. of Children*: _________ Sharing Room With: _________________________ *Children Under 18 Free in Same Room with Parents. NOTE: DFT Symposium, Group #213 PAYMENT INFORMATION: ____ VISA ____ American Express ____ MasterCard ____ Discover ____ Carte Blanche ____ Diners Club Card Number: _______________________________ Expiration Date: ____/____/____ Signature: _____________________________________________________________________ -------------cut here ------------------------------------------------------------------------ End of the Accommodation Reservation Form (The Regal University Hotel) ------------------------------------------------------------------------------------------------ ********************************** * Accommodation Reservation Form * ********************************** Duke University Residence Halls for SYMPOSIUM ON DENSITY FUNCTIONAL THEORY AND APPLICATIONS A Satellite Symposium of the 9th International Congress of Quantum Chemistry JUNE 3 - 7, 1997 DUKE UNIVERSITY DURHAM, NORTH CAROLINA, USA Name of Participant:_________________________________________________________ (Type or Print) Family Name First Name Title Institution:_________________________________________________________ Address:_____________________________________________________________ City: __________________ State/Province/Country: ___________________ Postal Code:__________________ Phone: _________________________ Fax: _______________________________ Email:_______________________________ Accompanying person's name:________________________________________________________________ Should you choose to request accommodations in the Duke University Residence Halls, you need to consider: 1. No accommodations are available prior to Monday, June 2. 2. Early arrivals may check in on Monday, June 2 from 4:00pm to 7:00pm. If you cannot arrive between these hours, you should plan other accommodations. 3. Check in on Tuesday, June 3 is from 3:00pm to 6:00pm. Check-in/Check-out Information: Day and Date of Check-in: Day ___________ Date____________ Day and Date of Check-out: Day __________ Date____________ Approximate Arrival Time: ________________________________ Requested Accommodations: Room Choice: __ Single - $39.00 per night (includes local taxes) __ Double - $53.00 per night [$26.50 per night, per person] (includes local taxes) For those requesting a double room - Name of Roommate:__________________ If requesting a double room and no roommate is listed you will be assigned a single room at the single room rate. DEPOSITS A deposit equal to one day's lodging is required to hold your reserved room. Amount of Deposit:________________ CANCELLATION POLICY Prior to or on May 5, 1997 the entire amount of the accommodation deposit is refundable. After May 5, 1997 this deposit is not refundable. If you must cancel your reservation, you must submit the cancellation in writing to Duke University Conference Services at the address listed in the bottom of the page. Cancellations must be postmarked prior to May 5, 1997. TRANSPORTATION TO DUKE UNIVERSITY In formation regarding transportation to Duke University will be provided with your room confirmation letter. PAYMENTS All fees must be paid in US currency. Personal checks are not accepted. Amount of payment - Deposit amount from above: __________________ Type of Payment: ____ An institution check or money order for the amount written above is enclosed. Payment should be payable to Duke University Conference Services. _____ Please charge my credit card account the amount written above. Type of Card: _____VISA _____American Express _____MasterCard _____Discover Card Number: ________________________________________ Expiration Date:_____________________________________ Signature:_______________________________________________________ Participants choosing to stay in the Duke University Residence Halls should return this form to: Duke University Conference Services Box 90841 Durham, North Carolina, USA 27708-0841 FAX: 919/681-4451 Email: ConfServ@mail01.adm.duke.edu PLEASE KEEP A COPY OF THIS FORM FOR YOUR INFORMATION. ---------------------------------------------------------- Current Address Weitao Yang Visiting Associate Professor Department of Chemistry The Hong Kong University of Science and Technology Clear Water Bay, Kowloon Hong Kong TEL: 852-2358-7370 FAX: 852-2358-1594 Email: yang@chem.duke.edu (automatically forward to HK) ---------------------------------------------------------- Permanent Address Weitao Yang TEL: (919)660-1562 Associate Professor FAX: (919)660-1605 Department of Chemistry yang@chem.duke.edu Duke University Box 90346 Durham, North Carolina 27708-0346 ---------------------------------------------------------- Web page for the DFT Symposium, June 3-7, 1997 http://www.chem.duke.edu/special/dft/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 morokuma@euch4e.chem.emory.edu Thu Jan 16 12:53:00 EST 1997 From: Message-Id: <9701161753.AA24661@euch4e.chem.emory.edu> Subject: 97.06.09 Emory Undergraduate Research Program To: chemistry@www.ccl.net Date: Thu, 16 Jan 1997 12:53:52 -0500 (EST) UNDERGRADUATE SUMMER RESEARCH FELLOWSHIP PROGRAM In Computational Chemistry & Physics June 9-August 15, 1997 Cherry L. Emerson Center For Scientific Computation EMORY UNIVERSITY Atlanta, Georgia, USA OBJECTIVE Provide intensive research training in computational chemistry/physics including electronic structures, molecular dynamics and modeling; gain experience using an IBM SP2 supercomputer and IBM RS6000 workstations; all of which, will enhance the student's career development in computational chemistry and physics. Fellows will pursue individual research projects under the direction of faculty members associated with the Center. Lectures, seminars by faculty, and student seminars will supplement the research program. QUALIFICATONS Completion of junior undergraduate year with a major in chemistry or physics. Criteria used in determining fellowship will include college grades, relevant experience and interest, and letters of recommendation from faculty members. SPECIAL FOR THIS YEAR This summer will be exceptional, in that, the 9th International Congress of Quantum Chemistry, the most important international conference in quantum chemistry, will be held at the Emory Conference Center from June 9-14, 1997. The first week of the undergraduate program will be devoted to attending the Congress and getting aquainted with the frontiers in computational chemistry. APPLICATION DEADLINE March 31, 1997 STIPEND $3500/10 week program. Up to $300 towards travel expenses is available upon request. HOUSING Double room occupancy is available for approx. $15/night and would be deducted from stipend. WEB SITE More details of the Emerson Center and the Undergraduate Summer Research Fellowship Program in Computational Chemistry & Physics can be found at our web site: http://www.emerson.emory.edu/ TO APPLY, 1. Go to the web site above and get the necessary information and forms, 2. or contact: Professor Keiji Morokuma, Director Cherry L. Emerson Center for Scientific Computation Emory University 1515 Pierce Drive Atlanta, Georgia 30322 Phone: (404) 727-2380 Fax: (404) 727-6586 E-mail: clec@euch3g.chem.emory.edu Emory University is an equal opportunity/affirmative action employer [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Thu Jan 18 15:28:55 1996 From: Subject: 97.06.09 9th Internat. Congr. Quantum Chem ICQC 97 To: molecular-dynamics-news@mailbase.ac.uk THE 9TH INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY 9th International Congress of Quantum Chemistry Emory Conference Center Hotel Emory University Atlanta, Georgia June 9-14, 1997 SECOND CIRCULAR is now available at http://www.emerson.emory.edu/conferences/icqc97.html Those who returned the First Circular will receive a hard copy of the Second Circular in a few weeks by mail. Organized under the auspices of the International Academy of Quantum Molecular Sciences EMORY CONFERENCE CENTER HOTEL EMORY UNIVERSITY, ATLANTA, GEORGIA, USA JUNE 9-14, 1997 ___________________________________________________________________ ORGANIZING COMMITTEE Ernest R. Davidson Kieji Morokuma (Chair) Henry F. Schaefer, III LOCATION AND DATES Emory Conference Center Hotel, Emory University Atlanta, Georgia USA >From Monday, June 9, 1997 (Gathering) to Saturday, June 14 (Closing Session, Banquet) CORRESPONDENCE Keiji Morokuma 9th ICQC '97 Department of Chemistry Emory University Atlanta, GA 30322 USA Tele: (404) 727-2180 Fax: (404) 727-6586 Email: morokuma@emory.edu PROGRAM The program will include plenary and invited lectures and posters. The conference will be in English. PLENARY SPEAKERS Reinhart Ahlrichs, Institut f=9Fr Physikalische Chemie und Elektrochemie, Karlsruhe, Germany Michele Parrinello, Max-Planck-Institut f=9Fr Festk=9Arperforschung, Stuttgart, Germany Martin Quack, Laboratorium f=9Fr Physikalische Chemie, ETH , Z=9Frich, Switzerland PARTIAL LIST OF INVITED SPEAKERS Alml=9Af Clementi Heller Mayer Apeloig Cremer Hirao Musaev Armentrout Dixon Houk Nascimento Baerends Dunning Iwata Robb Bauschlicher Dykstra Jemmis Scuseria Becke Eisenstein Koch Shaik Bondybey Frenking Koga Stanton Bowers Fu Kozlowski Taylor Carsky Galabov Lischka Urban Cederbaum Gauss Light Yang Ceyer Hall Lorquet Zerner Cioslowski Head-Gordon Makri SESSION TOPICS Methods - Parallel Computation - quantum chemistry code implementation - DFT - Perturbation, Coupled Cluster, etc. (all non-variational methods) - Multi-reference Approaches - Basis Sets and Corrections for Inadequacy - Hybrid Methods (QM/MM, etc.) Applications - Photochemistry - Non-adiabatic Effects - Electronic Structure in Condensed Media - Intermolecular Interactions - Spectroscopy - Chemical Reactivity - Organic Reactions - Homogeneous Catalysts - Solid Surface, Heterogeneous Catalysis - Materials, Solid States - Biological Applications - Dynamics of Nuclear Motion - Statistical Applications - Industrial Applications SATELLITE MEETINGS 1. Density-Functional Theory and Computation Dates: June 3-7, 1997 Location: Duke University Durham, North Carolina Contact: Weitao Yang Dept. of Chemistry Duke University Durham, NC 27708-0346 Organizers: Mel Levy and Weitao Yang Email: yang@chem.duke.edu 2. Theoretical Chemistry in Biology: From Molecular Structure to Functional Mechanisms Dates: June 3-7, 1997 Location: Savannah, GA or Charleston, SC Contact: Michael Zerner Quantum Theory Project Univ. of Florida Gainesville, Florida 32611 Organizers: Peter Kollman, Harel Weinstein, and Michael Zerner Email: zerner@qtp.ufl.edu 3. Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger Dates: June 5-7, 1997 Location: Athens, Georgia Contact: H.F. Schaefer, III Ctr. for Comp. Quan. Chem. Univ. of Georgia Athens, Georgia 30602-2556 Organizers: H.F. Schaefer and P. Schleyer Email: hfsiii@uga.cc.uga.edu 4. Coupled Cluster Theory and Electron Correlation Workshop Dates: June 15-19, 1997 Location: Cedar Key, Florida Contact: Rodney Bartlett Quantum Theory Project University of Florida Gainesville, Florida 32611 Email: bartlett@qtp.ufl.edu 5. Interplay between Theory and Experiment in Molecular Spectroscopy and Dynamics Dates: June 15-18, 1997 Location: Memphis, Tennessee Contact: Peter Pulay Dept. of Chem. & Biochem. Univ. of Arkansas Fayetteville, AK 72701 Organizers: Daniel Chapman, Tom Cundari, David Dixon, B. Andes Hess, Bruce Hudson, Henry Kurtz and Peter Pulay Email: pulay@comp.uark.edu __________________________________________________________ Updated information concerning the congress can also be obtained on the internet at http://www.chem.emory.edu/icqc/icqc.html. The second circular containing registration and accommodation information will be mailed in the fall of 1996 to those who return the following response form via fax, mail or email [icqc@euch4g.chem.emory.edu]. ___________________________________________________________ Last name First Name Institution Department Address Telephone Fax E-mail ( ) I intend to aprticipate ( ) I intend to present a poster ( ) Please send the second circular [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Fri Nov 15 14:37:54 1996 From: "Marcela Madrid" Message-Id: <9611151428.ZM24069@gardel.psc.edu> Date: Fri, 15 Nov 1996 14:28:31 -0500 To: chemistry@ccl.net Subject: 97.06.25 Macromolecular Crystallography Workshop The Pittsburgh Supercomputing Center is offering a workshop on "Computational Macromolecular Crystallography", June 25-28, 1997. The workshop will provide hands-on lectures and tutorials for the programs PHASES and X-PLOR(online). Some of the recent features of X-PLOR(online) will be discussed, including probabilistic MAD phasing and torsion-angle molecular dynamics. The theory and practical considerations of isomorphous replacement will be described. Several sample data sets with worked examples will be provided, including a MAD data set. Maximum likelihood structure refinement will be approached through a discussion of the basic theory, a description of the implementation within X-PLOR, and hands-on exercises. Workshop instructors will be Prof. Axel Brunger, Yale University, Prof. Randy Read, University of Alberta, and Prof. William F. Furey, University of Pittsburgh. In addition to the exercises provided, participants are also encouraged to bring their own data, if available, to work on and discuss with the instructors. For more information about this workshop, please check the URL http://www.psc.edu/biomed/workshops/wk-97/crys97/crys97.html To apply for the workshop, please submit the following application materials: PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE Computational Macromolecular Crystallography Application Form Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ___________________________________________________ How did you learn about this workshop:_________________________________________ ******************************************************************************** REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by May 14, 1997 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein biomed@psc.edu, or (412)268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From usdccz73@ibmmail.com Thu Sep 5 10:13:00 EDT 1996 From: Date: Thu, 05 Sep 1996 09:52:45 EDT To: chemistry@www.ccl.net Subject: 97.06.28 ACS Central Regional Meeting - Midland MI NOTE FROM: C. Qian NITC EXPR CTR CO41B1 Dow Corning Corp. SUBJECT: Call for papers, 1997 ACS Central Regional Meeting Call for Papers: A symposium titled Computational Tools for Todays Chemist will be held at 1997 ACS Central Regional meeting in Midland, Michigan during May 28 - 30, 1997. The topics include materials properties, drug design and method development using computational chemistry and molecular modeling tools. The organizers would like to focus on how the computational tools contribute to the successful applications in their research and development both in industries and academia. The due data for an abstract with 200 to 300 words in standard ACS abstract format is December 31, 1996. The organizers also need one or two invited speakers for this symposium, and welcome volunteers and suggestions about the possible candidate. Please send abstracts and questions regarding this session to: C. Peter Qian Process Engineering - CO41B1 Dow Corning Corporation Midland, MI 48686 usdccz73@ibmmail.com Tel: (517)496-6938 Fax (517)496-5121 C. Peter Qian NITC EXPR CTR, CO41B1, Dow Corning Corp. Midland, MI 48686-0994 usdccz73@ibmmail.com, Tel. (517)496-6938, Fax (517)496-5121 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From FR042008@YSUB.YSU.EDU Wed Mar 12 17:40:00 EST 1997 Received: from YSUB.YSU.EDU for FR042008@YSUB.YSU.EDU by bedrock.ccl.net (8.8.3/950822.1) id RAA01264; Wed, 12 Mar 1997 17:40:12 -0500 (EST) Received: from YSUB.YSU.EDU by YSUB.YSU.EDU (IBM VM SMTP V2R3) with BSMTP id 1570; Wed, 12 Mar 97 17:38:57 EST Received: from YSUB.YSU.EDU (NJE origin FR042008@YSUB) by YSUB.YSU.EDU (LMail V1.2c/1.8c) with RFC822 id 7137; Wed, 12 Mar 1997 17:38:58 -0500 Message-Id: <199703122240.RAA01264@bedrock.ccl.net> Date: Wed, 12 Mar 97 17:38:04 EST From: "Janet Del Bene" To: chemistry@www.ccl.net Subject: 97.07.10 Buckingham Conf (Opt/Elec/Magn. Properties of Molecules) OPTICAL, ELECTRIC AND MAGNETIC PROPERTIES OF MOLECULES: A conference to celebrate the career of Professor A. D. Buckingham July 10-13 1997 Cambridge, UK FINAL CIRCULAR AND REGISTRATION FORM Preliminary Programme: (subject to change) ========================================== Thursday July 10 1997 --------------------- 12.00 - 13.30 Lunch at Pembroke College 13.00 - 14.15 Registration at the Department of Chemistry 14.15 - 14:30 Opening Remarks: Prof Alec Broers, Vice Chancellor of Cambridge University 14.30 - 15.10 An outline of the career of David Buckingham: D. P. Craig (ANU, Australia) 15.10 - 15.55 Invited Keynote Lecture: D. R. Herschbach (Harvard, USA) 15.55 - 16.25 Afternoon Tea 16.25 - 17.10 Invited Keynote Lecture: A. H. Zewail (Caltech, USA) 17.10 - 17.40 D. M. Neumark (Berkeley, USA) 17.40 - 18.10 C. A. de Lange (Amsterdam, Netherlands) 18.30 Conference photograph 19.30 Dinner at Pembroke College 20.45 Reception in the Old Library, Pembroke College (Sponsored by Taylor and Francis) Friday July 11 1997 ------------------- 9.00 - 9.45 Invited Keynote Lecture: W. Klemperer (Harvard, USA) 9.45 - 10.15 R. J. Saykally (Berkeley, USA) 10.15 - 10.45 J. M. Hutson (Durham, UK) 10.45 - 11.10 Morning Tea 11.10 - 11.55 Invited Keynote Lecture: D. A. King (Cambridge, UK) 11.55 - 12.40 Invited Keynote Lecture: J.-P. Hansen (Lyon, France) 13.00 - 14.15 Lunch at Pembroke College Early afternoon free until: 16.30 - 18.30 Poster Session at Pembroke College (sponsored by Taylor and Francis) 19.30 Dinner at Pembroke College Saturday July 12 1997 --------------------- 9.00 - 9.45 Invited Keynote Lecture: J. A. Pople (Northwestern University, USA) 9.45 - 10.15 P. W. Fowler (Exeter, UK) 10.15 - 10.45 J.