From Smb@Smb.Chem.Niu.Edu Thu Jul 11 12:03:00 EDT 1996 Date: Thu, 11 Jul 96 07:41:48 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9607111241.AA21645@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: 96.11.XX 3rd Electronic Comp. Chem. Conf. (ECCC-3) The Third Electronic Computational Chemistry Conference (ECC-3) will be held during the month of November 1996. As before, ECCC-3 will be a fully electronic conference devoted to all aspects of computational chemitry. Papers, posters and discussions will be handled entirely using the world-wide web. We invite all computational chemists to participate - one of the main advantages of e-conferencing is the ability to easily adapt the conference to one's busy schedule! As before, there is no registration fee for ECCC-3. Dates of Interest ----------------- September 30, 1996- Deadline for submission of abstracts October 4, 1996 - Registration begins October 25, 1996 - Final papers due November 1, 1996 - Conference begins November 30, 1996 - Conference ends Complete details of the conference are available at http://hackberry.chem.niu.edu/ECCC3 Questions and comments can be sent to any of the organizers: Steven Bachrach smb@smb.chem.niu.edu Stepehen Gray gray@tcg.anl.gov Henry Rzepa h.rzepa@ic.ac.uk Harold Schranz Harold.Schranz@anu.edu.au Herbert Homeier herbert.homeier@chemie.uni-regensburg.de Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed May 1 13:59:00 EDT 1996 Message-Id: <1.5.4.32.19960501171423.0067e16c@whale.st.usm.edu> Date: Wed, 01 May 1996 12:14:23 -0500 To: chemistry@www.ccl.net From: Mike Stewart Subject: 96.11.01 5th Conf. on Current Trends in Comp. Chem. Sender: Computational Chemistry List Dear Colleague: We are pleased to announce the 5th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. This symposium, organized by Jackson State University, will cover all areas of Computational Chemistry, as well as Quantum Chemistry. The local host of the conference is US Army Corps of Engineers Waterways Experiments Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west of Jackson), Mississippi, on November 1 & 2, 1996. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday, covering applications as well as theory. In addition, a banquet is scheduled on Friday night and a reception and dinner on Saturday evening. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in a special issue of the Journal of Molecular Structure (THEOCHEM). Manuscripts for inclusion in the special issue should be submitted in triplicate upon arrival at the registration desk. The submitted papers will follow the journal's standard refereeing procedure. Following this letter are the conference schedule and a registration form. The deadline for registration and abstract submission is September 30, 1996. Sincerely, Jerzy Leszczynski Chairman of the Organizing Committee Jackson State University Dept of Chemistry 1400 JR Lynch St. Jackson, MS 39217 Phone: (601) 973-3482 Fax: (601) 973-3674 E-Mail: jerzy2@iris5.jsums.edu PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. FRIDAY, NOVEMBER 1, 1996 Registration 8:00AM - 12:00N 2:00PM - 4:00PM Continental Breakfast 8:00AM - 9:00AM Opening Ceremony 9:00AM - 9:30AM MORNING SESSION 9:30AM - 12:50PM Session Chair: Mike Zerner, University of Florida Harold Scheraga, Cornell University "Global Optimization in Computations of Protein Folding" Pavel Hobza, Czech Academy of Sciences "Structure and Properties of DNA Base Pairs: A Theoretical Study" Coffee Break 11:00AM - 11:20AM Nils Y. Ohrn, University of Florida "The Wavefunction Phase Space: An Approach to the Dynamics of Molecular Systems" Josef Paldus, University of Waterloo "Unitary Group-based Coupled-cluster Approach to Open Shells: Basic Ideas and Recent Developments" Lunch Break 12:50PM - 2:00PM AFTERNOON SESSION 2:00PM - 3:30PM Session Chair: Donald Truhlar, University of Minnesota Dennis Salahub, Universite de Montreal "Improving and Applying Density Functional Theory for More and More Complex Systems and Processes" Gustavo E. Scuseria, Rice University "Achieving Linear Scaling in Density Functional Calculations of Large Molecular Systems" Coffee Break 3:30PM - 4:00PM Tour of the WES Facilities 4:00PM - 5:30PM FIRST POSTER SESSION 6:00PM - 7:15PM Cocktails 7:30PM - 8:30PM BANQUET 8:30PM - 10:30PM Speaker: Dr. Richard Chait, Director of Army Research & Laboratory Management SATURDAY, NOVEMBER 2, 1996 Continental Breakfast 8:00AM - 9:00AM Registration 8:30AM - 11:00AM MORNING SESSION 9:00AM - 12:30PM Session Chair: Svein Larsson, Chalmers University of Technology and University of Goteborg Jean-Louis Rivail, Universite Henri Poincare Title TBA Joseph S. Francisco, Purdue University "Unraveling the Chemistry of the Atmosphere: New Roles for Computational Chemistry" Coffee Break 10:30AM - 11:00AM John Stanton, University of Texas at Austin "Overview of the Equation-of-motion Coupled-cluster Methods" Suehiro Iwata, Institute of Molecular Science, Okazaki Spectroscopies, Reactions and Dynamics of Molecular Clusters Lunch Break 12:30PM - 2:00PM AFTERNOON SESSION 2:00PM - 4:15PM Neil Ostlund, Hypercube Inc. "A Chemist's Developer's Kit: Building Computational Chemistry Software Without Reinventing the Wheel" Michael L. McKee, Auburn University "Computational Studies of Boranes and Carboranes" Peter Schwerdtfeger, University of Auckland Superheavy Elements - A Challenge for Different Relativistic Methods Coffee Break 4:15PM - 4:45PM SECOND POSTER SESSION 4:45PM - 6:00PM Dinner/Reception 6:30PM - 10:00PM Updated information on conference activities and the subjects of the invited speakers' talks will be available on the World Wide Web at http://tiger.jsums.edu/~mikes/compconf.html Registration form: 5th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 1 & 2, 1996, Jackson, Mississippi 1. NAME:___________________________________________________________ MAILING ADDRESS:________________________________________________ TELEPHONE:____________ FAX:___________ E-MAIL:__________________ 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 30, 1996 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE:__________________________________________________________ AUTHORS:________________________________________________________ 3. Conference materials, Banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, coffee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before