From chemistry-request@ccl.net Mon Mar 20 17:19:13 1995 Date: Mon, 20 Mar 95 13:23:28 -0600 From: tripos!nova!vandyke@uustar.starnet.net (Chris Van Dyke) To: CHEMISTRY@ccl.net Subject: Tripos 1995 course schedule Tripos, Inc., announces its course schedule for the remainder of 1995. These courses are application-based and are designed to achieve specific research results through use of Tripos software. For more information, please contact Tripos at (800) 323-2960 or send E-mail to chris@tripos.com. Training Sites ============== CA: Mountain View MO: St. Louis NC: Research Triangle Park NJ: Parsippany Course schedule =============== Introductory Molecular Modeling CA July 25-26 NC April 25-26 NJ August 8-9 Biopolymer Modeling Techniques CA July 27-28 NC April 27-28 NJ August 10-11 NMR Data Processing and Analysis MO May 9-11 MO September 26-28 Innovative Solutions for Compound Discovery CA December 5-6 MO May 22-23 NC November 7-8 Molecular Diversity Manager CA December 7-8 MO May 22-23 NC November 9-10 Course Descriptions =================== Introductory Molecular Modeling (2 days) -- This course covers molecular visualization techniques and conformational analysis. Users will gain hands-on experience building molecules, determining realistic molecular geometry, comparing molecular structures, calculating atomic charges, and displaying molecular surfaces and properties. Molecular flexibility will be explored using systematic and stochastic search methods, as well as molecular dynamics. An introduction will be given to various modeling methods and their applicability to different situations. -- Participants in this course need no prior experience with Sybyl. Biopolymer Modeling Techniques (2 days) -- This course covers biopolymer visualization techniques as well as energy-based and knowledge-based methods of biopolymer modeling. Users will learn to construct biological macromolecules and enhance their graphical depiction. Techniques will be explored to study ligand-receptor and protein-solvent interactions, as well as protein conformations and motion. Effects of site-point mutations will be studied. Finally, participants will gain experience in deriving the tertiary structure of proteins from their primary structures. -- Participants in this course need no prior experience with Sybyl. NMR Data Processing and Analysis (3 days) -- This course covers processing and analysis of NMR Spectra, and structural refinement from NMR data. Users will learn to transform FID to spectra and identify informational peaks. Users will also gain experience in assigning atoms to peaks in NMR spectra. Finally, users will learn to determine interatomic distance constraints from volumes of peaks in NMR spectra and generate molecular conformations based on these distance constraints. -- Participants in this course need no prior experience with Sybyl. Innovative Solutions for Compound Design (2 days) -- This course covers pharmacophore model development and lead compound generation. Users will gain hands-on experience in determining a pharmacophore, in the absence of detailed information about essential binding groups. In addition, regions surrounding a series of biologically active molecules where steric or electrostatic interactions play a significant role in activity will be elucidated. Database searching strategies and de novo compound design tools will be used to generate lead compounds. -- Participants in this course should have experience in the topics covered in the Introductory Molecular Modeling course. Molecular Diversity Manager (2 days) -- This course covers the analysis of mass screening data and structures, and statistical analysis. Course participants will learn methods of accessing and analyzing structural data in chemical information systems. Users will gain experience in building and managing combinatorial libraries, through reactant- or product-based entries. Users will also learn to select sets of compounds from these libraries based on molecular diversity or similarity. Rational selection criteria will be explored, as well as tools for making selections based on these criteria. -- Participants in this course should have experience in the topics covered in the Introductory Molecular Modeling course. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From mike@ibmchim1.ch.unito.it Fri Jan 27 08:42:15 1995 From: Date: Fri, 27 Jan 1995 13:44:41 +0100 Message-Id: <9501271244.AA14592@ibmchim1.ch.unito.it> To: chemistry@ccl.net Subject: 95.09.17 Electronic Structure of Solids, Torino Human Capital and Mobility Network DEVELOPMENTS AND APPLICATIONS OF THE HARTREE-FOCK METHOD IN MATERIALS SCIENCE Network School Hartree-Fock Theory of the Electronic Structure of Solids 17-27 September 1995, Villa Gualino, Torino, Italy Organizing Committee : Prof. R. Dovesi (Torino, Italy) Prof. P. D'Arco (Paris) Dr.V.R. Saunders (Daresbury, UK) Prof. W. Weyrich (Konstanz,Germany) AIM The aim of the school is to give the theoretical background to the Hartree-Fock method for the calculation of the electronic structure in periodic systems, together with practical instruction in the use of this technique. The target audience consists of postgraduate and postdoctoral chemists and physicists. The