-L. Rivail (Nancy, France) 10.45 - 11.15 Morning Tea 11.15 - 12.00 Invited Keynote Lecture: R. A. Marcus (Caltech, USA) 12.00 - 12.30 G. L. D. Ritchie (UNE, Australia) 13.00 - 14.15 Lunch at Pembroke College 15.00 - 15.30 P. J. Stephens (UCLA, USA) 15.30 - 16.00 L. D. Barron (Glasgow, UK) 16.00 - 16.30 Afternoon Tea 16.30 - 17.15 Invited Keynote Lecture: N. C. Handy (Cambridge, UK) 19.00 Reception at Pembroke College 19.30 Conference Banquet at Pembroke College Sponsored by: ============= Elsevier Taylor & Francis Shell CCP6 ************************************************************* REGISTRATION FORM please email to the conference secretary mjtj2@cus.cam.ac.uk ************************************************************* OPTICAL, ELECTRIC AND MAGNETIC PROPERTIES OF MOLECULES: A conference to celebrate the career of Professor A. D. Buckingham July 10-13 1997 Cambridge, UK REGISTRATION FORM Name: ......................................................................... Affiliation: .................................................................. Address: ....................................................................... ....................................................................... ....................................................................... .................................................... Fax Number: .............................................................. Email Address: ................................................................. Dietary Restrictions: ....................................... Poster Title (optional): .................................... ....................................................................... Registration Category: Full Registration .........................240.00 PST ________ Partial Registration ......................160.00 PST _______ Accompanying Persons ......................115.00 PST _______ Extra night's accommodation, Wed July 9 ... 32.00 PST _______ Extra night's accommodation, Sun July 13 .. 32.00 PST _______ Late Registration Fee (after June 1) .......15.00 PST _______ ======= Total Payable: _______ Payment must be made by cheque, payable to "David Buckingham Conference" in UK pounds only, and sent to the conference secretary: Dr Meredith Jordan Conference Secretary Department of Chemistry University of Cambridge Lensfield Rd, CB2 1EW, UK Payment will be due within 30 days of email registration. ************************************************************* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Nov 8 18:19:00 EST 1996 Date: Fri, 8 Nov 1996 15:22:03 -0700 From: 3rd 97.07.19 Canadian Comp. Chem. Conf. Message-Id: <199611082222.PAA09189@qc.chem.ualberta.ca> To: CHEMISTRY@www.ccl.net Subject: 97.07.19 3rd Canadian Computational Chemistry Conference 3rd Canadian Computational Chemistry Conference 1997 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ First Announcement The Third Canadian Computational Chemistry Conference will take place July 19-23, 1997 at the University of Alberta in Edmonton. The conference is held every three years and is devoted to the practical and applied aspects of computational chemistry. The conference will consist of invited lectures and of poster presentations, planned so as to allow ample time for discussions. The previous conferences were held in: 0. Saskatoon (1989) 1. Sherbrooke (1991) 2. Kingston (1994) Make sure to reserve time for the third conference in the series! Further information may be obtained by inquiring at: cccc@qc.chem.ualberta.ca For the Organizing Committee, Ken Edgecombe Mariusz Klobukowski [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From vdurante@bee.net Wed Jan 29 23:55:00 EST 1997 Date: Wed, 29 Jan 1997 23:56:34 -0400 To: jkl@ccl.net From: vdurante@bee.net (Vincent A. Durante) Subject: 97.07.20 1997 Gordon Conference on Catalysis Dear Catalysis Scientist: The Gordon Conference on Catalysis is regarded by many as the premier annual conference in the field. Some of you may have heard that the Gordon Conference administration had sought to change the conference frequency to a biennial event rather than an annual meeting this past year. Although this had been proposed, the Gordon Board of Trustees decided to retain the annual frequency of the meeting, at least for the near future. Consequently, the 1997 Gordon Conference on Catalysis WILL be held, but at a time and place different from the usual time/location. Feel free to copy and distribute the announcement and program. See you in New Hampshire! Vince Durante EMAIL: vincent_a_durante@sunoil.com FAX: 610-859-5980 VOICE: 610-859-5881 The 1997 GORDON CONFERENCE ON CATALYSIS Plymouth State College Plymouth, New Hampshire, USA July 20 to July 25, 1997 Vincent A. Durante, Chair Sun Company, Inc. Research and Development P.O. Box 1135 Marcus Hook, PA 19061-0835, USA VOICE: (610) 859-5881 FAX: (610) 859-5980 E'MAIL: vincent_a_durante@sunoil.com Information and registration forms may be obtained from the offices of the Gordon Research Conferences by mail or on-line at: Gordon Research Conferences University of Rhode Island P.O. Box 984 West Kingston, RI 02892-0984, USA (401) 783-4011 or 3372 FAX: (401) 783-7644 EMAIL: grc@grcmail.grc.uri.edu World Wide Web Site: HTTP://WWW.GRC.URI.EDU Please submit application before June 6, 1997 Early application is recommended PROGRAM 1997 Gordon Conference on Catalysis Vincent A. Durante, Chair; Raymond L. Gorte, Vice Chair Speaker/Topic Robert L. Augustine- Seton Hall University Enantioselective Heterogeneous Catalysis Amir Hoveyda- Boston College New Approaches to the Development of Enantioselective Catalysts John N. Armor- Air Products and Chemicals, Inc. New Developments in Environmental Catalysis Walter T. Reichle- Union Carbide Corporation Discussion Leader, Metallocene-Based Polymerization Catalysis Manfred Bochmann- University of Leeds Highly Electrophilic Metallocenes: Towards Well-Defined Polymerisation Catalysts William J. Evans- University of California at Irvine Field Desorption Mass Spectrometric Studies of Olefin Polymerization by Lanthanide Metallocenes Richard F. Jordan- University of Iowa Organometallic Aspects of Metallocene-Based Olefin Polymerization Catalysis Kenneth J. Balkus, Jr.- University of Texas at Dallas Oxidation Using Host-Guest Complexes Gabriele Centi- Universita di Bologna; Universita di Messina Surface Reaction Network and Active Sites in Propane Ammoxidation to Acrylonitrile on V-Sb Oxides Kiyoshi Otsuka- Tokyo Institute of Technology Electrocatalytic Activation of Oxygen for Oxygenation of Aromatics and Alkanes Nathalie Marchal- Insitut Francais du Petrol Structure-Activity Relationship in MoS2/Alumina Hydrotreating Catalysts Warren J. Smith- BP Chemicals Limited Novel Routes to Acetic Acid Steve M. Augustine-Quantum Chemical Company Vinyl Acetate Catalysis: Fundamental Studies To Commercial Improvements Daniel E. Resasco- University of Oklahoma CO2 Reforming of Methane on Pt/Sn Catalysts Jose A. Rodriguez- Brookhaven National Laboratory The Interaction of Sulfur with Model Bimetallic Catalysts: Photoemission and Time-Resolved XRD Studies Gabor A. Somorjai- University of California at Berkeley New Model Catalysts (Pt /Nanoparticles) and New Techniques (SFG and STM) for Studies of Reaction Intermediates and Surface Restructuring at High Pressure During Catalytic Reactions Alexander Pines-University of California at Berkeley Magnetic Moments in Catalysis Additional Short Presentations To Be Selected From Among Posters All participants are invited to contribute posters [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Sun Feb 23 03:02:00 EST 1997 Message-Id: <330FE792.3D89@cico.ucl.ac.be> Date: Sun, 23 Feb 1997 07:45:38 +0100 From: DROSSART Claude Reply-To: drossart@cico.ucl.ac.be Organization: U.C.L. - CICO - Chop X-Mailer: Mozilla 3.0 (Win95; I) Mime-Version: 1.0 To: "CICO/chop-M. C.Drossart" Subject: 97.07.24 ESOR VI - European Symposium on Organic Reactivity Content-Transfer-Encoding: 8bit Content-Type: multipart/mixed; boundary="------------7D6678394693" This is a multi-part message in MIME format. --------------7D6678394693 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -- Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain CICO-Chop-Laboratoire de Photochimie 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-(0)10-472714/ fax: 32-(0)10-473009 http://www.chim.ucl.ac.be/CHIM/CICO/chop.html --------------7D6678394693 Content-Type: text/plain; charset=us-ascii; name="esor2cir.txt" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="esor2cir.txt" Notes:- This message is being sent to multiple lists; pardon me if you receive it more than once. - We attach the greatest value to Exhibit and Sponsorship opportunities. - Please help us to publicize ESOR VI by forwarding and/or posting this announcement on bulletin boards, list-servs, www sites, newsletters, society publication calendars and your own distribution lists. Thank you for your interest, help and cooperation ! ESOR-VI ------- 6th European Symposium on Organic Reactivity All details on http://www.chim.ucl.ac.be/CHIM/ESOR.html (!case sensitive) Louvain-la-Neuve 24 - 29 July 1997 _______________________________________ The Catholic University of Louvain, located in the Belgian city of Louvain la Neuve, will host the next conference entitled "European Symposium on Organic Reactivity". This will be the sixth edition of a series of successful meetings held in Paris (1987), Padova (1989), Göteborg (1991), Newcastle-upon-Tyne (1993) and Santiago de Compostela (1995). Location ________ Louvain-la-Neuve is located about 30 km south of Brussels in the french-speaking part of Belgium. The Conference site will be part of the academic facilities of the Catholic University of Louvain (U.C.L.). Scientific Programme ____________________ The meeting will be devoted to all aspects of physical organic chemistry. The conference programme will focus on three main topics : 1. Mechanisms and reactivity in organic, bioorganic and organometallic chemistry, including theoretical approaches 2. Photochemical and electron transfer activation processes 3. Molecular recognition and enzyme mechanism. The programme will include 12 plenary lectures, two parallel sessions with their own invited lectures. A limited number of oral presentations will be selected among the submitted contributions. Two separate poster sessions are planned on Friday afternoon and Monday afternoon with comfortable discussion times. The Journal of Physical Organic Chemistry will devote an issue to the publication of proceedings of the Symposium. Active participants are invited to submit their communications as short papers (4 pages in the Journal) to be included in this issue. Manuscripts (~10 pages) should be typed double-spaced; an original and three copies, each one accompanied by artwork should be supplied. They will be collected during the symposium and will be evaluated by reviewers. Plenary lectures ________________ Twelve well-known scientists hace agreed to give Plenary Lectures on the following topics : V. Balzani,University of Bologna, Italy, Supramolecular photochemistry. S.J. Benkovic,The Pennsylvania State University, USA, Perspective on biocatalysis. F. Diederich,Swiss Federal Institute of Technology, Zurich, From supramolecular chemistry to medicinal chemistry. J.B. Engberts,University of Groningen, The Netherlands, Vesicles formed from synthetic amphiphiles. Fusogenic behavior and applications as drug carrier systems. J. Fréchet,California University - Berkeley, USA, Designing for novel macromolecular architectures:from concept to applications. B.Giese,University of Basel, Switzerland, Reactivity of DNA radicals. Y. Kishi,Harvard University, USA, Synthetic studies in the field of natural product chemistry. H. Mayr,Technische Hochschule Darmstadt, Germany, Linear free enthalpy relationship : a powerful tool for the design of organic or organometallic syntheses. R. Noyori,Nagoya University, Japan, Asymmetric hydrogenation : mechanistic aspects. M. Poliakoff,University of Nottingham, U.K., Intermediates in organometallic chemistry. P. von Rague Schleyer,University of Erlangen-Nürnberg, Germany, Organic reactivity and computational chemistry. I. Willner,The Hebrew University of Jerusalem, Israel, Electroenzymes, photoenzymes and command surfaces - Tailored assemblies for optobioelectronic devices. Invited Lectures: two parallel sessions A & B ________________ Session A C. Amatore (Ecole Normale Supérieure, France), Homogeneous catalysis by Palladium complexes and electrochemistry. P. Chen (E.T.H. Zurich, Switzerland), A physical organic journey from carbenes and biradicals to drug design and catalysis. J.P. Guthrie (Western Ontario University, Canada), Predicting the rates of organic reactions: a simple model using multidimensional Marcus theory. P.M. Maitlis (Sheffield University, UK), New explorations in metal catalysed reactions. A.-F. Noels (Université de Liège, Belgium), From olefin cyclopropanation to olefin metathesis through catalyst engineering. Applications to fine organic synthesis and to polymer chemistry. H.-U. Siehl (Ulm Universität, Germany), New results on quantum chemical and experimental NMR investigations of carbocations. S. Steenken (Max Planck Institut Mülheim, Germany), Generation of carbenium ions by protonation of photochemically produced carbenes and ylides - their reactivities with nucleophiles. O. Wennerström (Chalmers Univ.Gothenburg, Sweden), Can one photon rearrange many cis double bonds ?. M. Yanez (Universidad Autonoma de Madrid, Spain), Some anomalous reactivities in the gas phase. An MO theory rationalization. Session B E. Baciocchi (Univ.Roma la Sapienza, Italy), Mechanistic aspects of oxidation reactions promoted by cytochrome P-450 and peroxydases. D.R. Boyd (Queens University Belfast, North Ireland), Asymmetric oxidation: the dioxygenase-catalysed route. N.E. Geacintov (New-York University, USA), Reactivities of mutagenic metabolites of polycyclic aromatic hydrocarbons with DNA: structural, photochemical and biological consequences. J.F. Kirsch (California University - Berkeley, USA), Genetic engineering approaches to enzyme design and mechanistic analysis. A. Marquet (Université Paris 6, France), In vivo formation of C-S bonds: radical chemistry under reducing-conditions. J. Périé (Université de Toulouse, France), Glycolytic enzymes: mechanistic studies and posible targets for new leads against parasitic diseases. D.N. Reinhoudt (Twente Universiteit, The Netherlands), Aspects of supramolecular chemistry. J.P. Richard (University at Buffalo, USA), Mechanistic imperatives for enzymatic catalysis of aldol condensation and aldose-ketose isomerization reactions. Social Events _____________ The social programme for Conference participants includes the following events : Thursday : Welcome drink and get-together sandwich buffet at lunchtime Thursday evening : Concert Friday evening : Belgian Cheese and Beer party at the end of the poster session Sunday afternoon : Excursion to Brussels (New Art Horta, exhib.P.Delvaux, brewery) Monday evening : Conference Dinner A Programme for accompanying participant has been arranged for the whole conference period. Have a trip into Belgium by: http://belgium.fgov.be http://W3.win-uk.net/~belganet Registration fees ( BEF Belgian francs) _________________ -before April 15, Normal 10 000, Industry 15 000, Student 5 000, Accompanying partic. 2 000 -after April 15, Normal 12 500, Industry 18 000, Student 6 000, Accompanying partic. 2 000 Acomodations ____________ Hotel reservation will be handled by LD Organisation (Mrs Lydie Differding) route de Blocry 55, 1348-Louvain la Neuve (Belgium), tel & fax: 32-(0)10.454777, Email: lydie.differding@skynet.be Details are on Esor Webpage. Organizing Committees _____________________ Local Organizing committee -------------------------- Chairmen :Prof. J. Fastrez and Prof. L. Ghosez (U.C.L., Louvain la Neuve) Conference Secretary :Prof. M. Devillers (U.C.L., Louvain la Neuve) Administration :Ing. C. Drossart (U.C.L., Louvain la Neuve) Members : Dr. O. B Nagy (U.C.L., Louvain la Neuve) Prof. P. De Clercq (R.U.G., Gent) Prof. F. De Schryver (K.U.L., Leuven) Prof. L. Hevesi, (F.U.N.D.P., Namur) Prof. F. Kirsch-Demesmaeker (U.L.B., Brussels) Prof. A. Laschewsky (U.C.L., Louvain la Neuve) Prof. J. Marchand-Brynaert (U.C.L., Louvain la Neuve) Prof. J.-P. Soumillion (U.C.L., Louvain la Neuve) International Advisory Committee -------------------------------- Prof. P. Ahlberg (Chairman, Göteborg, Sweden) Dr. M. Eckert-Maksic (Zagreb, Croatia) Prof. J. Engberts (Groningen, Netherlands) Dr. R. Leis (Santiago de Compostela, Spain) Dr. H. Maskill (Newcastle upon Tyne, England) Prof. R. More O'Ferrall (Dublin, Ireland) Prof. P. Müller (Genève, Switzerland) Prof. M. Page (Huddersfield, England) Prof. Z. Rappoport (Jerusalem, Israel) Prof. M.