September 30, 1996: $150.00 $_______ Registration fee thereafter $200.00 $_______ Registration fee at student discount $ 75.00 $_______ 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room, call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, MS 39180. Phone:(601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1996. I do___ do not___ plan to stay at the conference hotel. I do___ do not___ plan submit a paper to the special issue of THEOCHEM. _____________________ signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Oct 30 16:20:00 EST 1996 Date: Wed, 30 Oct 1996 15:07:14 -0500 From: "Weintraub, Herschel [PRI]" Subject: 96.11.04 Mid-Atlantic Pharmacology Meeting on MOLECULAR MODELING To: "'CCL'" FOR PHILADELPHIA AREA, NEW JERSEY, NYC, and DELAWARE Comp Chemists There will be a molecular modeling symposium on Monday, Nov 4, sponsored by the Mid-Atlantic Pharmacology Society (MAPS), and hosted by RW Johnson PRI in Raritan NJ. The meeting will be held in the RWJ-PRI auditorium; lunch is included. Speakers include David Nichols (Purdue), Garland Marshall, Alex Tropsha, Charles Brooks, and Gerry Maggiora (Upjohn). MAPS has sent out announcements in the region, but primarily to biologists and pharmacologists. Please e-mail your fax number, and I'll get a copy of the announcement out to you. The cost is $60 for non-MAPS members, cheaper for members and students. Lunch is included. Looking forward to seeing you and your colleagues. -Herschel Weintraub (908) 704-5835 (908) 725-4264 Fax weintraubh@prius.jnj.com Please respond no later than 9am Friday, so that we can get a correct lunch count. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From huang@mazda.wavefun.com Wed Apr 10 21:37:00 EDT 1996 From: "Wayne Huang" Message-Id: <9604101723.ZM8150@mazda.wavefun.com> Date: Wed, 10 Apr 1996 17:23:47 -0700 Reply-To: huang@wavefun.com To: CHEMISTRY@www.ccl.net, sparlist@mazda.wavefun.com Subject: 96.11.06 Computational Chemistry Workshops Hello all, Workshop time again! We are continuing to offer three-day intensive Computational Chemistry Workshops to our chemistry community. Due to the popular demand on June workshop, I have scheduled a second workshop in June (June 26-28), in addition to the one in June 12-14. Drop me a line at workshop@wavefun.com for a complete brochure. Meanwhile, happy computing! --Wayne Attachment is the information on the workshop and course materials. The complete brochure can be sent via fax/mail upon request. ====================================================================== ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 _/ _/ June Workshop (2): June 26-28, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ccl@www.ccl.net Wed Oct 23 16:31:39 1996 Message-ID: Date: Wed, 23 Oct 1996 16:19:11 -0400 (EDT) From: Marcela Madrid To: chemistry@ccl.net Subject: 96.11.11 Message Passing and Distributed Computing Workshop MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP November 11-14, 1996 Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 ----------------------------------------------------------------------------- The Pittsburgh Supercomputing Center invites you to apply for our Message Passing and Distributed Computing Workshop to be held November 11-14, 1996. The purpose of this workshop is to familiarize researchers and programmers with the use of message passing to run parallel code on a cluster of homogeneous or heterogeneous machines. The goal is for a new user to successfully develop basic codes using message passing. There will be extensive talks and hands-on exercises on the Message Passing Interface (MPI). Participants must have prior experience with Fortran or C and with the UNIX operating system. Admission is free to the academic community. Interested corporate and government applicants should contact the PSC corporate liaison at (412) 268-4960 for information on attendance fees. Housing and travel are the responsibility of participants, but we will assist you in making reservations. Group rates on hotel accommodations are available on a first-come, first-served basis. To register, please complete and return the application form below by October 31, 1996 to: Workshop Application Committee ATTN: Dr. Marcela Madrid Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 You may also e-mail the form below to workshop@psc.edu or fax it to (412-268-5832). More information about PSC's educational and training efforts can be found at: http://www.psc.edu/general/education/education.html ***************************************************************************** MESSAGE PASSING AND DISTRIBUTED COMPUTING WORKSHOP Nov. 11-14, 1996 APPLICATION FORM Name:________________________________________________________________________ Department:__________________________________________________________________ Univ/Ind/Gov Affiliation:_______________________________________________________ Address:_____________________________________________________________________ _____________________________________________________________________________ Telephone:___________________________________________________________________ Electronic Mail Address:________________________________________________________ Social Security Number:__________________________ Citizenship:__________________ Are you a PSC User?____________________ If yes, username:_______________________ Academic Standing:_____________ F - Faculty UG - Undergraduate I - Industrial PD - Postdoctorate UR - University Research Staff GV - Government GS - Graduate Student UN - Univerisity Non-Research Staff O - Other: Would you like assistance with arranging hotel accommodations?__________________ Briefly describe your computing background (scalar, vector, parallel, platforms, languages) and research interests. _____________________________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From montero@coch01.chm.tu-dresden.de Thu Apr 6 12:37:09 1995 From: montero@coch01.chm.tu-dresden.de (Luis Montero) Message-Id: <9504061734.AA10974@coch01.chm.tu-dresden.de> Subject: 96.11.27 Conference on Chemistry (Santiago de Cuba) To: jkl@ccl.net Date: Thu, 6 Apr 1995 18:34:36 +0100 (NFT) Cc: montero@coch01.chm.tu-dresden.de (Luis Montero) The Cuban Chemical Society and the Universidad de Oriente, in Santiago de Cuba, invites to the 15th. CONFERENCE ON CHEMISTRY to be held in Santiago de Cuba, November 27 to 29, 1996. The languages of the meeting are Spanish and English. The goals are to expose and discuss scientific research results in the most general fields of Chemistry practiced in Cuba. This triennial Conference is considered as the national congress of Cuban chemists, usually having certain participation of guests from abroad. Some important personalities in the field of Computational an Theoretical Chemistry have stated their interest to attend the meeting and lecture there, as Russel Boyd and Roald Hoffmann, and some others are answering by the time. All those interested to receive more information can address their inquires to: Organizing Comitee 15th. Conference on Chemistry Universidad de Oriente Santiago de Cuba 90500, Cuba e-mail: xvconf@cnm.ispjam.cu fax: (53 226) 32 689 phone: (53 226) 32 263 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Sep 18 19:14:00 EDT 1996 Message-Id: From: gaussian.com!moses@lorentzian.com (David Moses) Subject: 96.12.03 Gaussian Workshop (Belgium) To: CHEMISTRY@www.ccl.net Date: Wed, 18 Sep 1996 16:08:06 -0400 (EDT) ** Gaussian Workshop in Liege, Belgium, December 3-6 ** Gaussian, Inc. will be holding a workshop at Universite de Liege, Belgium December 3-6 of this year. This workshop will be cosponsored by Digital Equipment Corporation. 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. Mike Frisch and Dr. Doug Fox (Gaussian, Inc.), Dr. Mike Robb (King's College London), and Dr. George Petersson (Wesleyan University). 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 * Thermochemistry via Model Chemistries * 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 a DEC workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participant 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 $250. For further details and application procedures, contact the workshop coordinator at Gaussian, Inc. at the phone, fax number or e-mail address given below. Best Regards, David *------------------------*------------------------*-----------------------* | 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 mmh1203@ggr.co.uk Tue Nov 19 05:43:00 EST 1996 From: Dr M M Hann To: jkl@ccl.net Subject: 96.12.06 MolGraph & ModelSoc: Future Vision (London UK) Date: 19 Nov 96 11:28:00 BST I N T E R O F F I C E M E M O R A N D U M Created: Sent: From: Mike Hann HANN MM@A1@UKA Dept: Biomolecular Structure Tel No: 01438-763392 TO: Remote Addressee ( chemistry@www.ccl.net@relay ) Subject: Notice of meeting of interest to CCL subscribers The Molecular Graphics and Modelling Society Presents 'Future Visions' Date: 6th December 1996 Venue: Birkbeck College, London, UK Registration and costs: see end of document A one day conference featuring top computational chemistry hardware/software vendors, discussing their latest concepts and ideas for computer-aided drug design. Participating Companies: Chemical Design Molecular Design Molecular Simulations Oxford Molecular Schrodinger Silicon Graphics Sun Microsystems Tripos The meeting includes talks given by all the above vendors, a round table discussion where you can put your questions to the assembled experts, plus a chance to see demos of some of the latest hardware and software developments. Programme: 9:00-9:45 Registration and Coffee 9:45-10:15 Silicon Graphics 10:15-10:45 Sun MicroSystems 10:45-11:15 Chemical Deisgn 11:15-11:45 Coffee and Demos 11:45-12:15 Molecular Simulations 12:15-12:45 Tripos 12:45-1:15 Oxford Molecular 1:15:2:15 Lunch and Demos 2:15-2:45 Schrodinger 2:45:3:15 Molecular Design 3:15-4:15 Round Table Discussion 4:15 Close Price 20 pounds Members, L30 Non-members, L10 Students *************************************************************************** IF YOU INTEND TO ATTEND THIS MEETING PLEASE REGISTER IN ADVANCE BY MAILING MIKE HANN (mmh1203@ggr.co.uk). YOU WILL BE ABLE TO PAY AT THE MEETING BUT WE MUST HAVE PRIOR NOTICE OF REGISTRATION *************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Fri Jun 28 02:54:00 EDT 1996 To: chemistry@ccl.net Subject: 96.12.06 Conference: medicinal chemistry/pharmacology, Dec 96, Melbourne From: "David A. Winkler" To: PEOPLE ROYAL AUSTRALIAN CHEMICAL INSTITUTE MEDICINAL & AGRICULTURAL DIVISION 13TH NATIONAL CONFERENCE "UP AND COMING RESEARCH IN AUSTRALIA" 8-11 DECEMBER, 1996, Monash University, Clayton 3168, Victoria, Australia The conference will cover all aspects of medicinal and agricultural chemistry with a focus on: o students and new researchers o emerging research areas in medicinal and agricultural chemistry o the interaction between medicinal chemists, pharmacologists and industry. Papers are invited for both lecture and poster sessions. The meeting will be held in conjunction with the ASCEPT and APPS pharmacology conferences and approximately 800 participants are anticipated. There will be a joint social mixer and workshop on the initiation of research/industry interactions on sunday evening. Monday morning will feature a joint session on mass screening and combinatorial chemistry, followed in the evening by a joint poster session and wine tasting. Invited Speakers Include: Preliminary Session Topics Include: o Dr George Fleet - glycochemistry, o agrochemistry herbicides,tuberculosis o glycobiology and glycochemistry (Oxford University, UK) o toxins o Dr David Manallack - metalloproteins, o anti-infectives neural networks (Chiroscience, UK) o enzyme inhibitors o Dr Lia Addadi - biomineralization o QSAR methods (Weizman Institute, Israel) o automated methods of o Dr Shiela Unkles - fungal enzymes synthesis and screening (Monash University, Aus) o DNA and drugs o Dr Ron Quinn - mass screening o medicinal chemistry teaching (Griffith University, Aus) o Dr John Bremner - medicinal chemistry teaching (Uni. of Wollongong, Aus) Social Events: o Dr Mohan Venkataraman - DNA drugs o mixer sunday evening (ISIS Pharmaceuticals, USA) o wine tasting and mixer after o Dr Paul Rowland - drug poster session monday evening development (Medeval Ltd., UK) o conference dinner at Kenloch o Dr Damon Ridley - chemical restaurant in the Dandenong Ranges databases (Uni. of Sydney, Aus) (dinner cost for accompanying person $60) o Prof Colin Masters - prions, Alzheimers disease (Uni.of Melbourne, Aus) o Dr Bill Denny - cancer research (Auckland University, NZ) Deadlines: Student Scholarships: o Abstract 30th Sept., 1996 10 scholarships of $250 