-F. Ruasse (Paris, France) Prof. G. Scorrano (Padova, Italy) Prof. U. Siehl (Ulm, Germany) Sponsorship ----------- Université catholique de Louvain D.S.M. Research, The Netherlands EG & G Instruments, Benelux Eurobug Computers Belgium Exxon Chemical Europe FUJI Film Belgium - Cinébel Wavre Belgium Group Tessenderlo Chemie Belgium Institut de Recherche P.FABRE, France Interbrew Janssen Pharmaceutica Research Foundation, Belgium Procter & Gamble Sigma-Aldrich-Fluka, Belgium Thermo Separation Products Belgium (T.S.P.) Union Chimique Belge VEL Belgium For further information, please refer to the Scientific Secretariat of the Conference : Prof. M. Devillers,ESOR-VI Conference Secretary Catholic University of Louvain Laboratory of Inorganic and Analytical Chemistry 1 place Louis Pasteur, B-1348 Louvain la Neuve , Belgium Tel. : 32-10 47 28 27 Fax : 32-10 47 28 36 e-mail : devillers@inan.ucl.ac.be or get a moment to see our page maintained by Claude Drossart at: http://www.chim.ucl.ac.be/CHIM/ESOR.html To receive the Application Form for this Symposium, please print and fill in the following form, send it to the Conference Secretary ( or an Email with the same information). DO NOT SEND YOUR REPLY TO THE LIST ! _______________________________________________________________ Title : Prof. - Dr. - Mr. - Mrs. (circle when applicable or cross out useless mention) Name : ____________________________________________________________ First Name : ____________________________________________________________ Institution : ____________________________________________________________ Address : ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ tel:_________________ fax:_____________________ e-mail:__________________________________________ I intend to present a short contribution preferably as oral presentation preferably as a poster I have no preference between oral and poster presentation --------------7D6678394693-- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] ==================================================================== Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain-CICO-Chop 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-10-472714/ fax: 32-10-473074 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] ==================================================================== Avec les meilleurs sentiments de Claude Drossart, Universite catholique de Louvain-CICO-Chop 1, place Pasteur, 1348-Louvain la Neuve (Wallonie-Belgique) tel: 32-10-472714/ fax: 32-10-473074 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Fri Nov 29 12:28:00 EST 1996 Date: Fri, 29 Nov 1996 19:11:26 +0200 (SAT) From: Craig Taverner To: chemistry@ccl.net Subject: 97.08.03 Intermolecular Interactions - Structural Chemistry Indaba II STRUCTURAL CHEMISTRY INDABA II - INTERMOLECULAR INTERACTIONS FIRST ANNOUNCEMENT AND CALL FOR CONTRIBUTIONS This posting is being sent to a number of mail lists, and we appologise in advance if you receive it more than once. Please could you inform any potentially interested collegues and students of this conference announcement, and, if possible, post it on any relevant departmental noticeboards. One page postscript versions are available on request. We also welcome any interest from students and young scientists. The information contained below is a copy of the information on the conference WWW page: http://www.gh.wits.ac.za/indaba The WWW page should be considered the definitive source, and will be updated regularly. Pre-registration and booking of accomodation places can be achieved with the registration form: http://www.gh.wits.ac.za/indaba/reg-indaba.html Any emails should be directed to "indaba-org@hobbes.gh.wits.ac.za". Yours Sincerely, The Organizing Committee **************************************************************************** Contents: [Theme] [Invited Lecturers] [Venue] [Cost] [Transport] [Accommodation] [Registration] [Contacts] **************************************************************************** Due to the success of the First Small-molecules Indaba, this second Indaba is being planned for 3rd to the 8th August 1997. Structural Chemistry Indaba II 3-8 August 1997 Intermolecular Interactions **************************************************************************** An international workshop organized by the South African Crystallographic Society in collaboration with the Commission on Structural Chemistry of the International Union of Crystallography. IUCr Scientific Freedom Policy Statement: The Organising Committee of the Structural Chemistry Indaba shall observe the basic policy of non discrimination and affirms the rights of scientists throughout the world to adhere to or to associate with international scientific activity without restrictions based on nationality, race, colour, age, religion, political philosophy, ethnic origin, citizenship, language, or sex, in accordance with the Statutes of the International Council of Scientific Unions. At this conference no barriers will exist which would prevent the participation of bona fide scientists. Indaba is an African term to describe a meeting to analyze a difficult problem from all angles **************************************************************************** Theme - Intermolecular Interactions Each of the invited lecturers will address a different aspect around the central theme of Intermolecular Interactions, starting with a critical overview of the assumptions common amongst structural chemists. The idea of intermolecular interactions relates to the notion that materials in the bulk consist of weakly interacting units, or molecules, in the sense that intramolecular interactions are stronger than these, by orders of magnitude. In view of this it is argued that, by ignoring the weak interactions, the same molecular units that occur in the gas phase can be recognized in condensed phases. At the same time it is commonly accepted that solid materials exhibit many properties not apparent in other phases and acquired as a result of intermolecular interactions only. From both points of view the concept is rather ill-defined and of questionable importance. The problem relates to the model of choice to describe condensed phases. Defined as single quantum-mechanical systems there is no basis to distinguish between intra- and intermolecular forces. An intermolecular interaction is then defined only for the gas phase, where it is practically negligible in any case. An attempt to distinguish between intra- and intermolecular interactions necessarily fails to recognize their interdependence and creates artifacts to be used later on as independent concepts, in terms of which to explain chemical behavior. In terms of deformation electron densities in crystals the distinction becomes even more vague and the definition of molecular units even more arbitrary. Answers to these questions are probably not simple and different points of view can surely be formulated in all cases. In this sense it provides a worthy topic for discussion at a special symposium in the spirit of the 1995 Small-molecules Indaba. **************************************************************************** Invited Lecturers Note: This is a preliminary list. Some still have to be confirmed and one or two more lecturers may still be invited. Name From Topic F.H.Allen Cambridge, UK The relationship between theory and experiment in the study of non-covalent interactions. A.Amann ETH, Switzerland The shape of interacting molecules I.Bernal Houston, USA Conglomerate Crystallization. J.C.A.Boeyens Witwatersrand, Intermolecular Bonding South Africa D.Braga Bologna, Italy Supramolecular organization in organometallic crystals. P.Comba Heidelberg, Intermolecular effects in Germany coordination chemistry. T.Cundari Memphis, USA Modeling intermolecular effects G.Gilli Ferrara, Italy Strong interactions (or incipient interactions) in molecular crystals: an implicit criticism of the inter-intramolecular dichotomy. J.A.K.Howard Durham, UK Intermolecular effects at 10K. C.Krueger MPI, Germany Electron deformation densities. T.Koritsanszky Berlin, Germany Electron densities between molecules. P.Luger Berlin, Germany Interactions at low temperatures. J.Ogilvie Oregon, USA Dynamic aspects of intermolecular interactions. A.G.Orpen Bristol, UK Structural evidence of intermolecular interactions. E.Osawa Japan Design of Crystal Properties. D.Rouvray UK Fuzzy logic applied to the molecular sphere. B.T.Sutcliffe York, UK Molecular properties in different environments. **************************************************************************** Venue As with the Conference in August 1995, the second Indaba will be held in one of the most famous national parks in the world and the oldest one in Africa, the Kruger National Park. The same venue as before, the picturesque Skukuza camp, has been secured for the duration of the workshop. One of the Park's main objectives is to maintain the ecosystem in its natural state and to offer the visitor an unrivaled experience of African wildlife. While offering excellent accommodation facilities, the Park has retained a genuine African atmosphere - to the delight of the scores of visitors to the New South Africa. The Climate is subtropical, with days normally sunny, warm and clear. During August, just before the onset of the warm African summer, the temperatures are moderate and pleasant. In this regard the South African author and nature lover, C Louis Leipoldt, wrote: "The ideal time to visit the Bushveld is in winter, from May to November. Then the climate is charmingly even: its mornings, when the sun tinges the tops of the bush, are delightfully crisp and cool; its noon is pleasantly but not relaxingly warm; its afternoons and evenings, stained by an all-too-brief afterglow with amazingly vivid colouring, are as mild and beautiful as a summer's night in Europe". Excursions into the Park will give both delegates and accompanying persons many opportunities to view the unparalleled diversity of wildlife, including antelope, buffalo, elephant, lion, leopard, cheetah, wild dog, hyena, jackal, black and white rhinoceros, an exceptional variety of bird species and numerous other wild creatures. Skukuza is the Kruger Park's main camp. Dress code: Casual. **************************************************************************** Cost Final Pricing Registration fee includes admittance to all scientific sessions, the Book of Abstracts, the meet and greet party on Sunday, the traditional $330 braai, a daily finger buffet breakfast and teas, as well as daily excursions into the park Early registration payment must be received before April 15, 1997 $280 Student registration For subsidised students $100 Accompanying persons registration fee includes only the traditional braai and daily excursions into $100 the park Transport between the airport and Skukuza camp includes entrance fee into Kruger Park $100 Banquet a traditional dinner to be held on Tuesday 5th $30 Note: * The above costs do NOT include accommodation costs nor meals not explicitly included above. * The daily finger breakfast buffet will be provided at the lecture hall, as will the teas. * The camp has restaurant facilities for normal meals, breakfast, lunch and supper, with prices ranging from $5 to $12. * People making their own way to the park will have to pay for the park entrance at the gate (about $15 per car and $4 per person).. * PLEASE NOTE: The number of participants is restricted due to limitations in accommodation at Skukuza camp. PLEASE BOOK EARLY. **************************************************************************** Transport International Johannesburg International Airport is well utilized by many major airlines from Europe, America and most other parts of the world. Normally trips from Europe last over 12 hours and are undertaken overnight, so leaving on the evening of Saturday the 2nd of August will allow you to arrive at JIA on Sunday the 3rd. Flights leaving JIA on the evening of Friday 8th August will arrive in Europe on the morning of Saturday 9th. Travelers from Europe will feel no jet lag, but the Americas are 6 to 9 hours behind South Africa, while Asia is 2 to 10 hours ahead. Visas may be required for some countries. Please make all travel arrangements with your local travel agents, but inform us of your arrival date, time, flight number etc. Coach Transport from the airport to the Skukuza camp in the Kruger National Park will be provided by coach for those that require it, at a cost of $100 per person. The bus trip will include refreshments and orientation information. For accompanying persons, and conference attendees, the bus will remain available for daily excursions into the park for the duration of the conference. The use of the bus for these excursions is included in the registration fee. The full bus fare is for the trips to and from the airport on the 3rd and 8th. Preliminary dates are: JIA to Skukuza morning of 3rd August Park outings afternoons of 3rd to 7th August Skukuza to JIA afternoon of 8th August Car Rental Many international car rental companies (Avis, Hertz, Bugdget, etc.) are represented in South Africa. Attendees wishing to rent cars should apply through their local travel agents. **************************************************************************** Accommodation Accommodation available at Skukuza camp is in typical national park style. The rondawels are individual huts with hot and cold running water, linen service, and full ablution facilities. The number of beds per rondawel ranges from 2 to 6. To facilitate bookings the accommodation has been grouped into three categories. The following prices are per person per night: category price pp pn deposit luxury (single) $60.00 $150.00 standard (sharing) $30.00 $75.00 basic (sharing) $25.00 $65.00 * Please indicate your order of preference on the registration form * Families or groups wishing to stay together must contact us well in advance to ensure booking of appropriate accommodation. Prices for such arrangements will depend on final availability. * Because the accommodation capacity within each category varies, it is impossible to guarantee a specific allocation. We will, however, try our best to meet your specific requirements. * Accommodation will be allocated on a first come, first served basis. * For shared accommodation, please indicate any partner preferences. * The required deposit must be received by 31st June 1997 and will contribute towards the full accommodation cost, the balance of which can be settled on arrival. **************************************************************************** Registration and Submission of Abstracts Deadlines early bird registration 15th April 1997 final registration 15 June 1997 final payments due 31 June 1997 submission of abstracts 31 June 1997 Cancellation Penalties before 31st July 50% after 31st July no refund Registration A registration form is available on the WWW at http://www.gh.wits.ac.za/indaba/reg-indaba.html. This form can be used for preliminary registration to book a place at the indaba. If you would prefer to fax the registration form, you may do so by either printing the WWW page, or by using the text only page at http://www.gh.wits.ac.za/indaba/reg-indaba.txt. This text only page is also ideal for emailing your registration to the primary contact email address below. Payment There are two preferred methods of payment 1. Direct bank transfer into the bank account: "Structural Chemistry Indaba" Account number 1951076273 NedBank, Johannesburg,Wits branch 19510502 SOUTH AFRICA 2. Cheque or bank draft made payable to the above account and mailed to the primary registration mail address below. Please also contact us via email, fax or mail when you make the transfer, so that we have our own record of the payments. If you would prefer to pay with a credit card, arrangements can be made, but a surcharge of 6% will be charged. Submission of Abstracts Submission of abstracts can be made by mail, email or ftp. If using mail or email, please post to the primary contact address below. If using ftp please ftp into the anonymous ftp account at ftp://www.gh.wits.ac.za/indaba. Electronic submission of abstracts will be accepted in the following formats only: * plain text (ASCII) * postscript * TeX and LaTeX * WP5.1 and WP6.0 for DOS or Windows (not Macintosh) * Word2.0 for Windows (not Macintosh) All these formats will be accepted for ftp submissions. For email submissions, the plain text, TeX, LaTeX and postscript files can be sent in the body of the email or as attachments, while the WP and Word files must be sent as attachments. apologies, but Macintosh attachments can NOT be accepted. If you are using a Macintosh email program, please only use the text formats (plain text, postscript, TeX or LaTeX) and include the submission in the body of the mail. Note that since the number of participants will be limited, and interest in the conference is high, early registration is very advisable. **************************************************************************** Contacts The primary means of contacting the organizers for information, registration, and submission of abstracts will be through the e-mail address: indaba-org@hobbes.gh.wits.ac.za . This address is guaranteed to reach the person most likely to be in a position to answer any questions you might have, or provide the information you are looking for. The primary telephone, fax and mail address for submission of registration, abstracts and payment by cheque or bank draft is: Lesley Stephenson Structural Chemistry Indaba tel: +27-11-716-5091 CEE Conference Office s-mail: PO Box 327 Wits University WITS 2050 fax: +27-11-716-7835 South Africa If you specifically wish to contact individuals, use the following contact details: Programme Committee Chairman Organizing Committee Chairman e-mail: Prof. Jan Boeyens e-mail: Dr. Demi Levendis jan@hobbes.gh.wits.ac.za demi@hobbes.gh.wits.ac.za Prof. Jan Boeyens Dr. Demi Levendis Structural Chemistry Indaba Structural Chemistry Indaba Chemistry Department Chemistry Department s-mail: Private Bag 3 s-mail: Private Bag 3 Wits University Wits University WITS 2050 WITS 2050 South Africa South Africa tel: +27-11-716-4097 tel: +27-11-716-2348 fax: +27-11-716-3826 fax: +27-11-716-3826 Conference Organizers Internet and Communications e-mail: Lesley Stephenson e-mail: Craig Taverner Stephenson@egoli.min.wits.ac.za craig@hobbes.gh.wits.ac.za Lesley Stephenson Craig Taverner Structural Chemistry Indaba Structural Chemistry Indaba CEE Conference Office Chemistry Department s-mail: PO Box 327 s-mail: Private Bag 3 Wits University Wits University WITS 2050 WITS 2050 South Africa South Africa tel: +27-11-716-5091 tel: +27-11-716-2290 fax: +27-11-716-7835 fax: +27-11-716-3826 **************************************************************************** last change 29/11/96 This site is maintained by Craig Taverner (craig@hobbes.gh.wits.ac.za) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From morganti@sc2a.unige.ch Thu Jul 25 03:19:00 EDT 1996 Date: Thu, 25 Jul 1996 09:19:05 +0200 (MET-DST) From: MORGANTINI Pierre-Yves Subject: 97.08.17 36th IUPAC CONGRESS August 1997 To: chemistry@www.ccl.net 36th IUPAC CONGRESS Organized by the New Swiss Chemical Society - "FRONTIERS IN CHEMISTRY, NEW PERSPECTIVES FOR THE 2000S" - Geneva, Switzerland, August 17-22, 1997 ____________________________________________________________________________ For more informations, please see our WWW pages at: http://www.unige.ch/sciences/chimie/IUPAC/IUPAC.html ____________________________________________________________________________ - INVITATION - On behalf of the New Swiss Chemical Society and the Organizing Committee, we cordially invite you to participate in the 36th IUPAC Congress to be held in Geneva, Switzerland, during the week Sunday, 17th August-Friday, 22nd August 1997. It is a great honor for us to host this prestigious Congress which was held only once before in Switzerland (Zurich, 1955). The Congress will provide a unique opportunity for academic and industrial chemists from around the world to exchange ideas, expertise and experience on topics related to the theme Frontiers in Chemistry, New Perspectives for the 2000s. The aim of the organizers is to bring together