will be o Registration 8th Nov., 1996 available to interstate students presenting either a talk or poster Registration Costs: On or before 8th Nov After 8th Nov RACI Member AU$300 $400 non-RACI Member $375 $475 Reciprocal Society Member $300 $400 RACI Student $100 $200 non-RACI Student $140 $240 NOTE: All social mixers,the conference dinner, workshop, morning & afternoon teas and boxed lunches are included in the registration cost To receive the conference circular and registration form contact: o the conference organiser Dr Mick Gould, Conference Associates Pty Ltd, 13 Jeffrey St, Mt Waverly, Victoria, Australia 3149 Ph: (03) 9887-8003 Fax: (03) 9887-8773 email: ca@ozemail.com.au o Dr. Margaret Wong, Department of Applied Chemistry,Swinburne University of Technology, Hawthorn,Victoria, Australia 3122 Ph: (03) 9214-8542 Fax: (03) 9819-0834 email: marg@chem1.chem.swin.edu.au o Web page http://www.chem.swin.edu.au/ma/mconf.html (registration forms will be available from the web site at a later date) Tracy Nero, PhD Clinical Pharmacology and Therapeutics Unit, Dept. of Medicine, The University of Melbourne, Austin Campus, Austin and Repatriation Medical Centre, Heidelberg, 3084, Victoria, Australia tracy@austin.unimelb.edu.au Ph. 61 3 94965052 Fax 61 3 94593510 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From raperez@valdivia.uca.uach.cl Tue Aug 27 08:20:14 1996 Date: Tue, 27 Aug 1996 08:06:38 -0400 (EDT) From: "Dr. Ramiro Arratia Perez" Subject: 96.12.09 II Workshop Computational Chemistry, CHILE To: chemistry@www.ccl.net Dear Netters, The II Workshop on Computational Chemistry and Molecular Spectroscopy will be held in the city of Valdivia (800 km south santiago) on December 9-11, 1996. Valdivia is located in the Lakes Region of Chile (about 7 lakes) and it is surrounded by 4 rivers. The average temperature in december is about 21 C. There are very high and beautiful vulcanos (Villarrica and Osorno) nearby. The Workshop will be related to all aspects of computational chemistry and molecular spectroscopy with special attention to new methodologies applied to a variety of interesting fields. Costs: Faculties and Researches $ 70.000 (US$ 175) Students $ 30.000 (Us$ 75) Contributions (one standard page) should be received by October 30,1996 For more information (scientific and touristic) please contact: Ramiro Arratia Perez Instituto de Quimica Universidad Austral de Chile Valdivia Chile FAX (56)63-221599/221294 Phones: Off. (56)63-221902 e-mail: raperez@valdivia.uca.uach.cl Scientific Committee: - Ramiro Arratia-Perez (U. Austral, Organizer) - Renato Contreras Ramos (U. de Chile) - Patricio Fuentealba Rozas (U. de Chile) - Juan Sebastian Gomez-Jeria (U. de Chile) - Ricardo Letelier Dominguez (U. de Chile) - Alejandro Toro-Labbe (U. de Chile) - Boris Weiss-Lopez (U. de Chile) TOPICS - Non-relativistic Density Functional Theory (Atomic, molecular, solvent effects) - Relativistic Density Functional Theory (clusters and solid state) - Neural networks - Molecular Dynamics - NMR, ESR and IR-Raman spectroscopy (Theory and applications) - Molecular Pharmacology - Crystal and Ligand Field theory (Applications to roto-vibrational effects) - Non-relativistic ab initio and semiempirical calculations Languages: Spanish and English Showrooms: MERCK-Chile, Silicon Graphics-Chile, John Wiley & Sons Fees: US $ 175 (Academics) US $ 75 (Students) For more information, please contact: Ramiro Arratia-Perez raperez@valdivia.uca.uach.cl Ramiro Arratia-Perez, Ph.D. Instituto de Quimica Universidad Austral de Chile Casilla 567, Valdivia, CHILE Phone: (5663)-221902 Fax: (5663)-221294 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From KUS%SUEARN2.BITNET@mps.ohio-state.edu Sun Nov 10 14:52:00 EST 1996 From: Date: Sun, 10 Nov 1996 22:48 +0000 (MSK) Subject: 96.12.17 Int. Symp. CACR96 in Russia To: CHEMISTRY@www.ccl.net Message-id: <01IBONR371MQ8WYZAA@MPS.OHIO-STATE.EDU> First Announcement COMPUTER ASSISTANCE TO CHEMICAL RESEARCH International Symposium, organized by Computer Assistance to Chemical Research Center of Russian Academy of Sciences, Silicon Graphics,Inc. and Russian Foundation for Basic Research Moscow, Russia, December 17-18, 1996 The Organizing Committee is pleased to inform you that the symposium "Computer Assistance to Chemical Researches" will be held on December 17-18 in Moscow, Russia. The aim of the conference is to present a state- of-the-art description and critical examination of all aspect of the applications of computers in chemistry. You are cordially invited to participate in the Conference and submit papers. 1. PREFACE Molecular modeling and simulation techniques play an important role in development of affordable chemicals and materials with novel or enhanced performance characteristics by helping to provide a more focused, molecular-level understanding of chemical products and processes, which in turn can help to guide future experimental work. In correlation with the exponential growth of computer power availability, molecular modeling methods impose themselves nowadays as unique tools in all areas of chemical and physico-chemical research. These methods encompass computational quantum chemistry as well as force field-based molecular dynamics and Monte Carlo simulations of statistical ensembles. The purpose of the symposium is to gather academic scientists and representatives from industrial research and educational institutions, in order to review the state of the art in the computational methodologies in all aspects of chemistry and chemical engineering and to identify promising opportunities as well as present limitations. Emphasis will be made on the problems that arise when the studied systems are large or when chemically accurate calculations are desired, and when attempts are made to include in the calculations most of the effects (solvent, electric fields, etc.) that surround a molecule or system in a real situation, molecular visualization and interactions, database searching and management, and specialized applications. The presentations by experts from Silicon Graphics - the world leader in development scientific hardware and software for chemistry - which will be devoted to computational chemistry, bioinformatic, databases, molecular graphics, collaborative environments, etc., will stimulate understanding of current and future trends in methods and technologies in chemistry. We hope that this event will offer an opportunity for a critical review of the most recent advances in quantum chemistry and modeling methodologies as well as help to provide orientation in the search for guidelines and future trends in the field. 