distinguished experts not only to present their work but to discuss the major scientific and technological challenges facing chemistry in the next millennium. The scientific program will consist of plenary lectures and five parallel streams of contributed lectures, each session beginning with a keynote lecture given by an acknowledged expert in the relevant field. In addition, ample time will be available for poster sessions. Geneva situated on the edge of the biggest lake in Europe, surrounded by a scenic countryside, and close to the snow-capped Mont Blanc range, offers many opportunities for excursions and recreation which will appeal to tourists of all ages. We extend a warm invitation to all scientists to participate in this Congress and we look forward to seeing you in Geneva in 1997 ! Professor Jacques Weber Chairman of the Organizing Committee of the 36th IUPAC Congress and Professor Alexander von Zelewsky President of the New Swiss Chemical Society - SCIENTIFIC PROGRAM - The conference program will include Plenary Lectures, Section Keynote Lectures, Invited and Contributed Oral Papers, and Poster Presentations. The Scientific Committee has selected the following interdisciplinary themes that will provide a framework for lectures and discussions: * Advanced Materials * Catalysis and Synthetic Methods * Molecular Properties and Reactions Pathways * Medicinal Chemistry and Combinatory Chemistry * Supramolecular Chemistry and Biomolecular Recognition * Advances in Computational Chemistry * Chemistry and Society These themes will be presented concurrently in five parallel sessions in the traditional fields of Organic Chemistry, Inorganic Chemistry, Physical and Technical Chemistry, Analytical Chemistry and Nanosciences, Chemistry and Biology. - GENERAL INFORMATION - * Date Sunday, August 17 to Friday, August 22, 1997 * Venue Centre International de Conferences de Geneve, 15-17, rue de Varembe, CH-1211 Geneve 20 * Language The official language of the conference will be English. No facilities for translation or interpretation will be available. * Exhibition An exhibition by scientific companies will be held in the Centre International de Conferences de Geneve, Geneva. * Accommodation and Social Events A choice of accommodation at various price categories will be available in Geneva and may be reserved at time of registration. A program form accompanying persons, together with pre-and post-conference tours will be organized. * Visa 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, c/o Bank Court Chambers 2, 3 Pound Way, Templars Square, Coweley, Oxford OX4 3YF, UK, should be notified without delay by the applicant. * Further information Further information will be sent in the Second Circular which may beobtained by writing to the conference secretariat: IUPAC c/o AKM Congress Service P.O. Box 37 CH-1218 Le Grand-Saconnex / GE, Switzerland Phone: ++41 22 / 761.16.61 Fax: ++41 22 / 761.16.62 - ADDRESSES - * Executive Secretariat 36th IUPAC'97 Prof. Jacques Weber Section de Chimie Universite de Geneve - Sciences II 30, quai E. Ansermet CH-1211 Geneve 4, Suisse Phone: ++41 22 / 702.65.30 Fax: ++41 22 / 702.65.18 E-mail: weber@sc2a.unige.ch * Administration Secretariat 36th IUPAC'97 c/o AKM Congress Service P.O. Box 37 CH-1218 Le Grand-Saconnex Phone: ++41 22 / 761.16.61 Fax: ++41 22 / 761.16.62 - IMPORTANT DATES - * Mailing Second Circular September 15, 1996 * Submission of abstracts February 28, 1997 * Notification of acceptance April 30, 1997 * Deadline early registration May 15, 1997 ____________________________________________________________________________ For more informations, please see our WWW pages at: http://www.unige.ch/sciences/chimie/IUPAC/IUPAC.html ____________________________________________________________________________ ******************************************************************************* * Pierre-Yves Morgantini * Phone (41-22) 702 65 24 (direct) * * Assistant Professor * (41-22) 702 61 11 * * University of Geneva * * * Department of Physical Chemistry * FAX (41-22) 702 65 18 * * 30, quai Ernest Ansermet * * * 1211 GENEVA 4 (Switzerland) * INTERNET morganti@sc2a.unige.ch * ******************************************************************************* [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl Thu Jul 25 03:19:00 EDT 1996 Date: Thu, 25 Jul 1996 09:19:05 +0200 (MET-DST) From: jkl Subject: 97.08.21 Chemometrics Conference CC'97 (Budapest) To: jkl CC'97 CONFERENTIA CHEMOMETRICA BUDAPEST 1997 Hungarian Chemical Society Hungarian Academy of Sciences Chemometrics and Automatic Analysis Working Group ---------------------------------------------------------------------------- [virtual postcard of CC'97] ---------------------------------------------------------------------------- History Since 1983 Hungarian chemometricians meet every year for three days to see the latest results of their colleagues. In every fourth year the chemometric meetings were included in the annual congress of the Hungarian Chemical Society (Pecs 1988, Szombathely 1992, Eger 1996). After successful regional chemometric meetings (e.g. Scandinavian, Mediterranean, Dutch) a similar conference is intended to organize in Central Europe, with the pointed aim of continuing the tradition of East-West meetings. The conference will be held in Budapest, August 21-23, 1997 ---------------------------------------------------------------------------- Scope * multivariate data evaluation, classification, * pattern recognition, feature selection, property prediction * linear and non-linear calibration/regression * experimental design * signal processing, smoothing * fuzzy regression, robust methods * artificial neural networks, genetic algorithm * QSAR, SAR, QSPR, QSRR * automatic analysis, process control * expert systems, artificial intelligence * applications: quality assurance, environmental chemistry, chromatography, etc. * software demonstrations ---------------------------------------------------------------------------- Organizers Hungarian Chemical Society Hungarian Academy of Sciences (Chemometrics and Automatic Analysis Working Group) ---------------------------------------------------------------------------- Organizing Committee Honorary Chairman: Prof. Dr. J. Inczedy Chairman: Pal Szepesvary (Budapest) Secretary: Tamas Pap (Veszprem) Members: K. Heberger (Central Research Institute of Chemistry, Budapest) Gy. Horvay (Technical University of Budapest) P. Horvath (Richter G. Pharmaceutical Work Budapest) S. Kemeny (Technical University of Budapest) A. Lengyel (Chemistry Department, University of Miskolc) I. Raisz (Chemistry Department, University of Miskolc) R. Rajkó (Food Industry College, Szeged) G. Veress (Informatics Department, University of Veszprém) ---------------------------------------------------------------------------- Further Information Invited lectures, a limited number of oral contributions (20 min) and posters are expected. Software, hardware and book exhibition is also planned. Post congress tours are foreseen. Further information may be requested from: CC'97 Chemometric Conference Dr. Tamas Pap University of Veszprem, H-8201 Veszprem, P.O.B. 158, Hungary phone: +36-88-422-022; fax: + 36-88-421-869 E-mail: pap@anal.venus.vein.hu http://sol.cc.u-szeged.hu/~rajko/CC'97.html ---------------------------------------------------------------------------- Preliminary Registration Form (without obligation, return until Oct. 15, 1996) Prof: Dr: Mr: Ms: Surname: First name: Organization: Address: City: Country: Postal Code: Phone: Fax: E-mail: Tentative title of contribution: About this web-page, any questions or remarks should send to rajko@sol.cc.u-szeged.hu via e-mail. Last modification 10.08.1996. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Mon Jan 27 08:36:00 EST 1997 Date: Mon, 27 Jan 1997 14:33:53 +0100 (MET) From: "Modelling '97" To: chem-com@mailbase.ac.uk, chem-mod@mailbase.ac.uk, chemistry@ccl.net, Subject: 97.09.02 Modelling '97 Erlangen Model(l)ing '97 Model(l)ing '97 is the annual international meeting of the MGMS, which is being organised in cooperation with WATOC for the first time. The meeting will take place from Tuesday, September 2nd to Friday September 5th 1997 at the Institut fuer Organische Chemie and the Computer-Chemie-Centrum of the Universitaet Erlangen-Nuernberg in Erlangen, Germany. All lectures except for those on Wednesday, September 3rd are by invitation. Wednesday's sessions have been reserved for submitted lectures by young scientists (postdocs or non-tenured academic staff), who are invited to submit their contributions as outlined below. Two parallel sessions will emphasise biological/ pharmaceutical methods and applications (Session A) and calculational methodology and non-biological applications (Session B). Conference fees are as follows: MGMS or WATOC members non-members Normal particpant: before 1.6.97 DM 400.- DM 500.- after 1.6.97 DM 550.- DM 650.- Student participants: before 1.6.97 DM 200.- DM 250.- after 1.6.97 DM 275.- DM 325.- Program and registration details are available from: Dr. T. Clark Model(l)ing '97 Computer-Chemie-Centrum Naegelsbachstraae 25 D-91052 Erlangen Germany Email: model97@organik.uni-erlangen.de FAX: +49-(0)9131-856565 URL: http://www.organik.uni-erlangen.de/model97/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: jkl@ccl.net To: chemistry@ccl.net Subject: 97.09.02 Density Functional Theory -- Vienna DFT 97 7th International Conference on the Applications of Density Functional Theory in Chemistry and Physics Date: September 2 - 6, 1997 Location: Vienna, Austria Chairman: Prof. Karlheinz Schwarz (Vienna) Theoretical Chemistry Vienna University of Technology Getreidemarkt 9 / 158 A-1060 Vienna, Austria Telephone: +43-1-58801-Ext. 5188 Fax: +43-1-586 89 37 E-mail: kschwarz@email.tuwien.ac.at WWW: http://www.tuwien.ac.at/theochem/dft97/dft97.html ---------------------------------------------------------------------------- General Information This four-day conference aims to bring together scientists interested in DFT, the basic and methodological aspects of theory, program development and applications in chemistry and physics. The conference will feature invited talks, poster sessions and panel discussions. The conference begins on Tuesday (Sept.2) with (registration and) a reception and ends on Saturday (Sept.6, 1997). The previous DFT95 was held in Paris in 1995 and was attended by about 250 participants. International Scientific Committee * R.Ahlrichs (U.Karlsruhe, Germany) * R.Car (IRRMA Lausanne, Switzerland) * P.J.Durham (Daresbury, UK) * P.Fantucci (Milano, Italy) * A.Goursot (ENSC Motpellier, France) * W.Kohn (U.California, Santa Barbara, CA, USA) * R.Parr (U.North Carolina, Chappel Hill, NC, USA) * D.Salahub (U.Montreal, Canada) * P.Siegbahn (U.Stockholm, Swedden) Local Organizing Committee * P.Blaha (TU Wien) * J.Hafner (TU Wien) * P.Herzig (Univ. Wien) * H.Lischka (Univ. Wien) * J.Luitz (TU Wien) * P.Mohn (TU Wien) * E.Nusterer (TU Wien) * K.Schwarz (TU Wien) * P.Weinberger (TU Wien) Electronic mail For questions or suggestions send email to dft97 Preregistration ---------------------------------------------------------------------------- Homepage (Theoretical Chemistry Group) - Inst. of Technical Electrochemistry - Inst. of Physical Chemistry - TU-Wien ---------------------------------------------------------------------------- Last modifications: 12 Nov 1996 11:56 Karlheinz Schwarz ----------------------- Preliminary Registration Form for the DFT97 Conference If you are interested in attending the DFT97 Conference, please fill out the Preregistration Form below. Name(first,middle,last) Position Institution Address (including ZIP-code) Country Phone Fax E-Mail ---------------------------------------------------------------------------- I plan to present a contribution (please give tentative title) yes Please also specify the probability of your participation: % Last modifications: 13 Sep 1996 13:55 Joachim Luitz [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Dec 16 06:34:00 EST 1996 From: burt@sandwich.pfizer.com (Catherine Burt) Message-Id: <199612161028.KAA04131@siris13.sandwich.pfizer.com> Subject: 97.09.02 Computer Modelling of Biological Systems To: chemistry@www.ccl.net Date: Mon, 16 Dec 1996 10:28:40 +0000 (GMT) 16th Annual Meeting - "Computer Modelling of Biological Systems" September 2nd- 5th 1997 Erlangen,Germany Contact:Dr. Tim Clark, Computer Chemie Centrum Universitat Erlangen Nurnberg, Nagelsbachstrasse 25, D-91052, Erlangen. Telephone:+49 0131 852948 Fax:+49 9131 856565 E-mail:clark@organik.uni-erlangen.de [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From euresco@esf.org Mon Jan 27 11:51:00 EST 1997 Message-ID: <01BC0C7A.736259A0@Val.esf.org> From: "EURESCO (Valerie Allspach)" To: chemistry-request@www.ccl.net Subject: 97.09.06 Euroconference on Fullerenes 97 Date: Mon, 27 Jan 1997 17:49:27 +-100 MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" This conference is part of the 1997 Programme of European Research Conferences. Further information on the programme - and on the conference below - can be obtained on our www server or by writing to our office (addresses at the bottom of the ad). Thank you very much for your co-operation Yours sincerely, Val=E9rie Allspach EURESCO Publicity Officer ************************************************************************* EUROPEAN RESEARCH CONFERENCE on CHEMISTRY AND PHYSICS OF MULTIFUNCTIONAL MATERIALS : FULLERENES IN CONTEXT Espinho, Portugal, 6-11 September 1997 Chairman: P.W. Fowler (Exeter) Vice-Chairman: F. Zerbetto ( Bologna) SPEAKERS WILL PROVISIONALLY INCLUDE: W. Andreoni (Zurich), F. Kajzar (Gif sur Yvette), K. Prassides (Sussex), P. Bernier (Montpellier), H. Kroto (Sussex), M. Prato (Trieste), E. Campbell (Berlin), H. Kuzmany (Vienna), P. Rudolf (Namur), T. Ebbesen (Strasbourg), D. Leigh (Manchester), J.F. Stoddart (Birmingham), J. Fischer (Pennsylvania), F. Negri (Bologna), R. Taylor (Sussex), A. Hirsch (Erlangen), G. Orlandi (Bologna), F. Wudl (Santa Barbara) SCOPE OF THE CONFERENCE The aim of this conference is to build a bridge between chemists and physicists working in the recently established field of fullerene research and interested scientists in the more traditional disciplines of organic chemistry, supramolecular chemistry, polymer science and materials science. Speakers from across the whole range of disciplines will survey chemical, physical, spectroscopic and theoretical aspects of their latest research and will assess the potential of fullerenes, tubes and related structures as building blocks for chemical functionalisation, supramolecular assembly, materials applications and devices. The conference is open to researchers world-wide, whether from industry or academia. Participation will be limited to 100. The emphasis will be on discussion about new developments. A poster session will also take place. The Registration Fee covers full board and lodging. Grants will be available for younger scientists, in particular those from less favoured regions in Europe. Deadline for applications: 30 April 1997 For information & application forms, contact the Head of the EURESCO Unit: Dr. Josip Hendekovic, European Science Foundation, 1 quai Lezay-Marn=E9sia, 67080 Strasbourg Cedex, France. Tel.+33 3 88 76 71 35 Fax.+33 3 88 36 69 87 E-mail: euresco@esf.org on-line information and application on WWW at: http://www.esf.org/euresco *************************************************************************= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From nissen@highscreen.int.pan.wroc.pl Mon Feb 17 13:58:00 EST 1997 From: "Barbara Nissen-Sobocinska" To: chemistry@www.ccl.net Subject: 97.09.06 Int. School on Excited States and Transition Elements Date: Mon, 17 Feb 97 19:54:23 CST Preliminary Announcement 4th International School on Excited States of Transitions Elements 6-12 September 1997 Wroclaw-Duszniki Zdroj organized by Institute for Low Temperature and Structure Research, Polish Academy of Sciences, Wroclaw Department of Chemistry, Wroclaw University Institute of Physics, Technical University of Wroclaw Programme Committee C.D. Flint (London, UK) Chairman G. Boulon (Lyon, France), R. Reisfeld (Jerusalem, Israel), W. Strek (Wroclaw, Poland), A.P. Voitovich (Minsk, Belarus) The fourth International School is a continuation of the series of highly succesful triennial meetings (Ksiaz Castle-1988, Karpacz-1991, Kudowa Zdroj 1994) held in Poland under the auspices of the Polish Academy of Sciences and the State Committee for Scientific Research of Poland. General Information The school aims to provide by pleanary lectures a broad overview of the current state of the art in the theory and practical applications of optical phenomena in the rare earth and transition metal elements. Contributed lectures will emphasize the most recent developments. There will be poster sessions directed towards problems still in the course of solution. The following areas will be emphasized: nanometric structures activated fibers nonlinear phenomena in crystals active sol-gel glasses vibronic interactions luminescent sensors new laser materials Scientific Programme The scientific programme of the School will consist of the invited plenary and contributed lectures, oral presentations and poster sessions. Language Lectures will be presented in English. No translation service will be provided. Plenary speakers who have confirmed their participation up to now Marco Bettinelli, Instituto Policattedra, Universita di Verona, Italy Victor I. Baranovski, Chemistry Faculty, St.Petersburg State University, Russia Michael Dolg, Nachwuchsgruppe Quantenchemie, Max-Planck-Inst. fuer Physik Komplexer Systems, Dresden, Germany Robert Denning, Inorganic Chemistry Laboratory Oxford University,UK Colin D. Flint, Department of Chemistry, Birkbeck College University of London, UK Jose Garcia Sole, Dept. Fisica De Materiales, Universidad Autonoma De Madrid, Spain Andreas Hauser, Departement de Chimie Physique, Universite de Geneve, Switzerland Jorma Holsa, Department of Chemistry, University of Turku, Finland Franciszek Kaczmarek, Institute of Physics, Adam Mickiewicz University, Poznan, Poland Thomas Luxbacher, Institut fuer Physikalische und Theoretische Chemie, Technische Universitaet Graz, Austria Oscar L.Malta, Departamento De Quimica Fundamental, Universidade Federal De Pernambuco, Recife, Brasil Andries Meijerink, Debye Institute, University Utrecht, The Netherlands Maurizio Montagna, Dip. Fisica, Universita di Trento, Italy Renata Reisfeld, Dept.Inorganic and Analytical Chemistry, The Hebrew University of Jerusalem, Jerusalem,Israel Thomas Schoenherr, Institut fuer Theoretische Chemie, Heinrich-Heine-Universitaet Dusseldorf, Germany AlexanderVoitovich, Institute of Molecular and Atomic Physics, Academy of Sciences of Belarus, Minsk, Belarus William M. Yen, Department of Physics and Astronomy, University of Georgia, USA Hartmut Yersin, Insitut fuer Physikalische und Theoretische Chemie, Germany Address for Correspondence: Dr Barbara Nissen-Sobocinska ESTE97 Secretary Institute for Low Temperature and Structure Res. Polish Academy of Sciences, P.O. Box 937 PL 50-950 Wroclaw, Poland tel: 48-71-3435021 fax: 48-71-441029 e-mail: nissen@highscreen.int.pan.wroc.pl School Fee The School Fee is 300 USD for participants (for students and accompanying persons 200 USD) and should be paid into the account: Institute for Low Temperature and Structure Research Polish Academy of Sciences Conference ESTE'97 bank WBK SA O/Wroclaw No. 10901522-3551-128-00-0787 School fee includes registration transport from Wroclaw to Duszniki Zdroj, accommodation, breakfast, lunch and dinner at Duszniki Zdroj, abstracts, conference proceedings, and social events. A bus will be provided from Wroclaw to Duszniki Zdroj in the afternoon of 6th September 1997 and for the return to Wroclaw on 12th September. Duszniki Zdroj is one of the largest health and holiday centres in Central Sudetes Mountains-south-west Poland. It is surrounded by the steep forested slopes of the mountains and hills which for centuries have been very attractive for tourism and rest. 4th International School on Excited States of Transition Elements Preliminary registration form Family Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . First Name(s) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Title and Position Affiliation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Fax . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . E-mail . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . I am going to participate at ESTE '97 Yes / No I will be probably accompanied by . . . . person(s) I wish to present an oral presentation: I wish to present a poster on: Preliminary title: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ESTE'97 News Last day information on the ESTE'97 are available on World Wide Web server in Internet address: http://www.int.pan.wroc.pl/este97.htm Related Conferences The timing of ESTE'97 is coordinated with the Sixth International Conference on Luminescent Materials which is a part of Paris Joint International Meeting to be held 31 August - 5 September 1997 in Paris and with the International Conference on f Elements ICFE3 to be held 14-19 September 1997 in Paris, France. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: George R Famini To: chemistry@ccl.net cc: grfamini@cbdcom.apgea.army.mil Subject: 97.09.07 ACS Las Vegas American Chemical Society Computers in Chemistry Division Las Vegas Meeting, September 7-11, 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)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1997 to respective session or symposium chairperson. Computational Tools for Rational Drug Design - Dr. Abby Parrill, Chemistry Department, Artificial Intelligence in Chemistry Laboratory, The University of Arizona, email: abby@mercury.aichem.arizona.edu, and Dr. M. Rami Reddy, Gensia Inc., 9390 Towne Centre Drive, SanDiego, CA 92121; voice: (619)-622-3851; fax: (619)-622-4184; email: reddy@gensia.com Combined Quantum Mechanical/Molecular Mechanical Methods - Dr. Jiali Gao, Department of Chemistry, SUNY Buffalo, Buffalo, NY, email: jaili@tams.chem.buffalo.edu; Mark A. Thompson, Molecular Science Research Center,Pacific Northwest Laboratory, PO Box 999, Mail Stop K1-96 Richland, WA., 99352 , voice: 509-375-6734 FAX : 509-375-6631;email: d3f012@pnlg.pnl.gov Structure Based Drug Design: Chemistry and Biology - Dr. Tomi Sawyer, Parke Davis Pharmaceutical Research, 2800 Plymouth Rd., Ann Arbor, MI 48105, phone (313)998-2811; fax: (313)998-2782; email: sawhert@aa.wl.com. New Methods in Computational Chemistry - Dr. Herschel Weintraub, RW Johnson Co. 1000 Route 202,Raritan, NJ 08869; phone: (908)704-5835; fax: (908)725-4264; email: weintraubh@alloy.bitnet. Multidimensional Data Visualization - Dr. Frank K. Brown, Oxford Molecular Group, Chapel Hill, NC 27516; Voice: (919)-968-8815; Fax: (919)962-6401; email: fbrown@oxmol.com. Solvation Models: Applications and Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. Internet for the Practicing Chemist - Dr. Jan Labonowski, Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212; Phone: 614-292-9279; FAX: 614-292-7168; e-mail: jkl@ccl.net. Electrostatic Effects in Chemistry - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; phone: (612)624- 7555; fax: (612)624-9390; email: mf12101@sc.msc.edu: Dr. Christopher Cramer, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; phone: (612) (612)624-0859; fax: (612)626-9390; email: cramer@maroon.tc.umn.edu. General Computational Chemistry - Poster and/or Oral Sessions and Electronic Posters- Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From school@kate.fisato.uv.es Mon Feb 10 10:22:22 1997 Message-Id: <199702101518.KAA22574@www.ccl.net> From: QMBT School Subject: 97.09.08 Euro Sch. Microscopic Many-Body Theory & Appl To: chemistry@www.ccl.net Date: Mon, 10 Feb 1997 15:05:09 WET (Note: converted from LaTeX to text by Jan Labanowski) EUROPEAN SUMMER SCHOOL ON MICROSCOPIC QUANTUM MANY-BODY THEORIES AND THEIR APPLICATIONS Valencia (Spain), 8-19 September 1997 Organizing Committee: J. Navarro (Valencia, Spain), and A. Polls (Barcelona, Spain). Advisory Committee: J. Arponen (Helsinki, Finland), R.F. Bishop (Manch- ester, UK), J.W. Clark (St. Louis, USA), S. Fantoni (Tri- este, Italy), P. Fulde (Stuttgart, Germany), R. Guardiola (Valencia, Spain), A. Kallio (Oulu, Finland), E. Krotscheck (Linz, Austria), C. Lhuillier (Paris, France), I. Lindgren (G"oteborg, Sweden), E. Mavrommatis (Athens, Greece), V.R. Pandharipande (Urbana, USA), J. da Providencia (Coim- bra, Portugal), M.L. Ristig (K"oln, Germany) S. Rosati (Pisa, Italy). Sponsored by: Commission of the European Community (TMR Pro- gram). Universidad Internacional Menendez Pelayo en Va- lencia. Institucio Valenciana d'Estudis i Investigacio. IFIC (Centro Mixto CSIC Universidad de Valencia). Universidad de Valencia. 1 GENERAL INFORMATION Nowadays Quantum Many-Body Theory (QMBT) has be- come an essential tool for all physicists. By its very nature the field is interdisciplinary, and its aims are of paramount importance in almost all areas of modern physical science and materials research. Simply stated, they are to under- stand and predict the emergent properties of macroscopic matter of all kinds, which have their underlying origins in the fundamental interactions between, and the quantum- mechanical nature of, the elementary constituents at the most microscopic level relevant to the energy range under consideration. The rapid evolution of the different formulations of QMBT over the last decade, together with a serious lack of reference books on the most recent developments, has provided the clear rationale defining the main objectives of the proposed Summer School. Thus we intend to provide both a general overview of QMB problems and modern theories available to understand them at the fully microscopic level, and some selected in-depth applications to physical systems of current intense worldwide interest. The motivation for and the logistical structure of this Summer School have emerged naturally from the European Research Network in Microscopic Quantum Many-Body The- ory: Applications to Traditional and Novel Forms of Matter, which is presently being funded by the EC within the frame- work of the Human Capital and Mobility Programme. The Advisory Committee has been chosen to provide a broad cross-section of important groups working in the fields cov- ered by the School. We therefore expect that the School will be widely advertised, that the community will welcome its organisational arrangements, and that its success will be guaranteed. The School is addressed to pre-doctoral and recent post- doctoral researchers (typically all under 35 years in age). The number of assistents is limited to a maximum of 60 students. In the eventual selection process, preference will be given to those applicants resorting from target groups as established by the European Commission directives. The cost per participant (double room accomodation with full board in a centric 3* Hotel) will be approximately 100,000 Pta, plus a registration fee of 25,000 Pta. The or- ganizers can provide some support from the Commission of the European Communities (Training and Mobility of Re- searchers Programme) to participants from a Member State of the Community or from an Associated State. This sup- port covers travel and/or hotel and boarding expenses. 2 PROGRAMME The selected main topics for this School are: The Coupled Cluster Method, Correlated Basis Function Theory and Monte Carlo Methods. These particular topics have been chosen since they are widely recognized to be among the available formulations of QMBT providing powerful tech- niques, widely applicable and numerically accurate at the present attainable levels of implementation. Furthermore, the future evolution of the field depends to a large measure on the possibility to establish links between these different methods, and especially to devise hybrid procedures that can build even further upon the huge strengths and already great advantages of each theory. One of the main objectives of the School will be to present the topics in such a way that the participants are motivated to imagine and discuss with the experts the future developments and applications of the field. LECTURERS AND TOPICS o R.F. Bishop (Manchester, UK): The Coupled Cluster Method (12h). o J. Boronat (Barcelona, Spain): Diffusion Monte Carlo for excited states of liquid Helium (2h) o A. Fabrocini (Pisa, Italy): Some applications of cor- related basis functions theory in finite and infinite nu- clear systems (2h) o S. Fantoni (Trieste, Italy): Fermi Hypernetted Chain and Correlated Basis Function Theories for homoge- neous Fermi liquids (10h) o R. Guardiola (Valencia, Spain): Monte Carlo Methods (12h) o U. Kaldor (Tel Aviv): Application of Coupled Cluster Methods to atoms and molecules (2h) o E. Krotscheck (Linz, Austria): Variational studies in inhomogeneous systems (3h), Variational calculations at finite temperature (3h) o D. Mukherjee (Calcutta, India): Non-perturbative Clus- ter Cumulant formalisms for finite temperature sys- tems (2h) o S.C. Pieper (Argonne, USA): Monte Carlo calculations of nuclei (2h) o J.P. Toennies (Gottingen, Germany): Recent and fu- ture experiments on Helium clusters (2h) DEADLINE FOR SUBMISSION OF APPLICATIONS: MARCH 30th 1997 Electronic Application at http://www.uv.es/qmbt EUROPEAN SUMMER SCHOOL ON MICROSCOPIC QUANTUM MANY-BODY THEORIES AND THEIR APPLICATIONS Valencia (Spain), 8-19 September 1997 APPLICATION FORM Name and Surname Mr./Mrs./Ms. __________________ Age __________________ Nationality __________________ Affiliation ____________________________________________ ______________________________________________________ Mailing Address ______________________________________ ______________________________________________________ ______________________________________________________ City ________ Postal Code ________ Country ________ Telephone ________________ Telefax ________________ E-mail ______________________________________________ Graduation date: ____________ University: ____________ PhD Graduation date: ________ University: ________ Please, attach a brief Curriculum Vitae since graduation, including a list of your scientific publications. Pre-doctoral students should also send a recommendation letter from their Supervisor or Department Head. The organizers can provide some support from EU (Training and Mobility Researchers Program), to cover travel and/or hotel and boarding expenses for participants coming from EU countries. The following items are to be answered only by citizens from a member or associated state of the Euro- pean Union. o Do you wish to apply for hotel and boarding support?. Yes ______ No ________ o Do you wish to apply for travel support?. Yes ______ No ________ Estimated costs of travel from your Institution City to Valencia (using most economical air or second class train fare) ______________________ (in Pta or ECU) Date __________________ Signature __________________ PLEASE RETURN NOT LATER THAN MARCH 30th 1997 to: J. Navarro E-mail : navarroj@uv.es IFIC http://www.uv.es/qmbt Facultad de Fisica Telefax : + 34 6 386 4583 Avda. Dr. Moliner, 50 Telephone : +34 6 386 4578 E-46.100 Burjassot (Valencia) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Dec 4 09:08:00 EST 1996 Date: Wed, 4 Dec 1996 14:26:44 +0100 (MEZ) From: "Prof. Manz" To: molecular-dynamics-news@mailbase.ac.uk Cc: spectroscopy-group@mailbase.ac.uk, CHEMISTRY@www.ccl.net Subject: 97.09.10 Hydrogen Transfer: Experiment and Theory Deutsche Bunsen-Gesellschaft f=FCr Physikalische Chemie International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13.1997 Organizers: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin Announcement This discussion meeting will deal with all experimental and theoretical aspects of hydrogen and proton transfer dynamics in molecules embedded in different phases. The meeting will be held at the Dahlem Campus of the Fachbereich Chemie of the Freie Universit=E4t Berlin. Hotel rooms are avail= abe at a price of 80 DM/night (single room) and 110 DM/night (double room) including breakfast. A moderate registration fee will be taken. Those wishing to contribute papers should submit a brief abstract of about 200 words before April 15, 1997 as a word for windows file, either per email or diskette. Acceptance will be confirmed by 15th May 1997 and will indicate whether the paper is accepted for oral presentation or for poster presentation. The proceedings of the meeting will be published as a special issue of the Berichte der Bunsengesellschaft f=FCr Physikalische Chemie. Fo= r inclusion in these proceedings authors should submit their manuscripts not later than the conference itself. All current information concerning this conference will be announced in the Internet under http://WWW.chemie.fu-berlin.de/~htrans Correspondence should be sent to: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin, Fachbereich Chemie, Takustrasse 3, D-14195 Berlin, Germany, Tel.: +49-30-838-5375, Fax :+49-30-838-5310, EMail: selim@chemie.fu-berlin.de ---------------------------------------------------------------------------= - REGISTRATION FORM FOR ALL PARTICIPANTS INCLUDING INVITED SPEAKERS Please complete and return the following form to: selim@chemie.fu-berlin.de I would like to attend the International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13. 1997 Name: First Name: Title: Affiliation/Address: I am interested in participation at the meeting: Yes I would like to reserve room at the Studenthotel: single room for 1 person/double room for 2 persons, nights from ??? to ??? I would like to receive further circulars: Yes I would like to make a contribution: poster/oral I have been already invited for a talk: title in preliminary programme is correct/not correct Title: Authors: Affiliation: Abstract: ---------------------------------------------------------------------------= - PRELIMINARY SCHEDULE (alphabetical order of speakers) Session A: Coherent vs. Incoherent Hydrogen Dynamics 1. J.Bargon, Bonn, NMR: Ortho- and parahydrogen induced nuclear spin polarization during transition metal catalyzed reactions 2. G.Buntkowsky, Berlin: Spin quantum fynamics of D2 in transition metal complexes 3. B.Chaudret, Toulouse, France: NMR studies of transition metal hydrides 4. J.P.Daudey, Toulouse, France: Ab initio studies of transition metal hydrides 5. J.Eckert, Los Alamos, USA: Inelastic neutron scattering of transition metal hydrides 6. O.Eisenstein, Montpellier, France: Ab initio studies of transition metal hydrides 7. R.R.Ernst/R.Meyer, Z=FCrich, Switzerland: NMR hydrides and carboxylic acids 8. J.M.Lluch, Barcelona, Spain: Quantum phenomena in transition-metal polyhydride and dihydrogem complexes. Session B: Thermally Activated Proton Transfer Across or Through a Barrier 1. J.Elguero, Madrid, Spain: Proton transfer and hydrogen bonding in solid pyrazoles 2. B.Nickel, G=F6ttingen: Anomaly of triplet energy transfer from 2-(2=92-hydroxyphenyl)-benzoxazole and similar compounds exhibiting a dual phosphorescence due to intramolecular proton transfer. 3. A.J.Horsewill, Nottingham, UK: The quantum dynamics of the hydrogen Bond. 4. S.Takeda, Osaka, Japan: Proton dynamics in interacting hydrogen bonds in crystals. 5. H.P.Trommsdorf, Grenoble, France: Proton dynamics in hydrogen bonded crystals: Studies by optical spectroscopy, NMR and neutron scattering. Session C: Proton Transfer in Excited States 1. A.Douhal, Toledo, Spain: The involvement of rotational processes in the intramolecular proton or H-atom transfer cycle 2. T.Els=E4sser, Berlin, Germany: Excited state proton transfer of aromatic molecules in liquids: Femtosecond reaction dynamics, vibrational coherence and energy redistribution. 3. N.Ernsting, Berlin, Germany: ZEKE Spectroscopy of an ESIPT System: The structure of the molecular radical cation and implications for femtosecond spectroscopy. 4. R.Knochenmuss, Z=FCrich, Switzerland: Mechanistic aspects of the naphthol-to-water excited state proton transfer reaction. 5. M.Quack/M.Suhm, Z=FCrich, Switzerland: Spectroscopy and quantum dynamics of proton transfer in hydrogen fluoride complexes and their isotopomers. 6. J.Waluk, Warsaw, Poland: Excited state Proton transfer in organic molecules. Session D: Proton Dynamics and Localization in Strong Hydrogen Bonds 1. I.Alkorta, Madrid, Spain: Ab initio studies of proton transfer in condensed phase 2. G.S.Denisov/N.S.Golubev, St.Petersburg, Russia, NMR, IR, UV studies of coupled low barrier hydrogen bonded systems 3. M.M.Kreevoy, Minneapolis, USA: The Hydrogenic Potential Function in Solid Sodium Hydrogen Bis(4-nitrophenoxide) Dihydrate. 4. Ch.Perrin, San Diego, USA: Symmetries of Hydrogen Bonds in Solution. 5. J.Sauer, Berlin, Germany: Proton transfer in adsorption complexes on acidic zeolite catalysts. Ab Initio Studies. 6. S.Scheiner, Carbondale, USA: Proton transfer in electronically excited states. 7. L.Sobczyk, Wroclaw, Poland: IR, UV and NMR manifestations of proton transfer equilibria in phenols - amine systems. Session E: Proton Transfer in Complex Systems: Liquids, Surfaces, Biomolecules etc. 1. J.Brickmann, Darmstadt, Germany: Proton Migration in Water 2. M.Edgar, Berlin, Germany: Br=F6nstedt centers in surfaces 3. W.Junge, Osnabr=FCck, Germany: Rotatory Catalysis by Proton-Translocating ATP-Synthase 4. R.Hemplemann, Saarbr=FCcken, Germany: Hydrogen Diffusion Mechanism in Proton Conducting Oxides by means of Quasielastic Neutron Scattering. 5. J.T.Hynes, Boulder, USA: proton dynamics in the liquid state 6. J.Klinman, Berkeley, USA: Hydrogen Transfer in Enzyme Reactions 7. K.D.Kreuer, Stuttgart, Germany: Proton transport in oxides and hydrooxides 8. M.Parrinello, Stuttgart, Germany: Ab-initio Simulation of Proton Transfer Processes. 9. R.L.Schowen, Lawrence, USA: The Contribution of Proton Bridges to the Catalytic Power of Enzymes. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Thu Jun 27 07:04:00 EDT 1996 From: "Hellfried Schreiber" Date: Thu, 27 Jun 1996 12:10:28 -0600 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: CHEMISTRY@www.ccl.net Subject: 97.09.10 2nd Int Conf Molec Struct Biology ------------------ FIRST ANNOUNCEMENT ------------------ S E C O N D I N T E R N A T I O N A L C O N F E R E N C E O N M O L E C U L A R S T R U C T U R A L B I O L O Y >> I C M S B 97 << 10.-14. SEPTEMBER 1997 VIENNA, AUSTRIA The first ICMSB, organised by the Biophysical Chemistry subgroup of the Austrian Chemical Society (GOeCH), was held in Vienna in September 1995, and brought together a truly international group of scientists, from the fields of X-ray crystallography, NMR, molecular biology, structure prediction and computer modeling. The ICMSB97 will again bring together leading scientists from the wide range of topics that molecular structural biology encompasses, providing a stimulating forum for interaction and discussion between the different disciplines. The conference will take place in the beautiful central european city of Vienna.The unique blend of culture, history, and natural surroundings makes Vienna a very attractive conference location. The conference will take place from the evening of Wednesday 10. September to the afternoon of Sunday 14. Following the honorary lecture, which will be given by Dr. Max Perutz, on Wednesday evening, the next four days will include plenary lectures given by outstanding scientists from all over the world, plus short communications which will be selected from abstract submissions, and poster sessions. In addition, an entertainment and social programme will provide the participants with a taste of the cultural side of Vienna. Preliminary Programme: Session: Invited Speakers (preliminary): Structure and Prediction S. Benner, H. Michel, D. Moras, G. Rose, B. Rost, M. Sippl Macromolecular Interactions A. Frankel, O. Jardetzky, R. Rigler Catalysis and Drug Design R. Lerner, A. Wlodawer Folding R. Baldwin, K. Dill, F. Hartl, M. Karplus, P. Schuster ------------------------------------------------------------------------------- Participation Fees Early Fee Late Fee (before May 31. 1997) (after May 31. 1997) Regular....................5.000,- ATS...............5.600,- ATS GOeCH Member...............4.000,- ATS...............4.500,- ATS Student....................2.500,- ATS...............3.000,- ATS Accompanying person........1.000,- ATS...............1.500,- ATS The fee for regular participants, GOeCH members, and students, includes the full scientific programme, the Conference Proceedings (which will be published with an ISBN number), lunch from Thursday to Sunday, coffee breaks, and the entertainment programme. Accompanying persons attend only the entertainment programme. Deadlines Early Registration/Abstract Submission May 31. 1997 Please complete and return the attached Pre-Registration Form in order to receive the Second Announcement for ICMSB97, which contains the full scientific and social programmes, and all details necessary for attending the conference, including the procedure for submission of abstracts, and accommodation forms. Conference Secretariat: Biophysical Chemistry Subgroup Dr. Andreas Kungl Gesellschaft Oesterreichischer Chemiker Nibelungengasse 11, A-1010 Wien, Austria Tel. (+43) 1 587 42 49 Fax. (+43) 1 587 89 66 email: biophys@goech.co.at ------------------------------------------------------------------------------- PRE-REGISTRATION FORM Surname.............................First Name................................. Title............................... Dept./Institute................................................................ Street......................................................................... City/State..........................Country/Postcode........................... Tel.................................FAX........................................ E-mail......................................................................... Please circle the appropriate category: Regular / GOeCH Member / Student Do you intend to bring (an) accompanying person(s): Yes / No -------------------------------------------------------------------------------- -- +-----------------------------------------------------------------------------+ | | | Hellfried Schreiber, Ph.D. | | | +---------------------------------------+-------------------------------------+ | | | | Institute for Theoretical Chemistry | | | Theoretical Biochemistry Group | Mail: hs@mdy.univie.ac.at | | Waehrigerstrasse 17 | Voice: +43 1 40480 - 618 | | A-1090 Wien, Austria, Europe | FAX: +43 1 4028525 | | | | +-----------------------------------------------------------------------------+ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Dec 18 20:09:00 EST 1996 From: Walter Bauer Message-Id: <199612181700.SAA17539@derioc1.organik.uni-erlangen.de> Subject: CCL:Erlangen Conference 1997 To: chemistry@www.ccl.net Date: Wed, 18 Dec 1996 18:00:07 +0100 (MET) University of Erlangen-Nuremberg Institute of Organic Chemistry ---------------------------------------------------------------------------- Conference information is available on our WWW mirror sites: http://www.organik.uni-erlangen.de/research/NMR/c97.html (Germany) http://paul.chem.uga.edu/www.wbauer/c97.html (US) ---------------------------------------------------------------------------- Second International Conference on the Chemistry of the Alkali and Alkaline Earth Metals September 17 - 20, 1997 Erlangen, Germany ---------------------------------------------------------------------------- Organizers Paul von Rague Schleyer and Walter Bauer, University of Erlangen-Nuremberg, Germany Location Institute of Organic Chemistry, University of Erlangen-Nuremberg, Henkestrasse 42, D-91054 Erlangen, Germany. Erlangen is located in Northern Bavaria, ca. 170 km north of Munich, ca. 180 km east of Frankfurt, and 15 km north of Nuremberg. Local Committee * Walter Bauer, Chairman * Tim Clark * Rudi van Eldik * Frank Hampel * Andreas Hirsch * Nico J. R. van Eikema Hommes Advisory Board * Hans Bock * David B. Collum * Reinhard W. Hoffmann * Hans Reich * Ron Snaith * Dietmar Stalke * Paul G. Williard Plenary Lecturers * Gernot Boche * Hans Bock * Dieter Seebach * Ron Snaith Invited Speakers * Friedrich Bickelhaupt * Lambert Brandsma * William Clegg * David B. Collum * Ojvind Davidsson * Ulf Edlund * Harald Guenther * Reinhard W. Hoffmann * Nico J. R. van Eikema Hommes * Dieter Hoppe * Gerhard W. Klumpp * Adalbert Maercker * Colin Marsden * Hans Reich * Dietmar Stalke * Andrew Streitwieser * Paul G. Williard * Dominic S. Wright ---------------------------------------------------------------------------- General Information The Second International Conference on the Chemistry of the Alkali and Alkaline Earth Metals succeeds the First Conference held in Cambridge, England, in September 1994. The Conference will be organized by Paul von Ragui Schleyer and Walter Bauer (both Erlangen). Two events will contribute to the scope of the Conference: the 100th birthday of Georg Wittig and the impending retirement of Paul Schleyer from Erlangen. The Conference will be limited to a total of ca. 180 persons. Scope and Scientific Program The Conference, consisting of plenary and invited lectures, will focus on experimental and theoretical results of all aspects of the chemistry of alkali and alkaline earth metals. Posters will be exhibited in the Institute's near-by Computer Chemistry Center. Conference Facilities and Social Events The Conference will begin with a welcome mixer at the Foyer of the Institute of Organic Chemistry on Wednesday evening, September 17. Lectures will be given in the main lecture hall of the Institute. The conference dinner on Friday will be held in the Computer Chemistry Center, an 8 min. walk from the Institute. The Conference will end on Saturday evening, September 20, 1997. Click here to look up the conference locations on a city map (940k, .gif). Accommodation Hotel reservations can be made via the Erlangen tourist office. Forms will be supplied in the second circular to those who have pre-registered. The prices per night for a single bed room range between DM 70.- to 120.- for economy and DM 130.- to 200.- for luxury hotels. Many hotels in Erlangen are within walking distance of the Institute and the Computer Chemistry Center. Transport Travel by air: Erlangen may be reached easily via the nearby Nuremberg airport (ca. 15 km). Taxis to Erlangen cost ca. DM 50 = US $ 34. Cars may be rented at Nuremberg airport for those who plan sightseeing. Travel by train: There is train service from Frankfurt airport to Erlangen via Nuremberg. German "Intercity" lines lead to Erlangen and to Nuremberg where connections to Erlangen depart every 20 - 30 min. Detailed schedules will be provided to those who pre-register. Travel by car: Participants may reach Erlangen easily via the Autobahn A73. This connects to the A9 from Berlin, the A9 from Munich, or the A3 from Frankfurt. Detailed information will be provided to those who pre-register. Tourist Information Erlangen has ca. 100,000 inhabitants and is near the beautiful "Frankonian Switzerland" ("Fraenkische Schweiz") landscape. Lovely medieval towns like Bamberg, Bayreuth, Rothenburg ob der Tauber, Wuerzburg, and Regensburg are close by. The famous Munich "Oktoberfest" will start on September 20, 1997. Climate and Weather The climate in Erlangen is fairly mild in mid September. The average temperatures are ca. 15 oC, ranging from 10 to 22 oC during the day. Rainy days are not unusual during Fall in Germany. Exhibitions and Sponsorships Scientific books, software, computers, and labware will be exhibited during the Conference. Sponsors are cordially invited to participate. Language The Conference language will be English. ---------------------------------------------------------------------------- Pre-registration via WWW You may pre-register via WWW by filling out the pre-registration form which is available on: http://www.organik.uni-erlangen.de/research/NMR/c97prereg.html Pre-registration deadline will be March 31, 1997. The 2nd and final circular and the main registration form will be mailed automatically to those who have pre-registered. ---------------------------------------------------------------------------- Participants List A list of pre-registered participants may be looked up under: http://www.organik.uni-erlangen.de/research/NMR/c97prepart.html ---------------------------------------------------------------------------- Lecture Titles The titles of the lectures may be looked up under: http://www.organik.uni-erlangen.de/research/NMR/c97titles.html ---------------------------------------------------------------------------- Poster Titles Titles of scheduled posters may be looked up under: http://www.organik.uni-erlangen.de/research/NMR/c97posters.html ---------------------------------------------------------------------------- Conference Secretariat Priv.-Doz. Dr. Walter Bauer Dr. Frank Hampel Institute of Organic Chemistry University of Erlangen-Nuremberg Henkestrasse 42 D-91054 Erlangen Germany Phone: * +49 9131 85 29 -87 or -91 (Bauer) * +49 9131 85 29 -52 or -88 (Hampel) FAX +49 9131 85 9132 e-mail: bauer@organik.uni-erlangen.de URL: * http://www.organik.uni-erlangen.de/research/NMR/c97.html (Germany mirror site) * http://paul.chem.uga.edu/www.wbauer/c97.html (US mirror site) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Dec 18 08:19:00 EST 1996 From: "Andreas Parusel" Message-Id: <9612181345.ZM20339@majestix.msp.univie.ac.at> Date: Wed, 18 Dec 1996 13:45:17 +0100 To: chemistry@www.ccl.net Subject: 97.09.21 Horizons in Hydrogen Bond Research Further informations can be recieved via: http://majestix.msp.univie.ac.at/~horizons XIIth Conference-Workshop Horizons in Hydrogen Bond Research Sporthotel Nieder=F6blarn Styria, Austria September 21 - 26, 1997 General Information You are cordially invited to take part in the XIIth Conference-Workshop "Horizons in Hydrogen Bond Research" to be held at the Sporthotel Nieder=F6blarn, located in th= e alpine region of the Niedere Tauern in Styria, Austria, from September 21 - 26, 1997. Scope and Program The scientific program will reflect current hydrogen bond research with particular emphasis on dynamics studies as well as on biological systems and advanced materials.= The scientific program will include oral and poster contributions and invited lectures, highligh= ting selected topics, among others: Theoretical aspects of hydrogen bonding Hydrogen bond research by modern spectroscopy Gas phase spectroscopy on hydrogen-bonded dimers and clusters Dynamics in vibronically and electronically excited states Hydrogen bonding in biological systems, advanced materials, and mole= cular recognition chemistry Conference Site and Accomodation The workshop will be held at the Sporthotel in Nieder=F6blarn in Styria, = Austria. The village is situated in the charming valley of the Enns inbetween the Niedere Tauern = in the south and the Dachstein area in the north. It is easily reached by train from Salzburg,= Linz and Vienna. The Sporthotel is a state-owned resort and provides lodging and full boar= d and all the necessary conference facilities. Pre-Registration and Second Circular The registration fee is 3800.-- ATS and covers lodging and full board fro= m Sunday, Sept. 21, evening to Friday, Sept. 26, lunch. To obtain the second circular, pre-registration should be sent not later than February 28, 1997 to: Dr. Gottfried K=F6hler Institut f=FCr Theoretische Chemie und Strahlenchemie University of Vienna Althanstra=DFe 14 A-1090 Vienna, Austria horizons@majestix.msp.univie.ac.at Tel.: 0043-1-31336 1574 or 1580 Pre-registration can also be done by FAX: 0043-1-31336 790 Online pre-registration at the WWW is available here. International Advisory Board A.J. Barnes A. Potier S. Bratos H. Ratajczak G.S. Denisov C. Sandorfy D. Hadzi L. Sobczyk L. Kimtys N.D. Sokolov J. Kroon S. Vinogradov W.A.P. Luck M. Wiewiorowski Y. Marechal Th. Zeegers-Huyskens I. Olovson G. Zundel W.B. Person Organizing Committee P. Schuster G. Grabner A. Karpfen G. Koehler W. Mikenda W. Robien P. Wolschann -- = _/_/ _/_/ andreas@majestix.msp.univie.ac.at _/ _/_/ _/ andreas@phys-chemie.uni-wuerzburg.de _/ _/_/ _/ parusel@aries.scs.uiuc.edu _/_/ _/_/ http://majestix.msp.univie.ac.at/~andreas Andreas Parusel Department of Theoretical Chemistry and Radiation Chemistry Althanstr. 14 A-1090 Vienna =3D= Tel +43 1 31336 1572 Fax +43 1 31336 790 =3D= [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From foton263@central.ntua.gr Mon Jul 22 15:15:00 EDT 1996 Date: Mon, 22 Jul 1996 22:13:24 +0300 Message-Id: <199607221913.WAA19578@central.ntua.gr> From: foton263@central.ntua.gr (foton263) To: chemistry@www.ccl.net Subject: 97.10.05 VIII Int. Symp. on Magnesium VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM International Society for Magnesium Research (SDRM) Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR Under the auspices of: National Technical University of Athens Ministry of Industry, Energy and Technology of Greece National Organization of Tourism of Greece President: Vice-Presidents: Theophanides T. Anastassopoulou J. Mountokalakis T. Honorary President: Honorary Vice- Presidents: Durlach J. Chhapparwal B. Classen H.G. Halpern M.J. Itokawa Y. National Organizing Committee: Theophanides T., chairman Anastassopoulou J., vice-chairman Mountokalakis T., vice-chairman Kirezoglou G. Adamopoulos G. Kritikos A. Elisaf M.S. Nastos A. Galeas Th. Sarros G. Local Organizing Committee: Theophanides T., chairman Anastassopoulou J, vice-chairman Mountokalakis T., vice-chairman Adamopoulos G. Nastou H. Fotopoulos N. Nastos A. Korbaki V. Peppas V. Kougionas V. Sarros G. International Scientific Board: (as of May 1996) Abdulla M. (Sweden) Leefmans J.A. (Mexico) Alouane I. (Tunisia) Rayssiguier Y. (France) Anastassopoulou J. (Greece) Reyes A.J. (Uruguay) Chhaparwal B. (India) Rijkers G.T. (Netherlands) Cittalini A. (Italy) Ryan M.P. (Ireland) De Leeuw I. (Belgium) Saito N. (Japan) Dhalla S. (Canada) Saris N.E. (Finland) Djurhuus S. (Denmark) Smetana R. (Austria) Escanero J. (Spain) Spatling L. (Germany) Halpern M.J. (Portugal) Stendig -Lindberg G. (Israel) Kiss S. (Hungary) Vink R.. (Australia) Kummerow F. (U.S.A.) Zeana C. (Romania) CORRESPONDENCE ADDRESS Mail to: Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan @ central . ntua . gr INVITATION The organizing Committee cordially invites you to participate in the 8th International Symposium on Magnesium which will be held at the Rinela Beach Hotel, Heraklion, Crete, Greece, on October 5-9, 1997. You will have the opportunity to present your most recent work, attend lectures describing the current state-of-the-art, discuss and exchange ideas with other scientists in a scenic environment by the Mediterranean sea. SCIENTIFIC PROGRAM The scientific program will include invited lectures, voluntary oral presentations, and posters. The abstracts of all contributions will be published in the Book of Abstracts as a supplement to Magnesium Research by John Libbey (England), and will be available at the Registration Desk. Mini symposia for specialized topics could also be organized covering mostly Plenary Lectures SCOPE OF THE SYMPOSIUM The scope of the Symposium is to cover all aspects of Magnesium Research. 