2. SCIENTIFIC PROGRAM The main topic of the conference are (1) Computer Aided Chemical Education (2) Information Resources for Chemists (3) Visualization of Chemical Information (4) Molecular Modeling (5) Semi-Empirical and ab initio Quantum Chemistry, Density Functional Methods. (6) New Algorithms and Techniques in Computational Chemistry Besides 10 plenary lectures of 40 minutes the scientific program will include two poster sessions. The plenary lectures will be delivered by leading Russian experts in different branches of computational chemistry and by specialists of scientific department of Silicon Graphics. The poster sessions will be emphasized to stimulate closest interest and active discussion. All the authors of poster presentations will have 3-5 minutes at their disposal for oral announcement of their contributions using transparencies. There will be also good opportunities for small group and one-to-one discussions. 3. CALL FOR PAPERS All authors are requested to submit a one-page abstract in camera ready form to Dr. Ivan N. Senchenya Zelinsky Institute of Organic Chemistry Russian Academy of Sciences Leninsky pr., 47 Moscow B-334, 117913 Russia e-mail: IS@IOC.AC.RU The abstracts should be on white A4 paper with free margin of 2.5 cm around. They should start with title (bold capitals, 14 points) followed by the name(s) of the author(s) and affiliation(s) (bold). The text should be typed 1.5 spaced with use of Times Roman, Helvetica or a similar type face of 12 point size. All abstracts submitted by November 25, 1996 and accepted for presentation will be included into booklet of Abstracts which will be distributed to the participants at the conference registration desk. We consider also the possibility to publish full text papers in leading scientific Russian journals. Additional information will be provided in the second announcement. Note: In addition to 3 hard copies please provide us also a file prepared as winword document on a floppy 3.5'' disk or send it via e-mail as an attached .doc file. It is also possible to upload a binary winword document via ftp. Additional information on the latter will be provided in the second announcement. 4. CONFERENCE FEE There will not bee any conference fee for this conference. 5. LOCATION The conference will take place in Moscow, at N.D.Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect, 47. The conference venue can be reached easily by public transport: >From metro station "Leninsky prospect: 10 minutes by foot or take any kind of public transport (bus 111, tr. 4, 33, 62) till stop "VKP" (Institute is located on the opposite side of the street). 6. WEATHER The weather forecast will be send in a week prior the conference. 7. SPONSORS The Organizing Committee acknowledges financial support from: - Silicon Graphics, Inc. - Russian Foundation for Basic Research - N.D.Zelinsky Institute of Organic Chemistry - Russian Academy of Sciences 8. REGISTRATION Please fill the attached form in, and return it by E-mail. Please complete in BLOCK CAPITALS: ___________________________________________________________ Last Name: First Name: Position: Organization: Address: City and Postal Code: Country: Phone: Fax: e-mail: ___________________________________________________________ Deadline for registration is November 20, 1996. 9. HOUSING: The organizers will not make housing reservations. Information about the hotels located at a walking distance from the conference will be send to interested persons after request. 10. MAILING ADDRESS Dr. Ivan N. Senchenya Zelinsky Institute of Organic Chemistry Russian Academy of Sciences Leninsky pr., 47 Moscow B-334, 117913 Russia Abstracts are due by November 25. To help with our planning, however, we need to know by the middle of November if you are planning to submit an abstract. 11. LOCAL ORGANIZING COMMITTEE : Evgeny Agarkov agarkove@moscow.sgi.com Mikhail Kuzminsky kus@free.net Andrey Mendkovich asm@free.net Ivan Senchenya is@ioc.ac.ru 12. CONFERENCE PROGRAM The programme consists of four sessions of oral presentations. A detailed provisional programme will be send in two weeks prior the conference. On both days there will be a session of about three hours which will include poster session and a round table discussion all in the same location. 13. CONFERNCE WWW PAGE: http://www.ioc.ac.ru/Chemistry/Conf/Dec96/cacr96.en.html 14. FURTHER INFORMATION The second announcement will be send in the middle of November. Please forward this information to all interested persons. Thank you. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Jun 26 08:13:00 EDT 1996 Date: Wed, 26 Jun 1996 11:59:11 +0100 (BST) From: Philip Mitchell To: chemistry@www.ccl.net, chemistry@www.ccl.net, chemistry@ccl.net cc: "Dr Philip C.H. Mitchell" Subject: 96.12.18 Computer Modelling of Inorganic Chemicals: Dec 18 96 London Royal Society of Chemistry - Industrial Inorganic Chemicals Group ----------------------------------------------------------------- One-day London Meeting Computer Modelling Inorganic Chemicals Wednesday December 18 1996 Scientific Societies Lecture Theatre The meeting with invited speakers from academia and industry will focus on how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals. Opportunity for submitted contributions. Proceedings will be published. A number of leading research workers in the area of computer modelling of inorganic materials have already accepted invitations to present papers. In addition I would welcome submitted papers on the application of computer modelling in these areas: catalysts for stereospecific synthesis, fast ion conductors, chemical vapour deposition, glasses and ceramics, photocatalysts, corrosion inhibitors. Here is the final programme and registration information. THE ROYAL SOCIETY OF CHEMISTRY INDUSTRIAL INORGANIC CHEMICALS GROUP A ONE DAY SYMPOSIUM ON COMPUTER MODELLING OF INORGANIC CHEMICALS The Scientific Societies Lecture Theatre, London Wednesday 18 December 1996 The meeting with invited speakers from academia and industry will focus o= n how computer modelling can contribute to the synthesis, characterisation and manufacture of key inorganic chemicals.