1. BASIC SUBJECTS Theoretical Aspects: -Formal theoretical models in Mg Research -Mathematical and non-mathematical modeling Biological Aspects -Mg-drug interactions and molecular design -Mg hydration studies -Mg heating in solution -Mg solubility, solvent effects, anion effects -Mg in health, Mg and sports -Biology -Chemistry (fundamental, bioinorganic, organic, ,analytical) -Physical Chemistry - Pharmacology, Physiology (in vitro, in vivo) -Toxicology -Analytical methods 2. APPLIED TOPICS Agronomical Aspects: -Agricultural processes -Breeding -Food processes (nutrition), cereals Clinical Aspects: - Allergy, Cardiology, Dermatology, Diabetes, Diabetelogy, Endocrinology, Gastroenterology, Hepatology, Immunology, Medicine, Nutrition, Obstetrics, Oncology, Ophtalmology, Pediatrics, Psychiatry, Sports, Surgery. -Mg deficiency in internal medicine (therapeutic uses) -Mg-water-drug interactions -Neurobiology-psychiatry -Metabolism Contributions dealing with mathematical models and aspects including sample size calculations and structural aspects on magnesium salts and the structure of water in the presence of Mg-salts are especially welcome. GENERAL INFORMATION The official language of the Symposium will be English. SOCIAL PROGRAM A social program, including the get together mixer and sight-seeing tours to Crete and other archeological sites in the surroundings, will be arranged for all participants and accompanying guests. There is also possibility to arrange pre- and post-Symposium tours to mainland Greece and to the Greek Islands. Details will be given in the Second Circular. HOW TO COME TO THE SYMPOSIUM The Rinela Beach Hotel is situated 15 km from the airport of Heraklion Crete, Greece. It is located on a sandy beach on the coast of Kokkini Hani with Aegean sea architecture and it reminds the ancient Theatre of Epidaurus. ACCOMMODATION Accommodation will be available at the Rinela Beach Hotel. Prices will include breakfast and half pension and will be given in Second Circular. PRELIMINARY REGISTRATION All those willing to receive the Second Circular are requested to complete the attached preliminary registration form and mail it to us before October 30, 1996. The Second Circular, which will include the call for papers, the list of titles of Invited lectures, details on travelling, social events and the program for accompanying guests, will be released in January 1997. REGISTRATION FEES Full participants: 100.000DRA (1US$=246DRA) Stud+ents: 35.000DRA Accompanying persons: 50.000DRA Registration at the Conference: 125.000 DRA DEADLINES Preliminary Registration: May 31, 1997 (100.00 DRA) Second Circular: January 31, 1997 Submission of Abstracts: May 31, 1997 CORRESPONDENCE ADDRESS Prof. Theophilos Theophanides National Technical University Chemical Engineering Department Radiation Chemistry and Biospectroscopy Zografou Campus Zografou 15 780, Athens, Greece Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ - National Technical University of Athens Radiation Chemistry & Biospectroscopy Heraklion, Crete, Greece October 5-9, 1997 FIRST CIRCULAR VIII INTERNATIONAL SYMPOSIUM ON MAGNESIUM Heraklion, Crete, Greece October 5-9, 1997 VIII MAGNESIUM INTERNATIONAL SYMPOSIUM PRE - REGISTRATION FORM Surname_______________________First & Middle names_________________ Title: Prof/Dr/Mrs/Mr Mailing Address____________________________________________________ ___________________________________________________________________ Postal Code____________City________________ Country________________ Tel._______________Fax________________ E-mail______________________ I intend to submit a paper Yes( ) No( ) Topic: ________________ I will be probably accompanied by ____person(s) Book me for ____ nights ___________________________________________________________________ Please complete and return this form, before October 31, 1996, if you want to receive the Second Circular. CORRESPONDENCE ADDRESS VIII MAGNESIUM INTERNATIONAL SYMPOSIUM Prof. Theophilos THEOPHANIDES NATIONAL TECHNICAL UNIVERSITY OF ATHENS CHEMICAL ENGINEERING DEPARTMENT Radiation Chemistry & Biospectroscopy, Zografou Campus Zografou 15780, ATHENS, GREECE Tel: +30-1-772 3133 / +30-1-772 3183, Fax: +30-1-772 3184 e-mail: theophan@central.ntua.gr ------------------------------------------------------------------------ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From busse@chemie.fu-berlin.de Wed Dec 4 08:51:06 1996 Date: Wed, 4 Dec 1996 14:01:09 +0100 (MET) From: Holger Busse To: molecular-dynamics-news@mailbase.ac.uk, spectroscopy-group@mailbase.ac.uk, CHEMISTRY@www.ccl.net Subject: 97.10.10 Hydrogen Transfer: Experiment and Theory Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: QUOTED-PRINTABLE Deutsche Bunsen-Gesellschaft f=FCr Physikalische Chemie International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13.1997 Organizers: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin Announcement This discussion meeting will deal with all experimental and theoretical aspects of hydrogen and proton transfer dynamics in molecules embedded in different phases. The meeting will be held at the Dahlem Campus of the Fachbereich Chemie of the Freie Universit=E4t Berlin. Hotel rooms are avail= abe at a price of 80 DM/night (single room) and 110 DM/night (double room) including breakfast. A moderate registration fee will be taken. Those wishing to contribute papers should submit a brief abstract of about 200 words before April 15, 1997 as a word for windows file, either per email or diskette. Acceptance will be confirmed by 15th May 1997 and will indicate whether the paper is accepted for oral presentation or for poster presentation. The proceedings of the meeting will be published as a special issue of the Berichte der Bunsengesellschaft f=FCr Physikalische Chemie. Fo= r inclusion in these proceedings authors should submit their manuscripts not later than the conference itself. All current information concerning this conference will be announced in the Internet under http://WWW.chemie.fu-berlin.de/~htrans Correspondence should be sent to: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin, Fachbereich Chemie, Takustrasse 3, D-14195 Berlin, Germany, Tel.: +49-30-838-5375, Fax :+49-30-838-5310, EMail: selim@chemie.fu-berlin.de ---------------------------------------------------------------------------= - REGISTRATION FORM FOR ALL PARTICIPANTS INCLUDING INVITED SPEAKERS Please complete and return the following form to: selim@chemie.fu-berlin.de I would like to attend the International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13. 1997 Name: First Name: Title: Affiliation/Address: I am interested in participation at the meeting: Yes I would like to reserve room at the Studenthotel: single room for 1 person/double room for 2 persons, nights from ??? to ??? I would like to receive further circulars: Yes I would like to make a contribution: poster/oral I have been already invited for a talk: title in preliminary programme is correct/not correct Title: Authors: Affiliation: Abstract: ---------------------------------------------------------------------------= - PRELIMINARY SCHEDULE (alphabetical order of speakers) Session A: Coherent vs. Incoherent Hydrogen Dynamics 1. J.Bargon, Bonn, NMR: Ortho- and parahydrogen induced nuclear spin polarization during transition metal catalyzed reactions 2. G.Buntkowsky, Berlin: Spin quantum fynamics of D2 in transition metal complexes 3. B.Chaudret, Toulouse, France: NMR studies of transition metal hydrides 4. J.P.Daudey, Toulouse, France: Ab initio studies of transition metal hydrides 5. J.Eckert, Los Alamos, USA: Inelastic neutron scattering of transition metal hydrides 6. O.Eisenstein, Montpellier, France: Ab initio studies of transition metal hydrides 7. R.R.Ernst/R.Meyer, Z=FCrich, Switzerland: NMR hydrides and carboxylic acids 8. J.M.Lluch, Barcelona, Spain: Quantum phenomena in transition-metal polyhydride and dihydrogem complexes. Session B: Thermally Activated Proton Transfer Across or Through a Barrier 1. J.Elguero, Madrid, Spain: Proton transfer and hydrogen bonding in solid pyrazoles 2. B.Nickel, G=F6ttingen: Anomaly of triplet energy transfer from 2-(2=92-hydroxyphenyl)-benzoxazole and similar compounds exhibiting a dual phosphorescence due to intramolecular proton transfer. 3. A.J.Horsewill, Nottingham, UK: The quantum dynamics of the hydrogen Bond. 4. S.Takeda, Osaka, Japan: Proton dynamics in interacting hydrogen bonds in crystals. 5. H.P.Trommsdorf, Grenoble, France: Proton dynamics in hydrogen bonded crystals: Studies by optical spectroscopy, NMR and neutron scattering. Session C: Proton Transfer in Excited States 1. A.Douhal, Toledo, Spain: The involvement of rotational processes in the intramolecular proton or H-atom transfer cycle 2. T.Els=E4sser, Berlin, Germany: Excited state proton transfer of aromatic molecules in liquids: Femtosecond reaction dynamics, vibrational coherence and energy redistribution. 3. N.Ernsting, Berlin, Germany: ZEKE Spectroscopy of an ESIPT System: The structure of the molecular radical cation and implications for femtosecond spectroscopy. 4. R.Knochenmuss, Z=FCrich, Switzerland: Mechanistic aspects of the naphthol-to-water excited state proton transfer reaction. 5. M.Quack/M.Suhm, Z=FCrich, Switzerland: Spectroscopy and quantum dynamics of proton transfer in hydrogen fluoride complexes and their isotopomers. 6. J.Waluk, Warsaw, Poland: Excited state Proton transfer in organic molecules. Session D: Proton Dynamics and Localization in Strong Hydrogen Bonds 1. I.Alkorta, Madrid, Spain: Ab initio studies of proton transfer in condensed phase 2. G.S.Denisov/N.S.Golubev, St.Petersburg, Russia, NMR, IR, UV studies of coupled low barrier hydrogen bonded systems 3. M.M.Kreevoy, Minneapolis, USA: The Hydrogenic Potential Function in Solid Sodium Hydrogen Bis(4-nitrophenoxide) Dihydrate. 4. Ch.Perrin, San Diego, USA: Symmetries of Hydrogen Bonds in Solution. 5. J.Sauer, Berlin, Germany: Proton transfer in adsorption complexes on acidic zeolite catalysts. Ab Initio Studies. 6. S.Scheiner, Carbondale, USA: Proton transfer in electronically excited states. 7. L.Sobczyk, Wroclaw, Poland: IR, UV and NMR manifestations of proton transfer equilibria in phenols - amine systems. Session E: Proton Transfer in Complex Systems: Liquids, Surfaces, Biomolecules etc. 1. J.Brickmann, Darmstadt, Germany: Proton Migration in Water 2. M.Edgar, Berlin, Germany: Br=F6nstedt centers in surfaces 3. W.Junge, Osnabr=FCck, Germany: Rotatory Catalysis by Proton-Translocating ATP-Synthase 4. R.Hemplemann, Saarbr=FCcken, Germany: Hydrogen Diffusion Mechanism in Proton Conducting Oxides by means of Quasielastic Neutron Scattering. 5. J.T.Hynes, Boulder, USA: proton dynamics in the liquid state 6. J.Klinman, Berkeley, USA: Hydrogen Transfer in Enzyme Reactions 7. K.D.Kreuer, Stuttgart, Germany: Proton transport in oxides and hydrooxides 8. M.Parrinello, Stuttgart, Germany: Ab-initio Simulation of Proton Transfer Processes. 9. R.L.Schowen, Lawrence, USA: The Contribution of Proton Bridges to the Catalytic Power of Enzymes. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-asc-pet@ccl.net Thu Feb 20 20:22:00 EST 1997 From: Date: 20 Feb 97 20:13:21 +0000 Subject: 97.10.15 4th NASA Symposium Large Scale Anal & Design of HPC and Workstns To: jkl@ccl.net Message-Id: Dear HPC Colleague, We would appreciate if you would help us (NASA) with Symposium publicity by posting this Call For Papers and including it in your E-mail or other distribution lists to colleagues solving large-scale applications. As you'll note, Gary Smaby and John Toole will speak on "The future of HPC". Thanks and best wishes, Olaf O. Storaasli 757-864-2927 O.O.Storaasli@larc.nasa.gov +++++++++++ CALL FOR PARTICIPATION +++++++++++ 4th NASA National Symposium on Large-Scale Analysis and Design on High-Performance Computers and Workstations Oct. 15-17, 1997 Hospitality House (special $76 rate) Williamsburg, Virginia +++++++++++ SPONSOR ++++++++++++ NASA Langley Research Center in cooperation with DoE, DoD, Intel, IBM, SGI-Cray, UVA Boeing-Douglas, Caltech-JPL, ODU, Virginia Tech, MSC, EMRC, Algor, ANSYS, CENTRIX, Northrup-Grumman, Lockheed-Martin, Ford, University of Michigan The NASA Symposium offers a unique opportunity for interactions between and among analysts (structures, electromagnetics and other disciplines), and developers of high- performance computers (HPC) and workstations. Gary Smaby, the leading HPC expert (often quoted in the Wall Street Journal), will participate as our banquet speaker. John C. Toole, director of the National HPC Coordination Office in the Executive Office of the President and NASA and Key Industry leaders will deliver a Keynote Talks. +++++++++++ TOPIC AREAS ++++++++++++ We welcome your participation and encourage you to E-mail (plain text or postscript) 2-4 page abstracts and/or 1-page panel discussion proposals by April 15 in the following areas: Development and/or Application of Efficient Algorithms for: - Direct, iterative, (non)linear, sequential/parallel equation solution - Numerical Solution Methods, Problem decomposition, Load balancing - Static, Dynamic, Thermal, Composite Structural Analysis - Electromagnetic, Acoustic and Flow Analysis - Design-Optimization-Sensitivity (Aeroelastic/interdisiplinary) - Efficient processor/memory use, Robustness, Portability & Scalability - software/programming/networking tools for seamless computing - Large-scale applications of all types (Structures, Electromagnetics ....) to Symposium@larc.nasa.gov. Upon acceptance, authors will be asked to submit full papers which will be reviewed and published electronically (NASA Technical Report Server) as well as hardcover proceedings and in a special issue of the International Journal on Advances in Engineering Software Including Computing Systems in Engineering (Elsevier Applied Sciences). The Atanasoff (Cash) Prize will be awarded to the best paper. +++++++++++ PROGRAM COMMITTEE +++++++++++ Jerry Housner (J.M.Housner@larc.nasa.gov) Olaf Storaasli (O.O.Storaasli@larc.nasa.gov) Duc Nguyen (Nguyen@cee.odu.edu) Majdi Baddourah (Majdi@nersc.gov) Mike Puso (Puso@llnl.gov) Tom Cully (Tom.Cully@macsch.com) Kumar Kothawala (malek@emrc.com) Nagarajan (Nararajan@lockheed.com) Sam Schwartz (WSchwartz@ford.com) Jiang Gong (jxgum@umich.edu) Raju Namburu (Namburr@ex1.wes.army.mil) Kumar Bhatia (Kumar.G.Bhatia@boeing.com) Ed Plaskacz(Plaskacz@anl.gov) Charles Rankin (Rankin@trinity.rdd.lmsc.lockheed.com) Ahmed Noor (A.K.Noor@uva.edu) David Scott (DScott@ssd.intel.com) John Nelson (John_Nelson@vnet.ibm.com) Gene Poole (Gene.Poole@cray.com) Al Heirich (Heirich@caltech.edu) Mark Jones (MJones@ut.edu) +++++++++++ FURTHER INFORMATION +++++++++++ Web: http://www.pobox.com/~symposium E-mail: Symposium@larc.nasa.gov [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From roblesj@quijote.ugto.mx Wed Feb 12 22:22:46 1997 Date: Wed, 12 Feb 1997 20:15:31 -0600 (CST) From: Juvencio Robles Subject: 97.11.11 New Trends in Atomic and Molecular Structure Teaching To: chemistry@www.ccl.net Cc: robles juvencio Message-Id: Mime-Version: 1.0 Content-Type: MULTIPART/MIXED; BOUNDARY="0-505711415-855761742:#15333" This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. --0-505711415-855761742:#15333 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Dear all: Since some of you asked for a copy of the symposium preliminary program schedule in plain ascii, I am sending you a backup with: a) program in plain ascii (follows this message) b) program in Microsoft Word 6.0 (file cancprog.doc as attachment) so you can choose whatever is convenient to you. Of course the Word 6.0 version looks much nicer. This contains the preliminary program (timing) for our symposium on "New trends in atomic and molecular structure teaching". Invited speakers will talk for 30 minutes and have 5 more minutes=20 for discussion and questions. . Instructions to prepare abstracts are included in the attached program. Also if you know people that may want to CONTRIBUTE a paper, we may set up a poster session. Abstracts for contributed papers are to be sent directly to the congress secretariat, see instructions in attached program. In that case please email me a copy of=20 your abstract. As of today the specific date for the symposium is still undefined by the Congress secretariat but will certainly be someday between November 11 and 15, 1997 ! As soon as we have this info I will send it to you. I have asked the central ACS organizers to schedule the symposia related to theoretical chemistry in such a way that they do not overlap, so that you can go to all of them if you wish to do that instead of going to the beach ! Do not hesitate to ask me or the Congress Secretariat (a_aguzin@acs.org), any questions about this. Looking forward to see you all at Cancun, Sincerely, Juvencio Robles. **************************************************************** Dr. Juvencio Robles |e-mail: roblesj@quijote.ugto.mx Professor of Chemistry | Facultad de Quimica, | Universidad de Guanajuato, |phone: +(52-473) 26885 Noria Alta s/n | Guanajuato, Gto. 36050 |fax: +(52-473) 24250 MEXICO. | **************************************************************** ***************************************************************************= ******************************** Fifth Chemical Congress of North America. Sociedad Qu=EDmica de M=E9xico, American Chemical Society Canadian Society for Chemistry =20 Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" PRELIMINARY PROGRAM Cancun, MEXICO. (November 11-15, 1997) Organizers: Juvencio Robles (University of Guanajuato) and Weitao Yang (Duk= e University). ***************************************************************************= ******************************** Description and Justification:=20 Visualization of atomic and molecular structures, along with associated str= ucture-reactivity relationships and the microscopic parameters that describ= e them are important topics of modern research, but could be incorporated t= o some extent in both undergra duate and graduate chemistry curricula. Recent developments in theory, hard= ware and molecular modeling software enable students to acquire clearer und= erstanding of relationships between conformation, structure, energetics, an= d many other aspects of modern chemistry education.This symposium attempts to make a bridge between impor= tant recent research developments in this field and potential opportunities= to improve teaching of some difficult subject areas in chemistry. Scope: The scope of this symposium will cover these areas: 1) Computational Chemistry and related software/hardware for atomic and mol= ecular structure education. 2) New theoretical concepts that provide insight in the teaching of this fi= eld. This includes quantum chemistry and Density functional theory related = concepts (such as electronegativities, HSAB principle, hardness, fukui func= tions, action principle), mol ecular electrostatic potentials, etc. 3) Models and analogies useful to teach difficult concepts in this field. ***************************************************************************= ******************************** PRELIMINARY PROGRAM Notes: 1. Symposium takes place in one full day. Date is still undefined. 2. Each speaker =3D 30 min. Talk + 5' discussion. SESSION "A" THEORETICAL CHEMISTRY RESEARCH IN THE TEACHING OF MODERN CHE= MISTRY CHAIRMAN - Robert G. Parr (University of North Carolina- Chapel Hill). 08:30 - 09:05 Lee Bartolotti (North Carolina Supercomputer Center) "Densi= ty-Functional Theory: A tool for researchers and educators".=20 09:05 - 09:40 Alex Tropsha (University of North Carolina -Chapel Hill) "Int= egration of formal training and research in molecular modeling curriculum". 09:40 - 10:15 J.L. G=E1zquez (Univ. Autonoma Metropolitana- Iztapalapa) "Ha= rd and Soft Acids and Bases". ***************************************************************************= ******************************** 30' COFFEE BREAK ***************************************************************************= ******************************** CHAIRMAN Weitao Yang (Duke University). 10:45 - 11:20 Richard Bader (McMaster University) "Relating chemistry to qu= antum mechanics using the electron and current densities and the action pri= nciple". 11:20 - 11:35 Plinio Sosa (Universidad Nacional Autonoma de Mexico) "Atomic= and Molecular structure teaching at the high school level". 11:55 - 12:30 Alberto Vela (Universidad Autonoma Metropolitana -Iztapalapa)= "Symbolic Mathematics in the quantum chemistry classroom: The UAM-I experi= ence". ***************************************************************************= ******************************** (2.5 HR. FOR LUNCH/POSTER SESSION. TO BE DECIDED YET depending on receipt o= f contributed papers, may be scheduled here. See below.): 12:30 - 13:00 5 minute oral poster presentations. 13:00 - 15:00 Poster displays w/lunch ***************************************************************************= ******************************** SESSION "B" COMPUTATIONAL CHEMISTRY AND THE NEW MOLECULAR MODELING CURRICUL= UM=20 CHAIRMAN - Juvencio Robles (University of Guanajuato). 16:00 - 16:35 Aileen Alvarado-Swaisgood (Biosym/ MSI) "Recent successes in= the integration of computational chemistry software into the curriculum of= academic institutions worldwide" 16:35 - 17:10 Gerardo Cisneros (Silicon Graphics, S.A./ Cray Research) "Sym= metry eigenfunction tools for research and training". 17:10 - 17:45 Scott Zimmermann (Brigham Young University) "Molecular modeli= ng in Biochemistry". 17:45 - 18:20 Warren Hehre (Wavefunction, Inc.) "Practical electronic stru= cture methods". ***************************************************************************= ******************************** Contributed Papers: A Lunch/poster session. TO BE DECIDED YET depending on receipt of contribu= ted papers, may be scheduled as noted above. Chemists, chemical scientists = or professionals in related sciences are invited to submit papers for consi= deration and to attend the sym posium. These papers will be presented in oral-poster format which is a 5-m= inute oral presentation followed by a traditional poster display.=20 Abstracts and deadlines: Abstracts are required for ALL papers to be presented at the Congress. The = Congress Abstract Form, which may be obtained from the 5NACC Secretariat (s= ee address below) or at the following internet URL: http://latina.chem.cinv= estav.mx/RLQ/mexico/5ccna.html should be returned in original and two copies. Abstract should be brief, = 150 words maximum. Presenting author must be underlined or italicized, auth= or listed by given name first and then family name.. Title of paper in all = capital letters. Give full mai ling address. Single space typing using black ink. The deadline for receipt of abstracts of contributed papers is April 1, 19= 97. These abstracts (written in English and indicating that the paper shoul= d be presented at the poster session of symposium 544) should be mailed to: 5NACC Secretariat c/o American Chemical Society Meetings Department. 1155 16th Street, N.W. Washington, DC 20036 USA phone: +(01-202) 872- 6286 FAX: +(01-202) 872- 6128 E-Mail: a_aguzin@acs.org Abstracts of invited papers should be sent to the symposium organizer and a= re due by March 15, 1997: Juvencio Robles Facultad de Qu=EDmica University of Guanajuato Noria Alta s/n Guanajuato, GTO 36050 phone: +(52-473)- 26885 FAX : +(52-473)- 24250 E-Mail: roblesj@quijote.ugto.mx (please email your abstract if possible) --0-505711415-855761742:#15333 Content-Type: APPLICATION/OCTET-STREAM; NAME="cancprog.doc" Content-Transfer-Encoding: BASE64 Content-ID: Content-Description: 0M8R4KGxGuEAAAAAAAAAAAAAAAAAAAAAPgADAP7/CQAGAAAAAAAAAAAAAAAB AAAAGAAAAAAAAAAAEAAAGQAAAAEAAAD+////AAAAABcAAAD///////////// //////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////// 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[][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jrg@chem.duke.edu Tue Jul 23 10:25:00 EDT 1996 Date: Tue, 23 Jul 1996 10:23:31 -0400 (EDT) From: Juvencio Robles To: "'Computational Chemistry'" Subject: 97.11.15 final program for CANCUN 97 symposium on Comp chem --> education Dear CCL'ers Here is the final program and description of the Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" which is to be held during the Fifth Chemical Congress of North America We hope many of you would be interested to attend and to send contributions. > ************************************** > > Fifth Chemical Congress of North America. > > Cancun, MEXICO. (November 11-15, 1997) > > Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" > > Organizers: Juvencio Robles (University of Guanajuato) and Weitao > Yang (Duke University). > > ************************************** > > Description and Justification: > > Visualization of atomic and molecular structures, along with > associated structure-reactivity relationships and the microscopic para- > meters that describe them are important topics of modern research, but > could be incorporated to some extent in both undergraduate and graduate > chemistry curricula. Recent developments in theory, hardware and > molecular modelling software enable students to acquire clearer understan- > ding of relationships between conformation, structure, energetics, and > many other aspects of modern chemistry education. > This symposium attempts to make a bridge between important recent > research developments in this field and potential opportunities to > improve teaching of some difficult subject areas in chemistry. > > SCOPE: > > The scope of this symposium will cover these areas: > > 1) Computational Chemistry and related software/hardware for atomic > and molecular structure education. > > 2) New theoretical concepts that provide insight in the teaching of > this field. This includes quantum chemistry and Density functional theory > related concepts (such as electronegativities, HSAB principle, hardness, > fukui functions, action principle), molecular electrostatic > potentials, etc. > > 3) Models and analogies useful to teach difficult concepts in this field. > > > CONFIRMED SPEAKERS AND THEIR TENTATIVE TOPICS > > The following speakers, from the three countries, have accepted our > invitation to participate at this symposium > > > USA: > > 1) Scott Zimmermann (Brigham Young University) "Molecular modelling in > Biochemistry". > > 2) Alex Tropsha (UNC-Chapel Hill) "Integration of formal training and > research in molecular modelling curriculum". > > 3) Warren Hehre (Wavefunction, Inc.) "Practical electronic structure > methods". > > 4) Chengteh Lee (Cray Research) "Molecular design of water structure". > > 5) Aileen Alvarado-Swaisgood (Biosym/MSI) "Recent successes in the > integration of computational chemistry software into the curriculum > of academic institutions worldwide". 6) Lee Bartolotti (North Carolina Super Computing Center) "Density-Functional Theory: A Tool for Researchers and Educators." > MEXICO: > 7) J.L. Gazquez (Univ. Autonoma Metropolitana) "Hard and Soft Acids > and Bases". > > 8) Alberto Vela (Univ. Autonoma Metropolitana) "Symbolic Mathematics in > the quantum chemistry classroom: The UAM-I experience". > > 9) Plinio Sosa (Univ. Nac. Autonoma de Mexico) "Atomic and Molecular > structure teaching at the high school level". > > 10) Gerardo Cisneros (Cray Research de Mexico) "Symmetry eigenfunction > tools for research and training". > > > CANADA: > > 11) Richard Bader (McMaster University) "Relating chemistry to > quantum mechanics using the electron and current densities and the > action principle". > > ******************************************* > > Sessions chairmen: > > 1) Robert G. Parr (University of North Carolina -Chapel Hill) > 2) Weitao Yang (Duke Uiversity) > 3) Juvencio Robles (University of Guanajuato). > Temporary address until July 31,1996: ---------------------------------------------------------------- Juvencio Robles TEL: (919)660-1529 Visiting Professor FAX: (919)660-1605 Department of Chemistry EMAIL: jrg@chem.duke.edu Duke University Box 90346 Durham, North Carolina 27708-0346 USA ---------------------------------------------------------------- Permanent address: **************************************************************** Dr. Juvencio Robles |e-mail: roblesj@quijote.ugto.mx Profesor de Quimica | Facultad de Quimica, | Universidad de Guanajuato, |phone: +(52-473) 26885 Noria Alta s/n | Guanajuato, Gto. 36050 |fax: +(52-473) 24250 MEXICO. | **************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Dec 16 06:34:00 EST 1996 From: burt@sandwich.pfizer.com (Catherine Burt) Message-Id: <199612161028.KAA04131@siris13.sandwich.pfizer.com> Subject: 97.12.xx Meeting on Combinatorial Chemistry (provisional) To: chemistry@www.ccl.net Date: Mon, 16 Dec 1996 10:28:40 +0000 (GMT) Meeting on Combinatorial Chemistry (provisional) December 1997 Location to be announced Contact:Dr. Mike Hann. Glaxo Wellcome R&D, Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY Telephone:+44 1438 745745 Fax: +44 1438 764918 Email:mmh1203@ggr.co.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Oct 11 02:35:00 EDT 1996 Date: Thu, 10 Oct 1996 18:24:59 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9610102324.AA01028@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: 98.01.05 XII Int. Conf. Comp. in Chem. Res. and Educ. ICCCRE XII First Announcement (MARK YOUR CALENDARS) ******** JANUARY 1998 *********** The Twelfth International Conference on Computers in Chemical Research and Education (ICCCRE XII) will be held at the University of Poona in Pune, India, in the week of 5-10 January 1998. Pune is one of the premier centers of learning in India, located about 100 miles south of Mumbai (Bombay). The purpose of the ICCCRE to present a sweeping and state-of-the-art description and critical examination of the applications of computers in chemistry presented by outstanding experts drawn from all over the world. The program will be organized such that all interested parties can experience a broad range of topics. There will be ample opportunities for small group and one-on-one discussions. In particular, it is our endeavour that the program will especially cater to the needs of junior faculty, researchers, and students who are just statring out in the field. In addition, those based in other disciplines, whose work overlaps with computers applied in chemistry, will be exposed to authoritative treatments of computers in chemistry and related disciplines. Tentatively, the technical program will focus on the following topics : (1) Computers in Chemical Education (2) Electronic Journals, Publishing and Conferencing (3) Artificial Intelligence, Chemometrics, Neural Networks and their Chemical Application. (4) Molecular Modeling, Quantitative Structure-Activity Relationship(QSAR). (5) Semi-Empirical and ab initio Quantum Chemistry, Density Functional Methods. (6) New Algorithms and Techniques in Computational Chemistry Under consideration is the possibility of pre-conference sharing of invited/contributed papers via electronic conferencing (a new feature of the ICCCRE). Given the rich and varied history and cultural attractions of India, the organizers hope to arrange pre-and/or post-conference excursions of varying duration. Programmatic suggestions and nominations for speakers are encouraged and are indeed very welcome. Please send your comments and/or let us know whether you would like to have your name and address added to the distribution list for further information via nay of the following channels : (1) Official Mailing Address : ICCCRE XII c/o Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune - 411 007. INDIA e-mail : gadre@unipune.ernet.in phone : 91-212-351728 (2) World Wide Web Site (with form facility) http :// stu.Beloit. edu/chemistry/ICCCRE (3) Facilitators working with Professor S.R. Gadre : Professor Peter Lykos Professor Rama Viswanathan Illinois Inst. of Tech Beloit College Chicago, IL 60616. U.S.A. Beloit, WI 53511. U.S.A. 1-312-567 3430 1-608-363-2273 lykos@charlie.cns.iit.edu ramav@beloit.edu PLEASE HELP US TO PUBLICIZE ICCCRE XII BY FORWARDING AND/OR POSTING THIS ANNOUNCEMENT ON BULLETIN BOARDS, L-SERVS, WWW SITES. NEWSLETTERS, SOCIETY PUBLICATIONS AND CALENDARS AND YOUR OWN DISTRIBUTION LISTS. THANK YOU FOR YOUR INTEREST, HELP, AND COOPERATION. Professor Shridhar R. Gadre Department of Chemistry University of Pune Pune, INDIA. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: George R Famini To: chemistry@ccl.net cc: grfamini@cbdcom.apgea.army.mil Subject: 98.03.29 ACS Dallas American Chemical Society Computers in Chemistry Division Dallas Meeting, March 29 - April 2, 1998 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1997 to respective session or symposium chairperson. Computational Reaction Mechanisms - Dr. Timothy Clark, Chemie-Centrum des Institus fur Organische Chemie, Friedrich-Alesander-UniversitaetErlhangen- Nuernberg, Naegelsbachstrasse 25, D-91052 Erlangen, GERMANY; phone: +49-9131-852948; fax: +49-9131- 856565; email: clark@organik.uni-erlangen.de. Compuational Chemisty on Organophosphorus Compounds - Dr. William E. White, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-3058; Fax: (410)671-1912; email: wewhite@apgea.army.mil. QSAR and Related Techniques - Dr. Curt Breneman,Department of Chemistry, Rensellaer Polytechnic University, Cogswell Lab, 110 8th St, Troy, NY, phone: (518)276-2678; fax: )518)276-4045; email: brenec@rpi.edu. Activity Prediction and Database Searching: A Synergistic Approach - Dr. Ajay Shah, Biosym Corporation, 9685, Scranton Road, San Diego, CA 92121- 3752 ; fax: (619) 458-0136; email: avs@biosym.com. Computational Methods in Catalysis - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN 55455; phone: (612)624- 7555; fax: (612)624-9390; email: mf12101@sc.msc.edu Diverse Perspectives in Chemical Diversity - Dr. Robert Pearlman, College of Pharmacy, University of Texas, Austin, Texas 78712, voice: 512-471-3383, FAX: 512-471-7474, email: pearlman@vax.phr.utexas.edu. Three Dimensional Descriptors - Dr. James Devillers, Centre de Traitement de lInformation Sciengifique, 21 rue de la Banniere, 69003 Lyon, FRANCE, phone: 33-78-62- 84-99, fax: 33-78-62-99-12. Linear Scaling Quantum Mechnical Methods - Dr. Kenneth M. Merz Jr., Associate Professor of Chemistry, 152 Davey Laboratory, Department of Chemistry, The Pennsylvania State University, University Park, Pennsylvania 16802: Phone: (814) 865-3623; Fax: (814) 863-8403 Email: merz@retina.chem.psu.edu Laboratory Automation and Instrumentation - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522- 3913; email: kdr1@sumhcc1.hcc.com. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671- 2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Sep 23 08:49:00 EDT 1996 Date: Mon, 23 Sep 96 7:52:14 EDT From: George R Famini To: chemistry@ccl.net cc: grfamini@cbdcom.apgea.army.mil Subject: 98.08.23 ACS Boston American Chemical Society Computers in Chemistry Division Boston Meeting, 23-27 August, 1998 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1998 to respective session or symposium chairpersons. 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. Computational Chemistry and Transition Metals - Dr. Michelle Francl, Department of Chemistry, Bryn Mawr University. Computational Chemistry and the Classroom - Dr. Jeffry D. Madura, Department of Chemistry, University of South Alabama, Mobile, AL 36688; Phone: (334) 460-7430; FAX: (334) 460-7359; e-mail: jmadura@jaguar1.usouthal.edu Molecular Mechanics Parameters and Parameterization - Dr. Thomas Halgren, Merck and Co. Molecular Simulations with Extended Lagrangians - Dr. Joel S. Bader,CuraGen Corp., 322 E. Main St.,Branford, CT 06405,voice: (203)481- 104x236; fax: (203)481-1106;email: jsbader@curagen.com; Dr. Steven Rick, National Cancer Institute, Bldg 430, Frederick, MD. 21702-1201, voice: (301) 846-5549; fax: (301) 846-5762; email: rick@ncifcrf.gov. Combinatorial Chemistry - Dr. David Spellmeyer, Chiron Corporation, Emeryville, CA 94608; voice: (510)601-3313; fax: (510)601-3360; email: davids@chiremv.chiron.co Building the Bridge Between Computational Chemistry and Process Modeling - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.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)671-5373; email: grfamini@apgea.army.mil.