=20 COMPUTER MODELLING OF INORGANIC CHEMICALS Wednesday 18 December 1996 The Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. SYMPOSIUM PROGRAMME 09.00 - 09.30 Registration and coffee 09.30 - 09.35 Welcome: Dr Philip Mitchell, University of Reading 09.35 - 10.30 Professor Richard Catlow, Royal Institution Modelling ceramics and ionic conductors 10.30 - 11.00 Dr Marina Taylor, University of Reading Modelling biominerals and bone formation 11.00 - 11.30 Dr Dewi Lewis, University of Cambridge Modelling the templated synthesis of microporous materials 11.30 - 12.00 Dr Mark Biggs, University of Surrey Molecular modelling of microporous carbons and =20 fluids within them 12.00 - 13.00 LUNCH 13.00 - 13.45 Dr Elizabeth Colbourn, Oxford Materials Ltd Modelling defects and reactions at inorganic surfaces 13.45 - 14.30 Dr Steve Parker, University of Bath Surface morphology and crystallisation 14:30 - 15:00 Mr. Phillip Sinclair, Royal Institution=20 Acid catalysed reactivity in zeolites 15.00 - 15.30 TEA 15.30 - 16.00 Dr Philip Mitchell, University of Reading Density functional theory calculations on catalysts 16.00 - 16.30 Dr Elaine Moore, Open University NMR of silanediols on surfaces 16.30 - 17.00 Dr. S. Ramdas, Imperial College Who wants molecular modelling of inorganic materials? and General Discussion REGISTRATION FORM COMPUTER MODELLING OF INORGANIC CHEMICALS Wednesday 18 December 1996 Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. Please complete in BLOCK CAPITALS and return with the FULL FEE to : Dr. Philip C.H. Mitchell, Department of Chemistry, University of Reading, Reading. RG6 6AD.=20 SURNAME..................................................................= ......INITIALS................................................. Dr/Mr/Ms/Miss/Mrs (please delete where applicable) FIRST NAME FOR LAPEL BADGE...............................................= .................................................. AFFILIATION/COMPANY......................................................= .......................................................... .........................................................................= .........................................................................= ............ .........................................................................= .........................................................................= ............ TEL NO...................................................................= ..........FAX........................................................... Please tick box and make cheque payable to "Modelling Conference". ( RSC Member =9C40.00 ( Non-Member =9C50.00 ( Students, retired and non-employed RSC Members =9C25.00 Deadline for receipt of applications is 15 November 1996 =09 =09 The registration fee covers attendance at the meeting and accompanying documentation, morning coffee, buffet lunch and afternoon tea. Tickets will not be issued but if a receipt is required please enclose a stamped addressed envelope. Please note that t he Group is not registered for value added tax and VAT invoices therefore cannot be issued.=20 Dr. Philip C.H. Mitchell Department of Chemistry, University of Reading, Tel : 44 (0) 118 931 6344 Whiteknights, Reading, Fax: 44 (0) 118 931 1610 RG6 6AD. UK Email: scsmitch@reading.ac.uk, or P.C.H. Mitchell@reading.ac.uk Dr Philip C.H. Mitchell Mail: Department of Chemistry, University of Reading,=20 Whiteknights, Reading RG6 6AD, UK Email(JANET): scsmitch@reading.ac.uk or: P.C.H.Mitchell@reading.ac.uk Voice: +44 (0) 118 931 6344 (direct line) [PLEASE NOTE NEW NUMBER!] Fax: +44 (0) 118 931 1610 The Scientific Societies Lecture Theatre New Burlington Place Off Regent Street London. W1X 1AB. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 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 chemistry-request@www.ccl.net Wed Sep 18 15:15:00 EDT 1996 Message-Id: Date: Wed, 18 Sep 1996 14:34:43 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: 97.03.03 Advanced New Lead Discovery Network Science Corporation announces The 1997 Charleston Conference: Advancing New Lead Discovery. The complete program with registration information is available at: http://www.awod.com/netsci/Meetings/charleston.html The invited lectures and round table discussions to be held at the March 3-5 meeting will focus on the successful integration of bioinformatics, combinatorial chemistry, high throughtput screening, computational chemistry and cheminformatics in new lead discovery and development. Monday, March 3, 1997 Opening Address Gerald Maggiora (Director of Computer-Aided Drug Discovery, Pharmacia & Upjohn) Bioinformatics Session Chair: Michael N. Liebman (Director, Bioinformatics and Genomics, Vysis, Inc.) * Michael W. Retsky (Associate Professor, University of Colorado; Scientific Director, OncoMetics, Inc.) * Frank Tobin (Assistant Director of Scientific Computing Consulting, SmithKline Beecham) * Michael N. Liebman (Director, Bioinformatics and Genomics, Vysis, Inc.) Lunch Break Combinatorial Chemistry Session Chair: Michael Pavia (Vice President, Cambridge Research, Sphinx Pharmaceuticals, A Division of Eli Lilly and Company) * William Hoekstra (Principal Scientist, RW Johnson Pharmaceutical Research Institute) * Stephen W. Kaldor (Head Combinatorial Chemistry, Lilly Research, Eli Lilly and Company) * Peter Myers (Chief Operating Officer, CombiChem, Inc.) * Alex Polinsky (Vice President and Chief Scientific Officer, Alanex Corporation) Dinner: A Taste of Charleston Tuesday, March 4, 1997 High Throughput Screening Session Chair: John P. Devlin (President, ARRT International; President and CEO, MicroBotanica, Inc.) * John Babiak (Associate Director Robotics and Automation, Wyeth-Ayerst Research Institute) * Jonathan Cook (Technical Manager, High Throughput Screening Group, Procter & Gamble) * Harry Stylli (Senior Director, Screening Technologies, Aurora BioSciences) Lunch Break Computational Chemistry Session Chair: Christine Humblet (Senior Director of the Biomolecular Structure and Drug Design Section, Parke-Davis Research, Warner-Lambert) * Bob McDowell (Senior Scientist, Genentech) * Dennis Underwood (Associate Director, Molecular Systems, Merck Research Laboratories) * Jean-Pierre Wery (Head, Computational Chemistry and Molecular Structure Research, Lilly Research Laboratories, Eli Lilly and Company) * Scott Dixon (Associate Director, SmithKline Beecham Pharmaceutical Research and Development) Round Table Discussions with Dinner Wednesday, March 5, 1997 Cheminformatics Session Chair: Allen B. Richon (Chief Science Officer, Network Science Corporation) * Jon S. Mason (Head of Computer-Assisted Drug Design, Rhone-Poulenc Rorer, Inc.) * Robert S. Pearlman (Coulter R. Sublett Regent's Chair in Pharmacy and Director Laboratory for Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin) * David Spellmeyer (Associate Director, Computational and Biophysical Chemistry Group, Chiron Corporation) Attendance for this meeting will be limited. Registration forms can be completed at the Network Science Web site or via e-mail, fax or US mail. Please contact Network Science (netsci@awod.com) with any questions about the meeting or to request an e-mail registration form. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 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 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 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 Bioinformatics and Drug Discovery April 2nd - 4th, 1997 University of Manchester, UK Contact: Dr. J. W. Essex, Dept. of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ E-mail: jwe1@soton.ac.uk Conference Web site: http://mbisg2.sbc.man.ac.uk/hssp/mgms.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] 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 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 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 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 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 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 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 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 Symposium Home Page http://www.chem.duke.edu/special/dft/ This four-day symposium will be held on the beautiful campus of Duke University and will focus on the latest development in density functional theory and applications. The symposium will feature invited talks, poster sessions and panel discussions. The Symposium begins with a reception and poster session in the evening of June 3 and ends just before dinner on June 7. The previous density functional theory satellite symposium was held in Cracow, Poland in 1994. There were over 200 participants. Topics to be covered include: Beyond the local density approximation Properties of the exact functionals and potentials Large systems and linear scaling methods Functionals for van der Waals interactions Time-dependent systems Excited-state DFT Magnetic fields, current functionals Interplay between DFT and wavefunction theory Chemical reactivity Molecular and condensed-phase applications SPEAKERS INCLUDE: Jan Andzelm (USA) Eduardo V. Ludena (Venezuela) Julio A. Alonso (Spain) Richard F. Martin, Jr. (USA) Neil W. Ashcroft (USA) Wilfried J. Mortier (Belgium) E. J. Baerends (Netherlands) Agnes Nagy (Hungary) Rodney J. Bartlett (USA) Roman Nalewajski (Poland) Axel Becke (Canada) Robert G. Parr (USA) Kieron Burke (USA) Jerome K. Percus (USA) Roberto Car (Switzerland) John P. Perdew (USA) P. K. Chattaraj (India) Peter Politzer (USA) Delano Chong (Canada) John A. Pople (USA) Morrel H. Cohen (USA) Dennis R. Salahub (Canada) Ernest R. Davidson (USA) Otto F. Sankey (USA) Bernard T. Delley (Switzerland) Andreas Savin (France) John F. Dobson (Australia) Gustavo E. Scuseria (USA) Brett I. Dunlap (USA) Lu J. Sham (USA) Jose L. Gazquez (Mexico) Vedene Smith (Canada) Andreas Goerling (Germany) Alain St.-Amant (Canada) Eberhard K. U. Gross (Germany) Ellen B. Stechel (USA) Nicholas C. Handy (UK) Micheal P. Teter (USA) A. Holas (Poland) Andreas K. Theophilou (Greece) Benny G. Johnson (USA) Sam B. Trickey (USA) Walter Kohn (USA) Thanh N. Truong (USA) Joseph B. Krieger (USA) Cyrus J. Umrigar (USA) Norman H. March (UK) Giovanni Vignale (USA) David C. Langreth (USA) Weitao Yang (USA) Mel Levy (USA) Tom Zeigler (Canada) Jianping Lu (USA) SYMPOSIUM ORGANIZERS Weitao Yang Mel Levy Dept. of Chemistry Dept. of Chemistry Duke University Tulane University Box 90346 New Orleans, LA 70118 Durham, NC 27708-0346 USA USA Tel.: (919) 660-1562 Tel.: (504) 865-5573 Fax: (919) 660-1605 Fax: (504) 865-5596 Email: yang@chem.duke.edu Email: stan@mailhost.tcs.tulane.edu LOCAL ORGANIZING COMMITTEE Lee Bartolotti Donald B. Chesnut NC Supercomputing Ctr. Dept. of Chemistry RTP, NC 27709 Duke University Tel.: (919) 248-1185 Box 90346 Fax: (919) 248-1101 Durham, NC 27708-0346 Email: bartolot@ncsc.org Tel.: (919) 660-1537 Fax: (919) 660-1605 Email: dbc@chem.duke.edu Mark Berkowitz Jianping Lu The Univ. of NC-Chapel Hill Dept. of Physics CB# 3290, The Univ. of NC-Chapel Hill Venable & Kenan Labs. Chapel Hill, NC 27599 Chapel Hill, NC 27599-3290 Tel.: (919) 962-3012 Tel.: (919) 962-1218 Fax: (919) 962-0480 Fax: (919) 962-2388 Email: jpl@physics.unc.edu Email: maxb@gibbs.oit.unc.edu The second circular with the Call for Papers is scheduled to be distributed in the Fall of 1996. It will be mailed to those who have pre-registered by email or by completing and returning the attached form. --------------------------------------------------------------------- PRELIMINARY REGISTRATION FORM Symposium on Density Functional Theory and Applications Fill out this preliminary registration form to receive further information. The formal registration form will be made available at a later date. Name___________________________________ Last First Initial Position_________________________________ Institution______________________________ Department_____________________________ Address_________________________________ __________________________________ Country_________________________________ Phone__________________________________ FAX_____________________________________ Email___________________________________ Additional Comments or Questions: Return this form by email to: "dft@chem.duke.edu" or by regular mail to: Symposium on Density Functional Theory and Applications % Janet Tippett Department of Chemistry Duke University Box 90347 Durham, NC 27708-0347 USA Phone: (919) 660-1505 Fax: (919) 660-1605 (Attn.: Janet Tippett) Symposium on Density Functional Theory and Applications Email: dft@chem.duke.edu Janet Tippett 660-1505 Staff Assistant Room 101, Gross Chem. Lab. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From modesto@luz.bq.ub.es Fri Dec 1 04:48:32 1995 Date: Fri, 1 Dec 1995 10:45:53 -0800 From: modesto@luz.bq.ub.es (modesto) Message-Id: <199512011845.KAA05373@luz.bq.ub.es> To: chemistry-request@ccl.net Subject: 97.06.07 FEBS-96 The 24th meeting of the Federation of European Biochemical Societies FEBS's 24th is going to be in Barcelona, Spain 7-12 July 1997. The meeting includes a meeting on Structure-function relationships in macromolecules, which can be of interest for people in the field Information is available at http://www.bq.ub.es/febs96 --------------------------------------------------------------------- | Modesto Orozco | | | Prof. Biochemistry | | | Dep. Bioquimica | Phone: (343)402-1213 | | Universitat de Barcelona | Fax: (343)402-1219 | | Marti i Franques 1 | email: modesto@luz.bq.ub.es | | Barcelona, SPAIN 08028 | | --------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-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 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 chemweb@ic.ac.uk Fri Oct 11 01:40:00 EDT 1996 Date: Fri, 11 Oct 1996 06:35:32 +0100 From: "U.C.L. - CICO/Chop (Prof. J.Ph.Soumillion)" To: Multiple recipients of list Subject: 97.07.24 Symp.Org.Reactivity, Louvain-la-Neuve ESOR-VI 6th European Symposium on Organic reactivity Louvain-la-Neuve 24 - 29 July 1997 _______________________________________First Circular 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), Goteborg (1991), Newcastle-upon-Tyne (1993) and Santiago de Compostela (1995). The conference will be held during the period Thursday 24 to Tuesday 29 July 1997. The scientific sessions will start on Thursday afternoon and the meeting will end at lunchtime on Tuesday. Location ________ Louvain-la-Neuve is located about 30 km South of Brussels in the french-speaking part of Belgium. The city is connected with Brussels by rail and is readily accessible by road (Motorway E411) from everywhere in Europe. Brussels National Airport is linked to all major and most medium-size European cities. The Conference site will be part of the academic facilities of the Catholic University of Louvain (U.C.L.). This University was founded in the old Belgian city of Leuven in 1425 as one of the oldest universities in Europe. In the early 1970's, the french-speaking part of the University moved to a completely new city which was called Louvain-la-Neuve, on the territory of a town named Ottignies. The University population amounts to more than 20,000 students. Courses are organized in all disciplines of human knowledge by ten Faculties : Theology, Philosophy, Law, Economic and Social Sciences, Philology and Arts, Psychology and Educational Sciences, Sciences, Applied Sciences, Medicine and Agronomy. 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. Persons wishing to present an oral or poster contribution should submit a one-page abstract according to the format detailed below not later than February 15, 1997 and send it to 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 Plenary lectures ________________ Twelve recognized experts have already 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. Frechet,Cornell University, 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-Nuernberg, Germany, Organic reactivity and computational chemistry. I. Willner,The Hebrew University of Jerusalem, Israel, Electroenzymes, photoenzymes and command surfaces - Tailored assemblies for optobioelectronic devices. Abstracts _________ Full one-page abstracts will be reproduced directly from authors'original documents. They should be typed or printed in English using double line spacing on A4 formatted white paper. The whole of the abstract must be contained within a rectangle of size 242 x 165 mm. It will be reduced to 79%. The headings should be presented in the format given below, including the full line separating text and heading. References should be indicated within square brackets in the text and listed at the bottom of the abstract using standard Chemical Abstracts Source Service Index terminology followed by volume,(year within brackets) , first page. Example: DECOMPOSITION OF NITROSOUREAS IN THE PRESENCE OF DIFFERENT NUCLEOPHILES S. Amado*, A. Andrade, L. Garcia-Rio, J.R. Leis and A.M. Rios, Departamento de Quimica Fisica, Facultad de Quimica, Universidad de Santiago, 15706 Santiago de Compostela, Spain. The reactivity of different nucleophiles toward the ambident electrophile N-nitroso-N,N'-dimethylurea (NDMU) has been investigated. The experimental results... The Book of Abstracts including all lectures and oral or poster contributions will be handed out to all registered participants upon arrival. Social Events _____________ The provisional 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 Monday evening : Conference Dinner An Accompanying Persons' Programme will be arranged for the whole conference period. Further details will be included in the Second Circular. Registration fees _________________ -Normal pre-registration fee before March 31, 1997 BEF 10 000 Registration fee after March 31, 1997 BEF 12 500 -Students before March 31, 1997 BEF 5 000 after March 31, 1997 BEF 6 000 -Participants from Industry before March 31, 1997 BEF 15 000 after March 31, 1997 BEF 18 000 -Accompanying Persons BEF 2 000 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) Members : Dr. O. B Nagy (U.C.L., Louvain-la-Neuve) Prof. P. De Clercq (R.U.G., Gent) Prof. F. De Schrijver (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, Goteborg, 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. Mueller (Geneve, 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) 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 Second Circular/Application Form for this Symposium (January 1997), 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) 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 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] ==================================================================== 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 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 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 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 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: CCL:mgms_diary.txt 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.