number of students will be limited to 35. The morning sessions will be devoted to presentations by experts in various aspects of the field, which are outlined below. The afternoons will be dedicated to practical sessions, where examples are worked through in detail, and relevant software demonstrated. The practical sessions will make use of on-site workstations, and other computers (CRAY YMP, CRAY C90, CRAY T3D) both within the University of Torino, and beyond (for example, specialist massively-parallel hardware in Bologna, Edinburgh and Daresbury). THE MORNING SESSION The topics for the morning sessions are as follows: - Crystalline geometry and symmetry. To include an explanation of space group notation. - Reciprocal Space. To include a discussion of Bloch's theorem and periodic boundary conditions. - Hartree-Fock theory under periodic boundary conditions. To include sampling of reciprocal space and the determination of the Fermi energy. - The treatment of exchange terms. The treatment of coulomb terms. - Selection and optimization of basis sets. - The exploitation of point and translational symmetry. - Direct versus orthodox implementations of the theory. - Implementation on parallel computers. - The Unrestricted Hartree-Fock scheme. - A posteriori correlation to the Hartree-Fock energy. - Implementation of a periodic LCAO density-functional scheme. - Defects and surfaces: supercell, embedded cluster and saturated cluster techniques. - The topological analysis of the electron density distribution. - Electron momentum distributions, Compton scattering experiments. - The calculation of X-ray structure factors. - The electrostatic potential and related quantities. - Elastic properties and phonons. - Crystal response theory - the dielectric tensor. - The simulation of the effect of pressure. - The simulation of the effect of temperature. - Neutron scattering experiments. - Magnetic properties: experiments and calculations. THE AFTERNOON SESSION The afternoon sessions will consist largely of investigations and problem-solving exercises, often requiring that the student has access to state-of-the-art software. The CRYSTAL95 and two DF codes (PW and LAPW) will be available for use. The general aim is to broaden and deepen the knowledge imparted in the morning sessions. These exercises will be carried out under the supervision of the lecturers. Some typical examples follow: - The convergence of lattice sums in direct space. - Integration in reciprocal space. - Understanding crystal structure and symmetry via a graphical user interface. - The graphical display of crystalline properties. - Basis set optimization. - Calculation of the bulk modulus of a simple crystal. - Hartree-Fock versus Density Functional calculations. - Matrix diagonalization techniques - a cross comparison. - The calculation and interpretation of Compton profiles in a simple ionic crystal. - The topological analysis of the charge density of a simple molecular crystal. - The interpretation of the density of states in a transition metal oxide. - Can Hartree-Fock eigenvalues be used to interpret experimental spectra? - The calculation of X-ray structure factors for a simple system and comparison with experiment. LECTURERS E. Apra' N.M. Harrison M. Rasetti T. Asthalter M. Leslie R. Resta M. Catti A. Lichanot C. Roetti M. Causa' W. C. Mackrodt V.R. Saunders A. Dal Corso J.P. Malrieu K. Schwarz P. D'Arco R. Orlando M.D. Towler R. Dovesi F. Parmigiani P. Ugliengo J.B. Forsyth U. Pietsch D. Viterbo C. Gatti C. Pisani W. Weyrich Additional information can be obtained from: EEC School 1995 - Prof. Roberto Dovesi Theoretical Chemistry Group -University of Torino Via Giuria 5 - I 10125 - Torino - Italy Phone: +39-11-6707564 FAX: +39-11-6707855 e-mail: eec95@ibmchim1.ch.unito.it LOCATION The school will be held at Villa Gualino, a conference centre located in a picturesque park on a hill overlooking Torino and the river Po. Villa Gualino is a few minutes from the historic centre of Torino. Public transport facilities connect the city with the international airport (Caselle). The cost of the school will be 1.600.000 Italian lire (single room) and 1.350.000 (double room) for university researchers, and 2.400.000 for others. The total fee for the summer school includes food, lodging and a small tuition fee. It is assumed that the majority of students can find their own financial source to cover expenses, but a small number of bursaries will be available. Please inform us if you wish to apply for such support. It would be wise to investigate other possible means of covering expenses however, since the number of such applications is certain to be much larger than the number of available bursaries. The number of students will be limited to around 35. Participation cannot therefore be guaranteed for all applicants. Please indicate your interest by returning the attached form no later than February 15th, 1995. A second circular will be sent out to those who reply by this date. ---------------------------------------------------------- Name _________________________________________________ Affiliation _________________________________________________ Address _________________________________________________ E-mail _________________________________________________ FAX Phone _________________________________________________ Please send circular and registration form ___ I need a letter of invitation to receive travel funds ___ I need to apply for a bursary ___ I plan to attend with 40% ___ 80% ____ 100% ____ probability [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pfuentea@abello.seci.uchile.cl Mon Nov 14 08:52:22 1994 From: Date: Mon, 14 Nov 1994 10:42:55 -0600 (CST) Subject: 95.09.25 XXII Int. Conf. QUITEL-95 To: chemistry@ccl.net Message-Id: XXII International Conference QUITEL-95 September 25-29, 1995 Pucon, CHILE First Announcement: The XXII version of QUITEL ( Congreso Internacional de Quimicos Teoricos de Expresion Latina) will be held in Pucon, Chile, September 25-29, 1995. The meeting aims to bring together scientist interested in the basic aspects of theory and applications in chemistry and physics. The scientific program will include plenary lectures,oral contributions and poster sessions. Detailed information and registration forms can be obtained sending e-mail to: P. Fuentealba: pfuenta@abello.seci.uchile.cl A. Aizman: aaizman@loa.disca.utfsm.cl [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Mon Feb 6 15:11:45 1995 Date: Mon, 6 Feb 1995 15:15:49 +0100 (MET) From: ANDREA SALTELLI To: chem-all@mailbase.ac.uk Subject: 95.09.25 THEORY AND APPLICATIONS OF SENSITIVITY ANALYSIS March 1st deadline for abstract submission is approaching for the International Symposium on THEORY AND APPLICATIONS OF SENSITIVITY ANALYSIS OF MODEL OUTPUT IN COMPUTER SIMULATION (SAMO '95) Hotel Villa Carlotta, Belgirate (I), 25th-27th September 1995. Organised by The European Commission DG XII/F, RTD Action: Energy, and by the Joint Research Centre, Environment Institute. Background The objective of the symposium is to bring together people from different disciplines involved in practical and theoretical aspects of sensitivity analysis and to review the present state of the art. Sensitivity Analysis of Model Output (SAMO) investigates the relative importance of input model parameters in determining model predictions. This usually involves numerical experiments performed on computational models. SAMO is often performed together with, or as part of, uncertainty analysis, whereby the uncertainty in model predictions is characterised. It can also be used for screening active factors in systems with many uncertain parameters. SAMO may be crucial in model verification and quality assurance, model calibration in the presence of uncertainties, and model comparison and benchmarking. Sensitivity analysis can be applied to all branches of modelling and computer experiments. Its development is very much application driven. New strategies for numerical experiments in SAMO are being put forward by mathematicians and statisticians, as well as by chemists, physicists, engineers and economists. The symposiumis is intended as a cross-fertilisation exercise, bringing together scientific communities active in SAMO and in its fields of application from different disciplines and countries. Programme The symposium is organised by the European Commission, DG XII/F5, Nuclear Fuel Cycle - Radioactive Waste, and by the Environment Institute of the Joint Research Centre. The conference facility is the Hotel Villa Carlotta, in Belgirate on Lake Maggiore (I), and the symposium will last two and a half days, from 9.00 on Monday 25th to noon Wednesday 27th of September 1995. The provisional outline of the conference sessions is: -Identifying active factors in large batches. Sampling strategies and parameter screening. -Importance measures, Fourier Amplitude Sensitivity Test and sensitivity indices. -Correlation / regression based techniques and response surface replacement. -Other strategies for sensitivity analysis, eg FORM (reliability analysis applied to SAMO), differential analysis, two sample tests, sensitivity analysis for stochastic differential equations,...). Papers are also elicited on the relation of sensitivity to uncertainty analysis. Invited Papers "Sampling methods and sensitivity analyses for large parameter sets", from T. H. Andres, of AECL Canada, Whiteshell Establishment, CAN. "Probabilistic sensitivity measures as applied to saturatedand unsaturated subusurface flow and transport", from J. Cawlfield, Ming-Chee Wu, J. Piggott, and S. Boateng, Department of Geological and Petroleum Engineering, University of Missouri at Rolla, USA. "Sensitivity analysis in the presence of stochastic and subjective uncertainty", from J. C. Helton, Department of Mathematics, Arizona State University, Tempe, AZ, USA. "On benefits and drawbacks of customary sensitivity measures", from E. Hofer and B. Krzykacz-Hausmann, Gesellschaft fur Anlagen und Reaktorsicherheit (GRS), Garching, D. "Global sensitivity indices in nuclear safety problems", from T. Homma, Institute of Nuclear Safety, Nuclear Power Engineering Cooperation, Tokyo, J. "Sensitivity, uncertainty and decision analyses in the prioritization of research", from S. C. Hora, University of Hawaii at Hilo, Hawaii, USA. "Sensitivity analysis, uncertatinty analysis, and validation: a survey of statistical techniques and case studies ", from J. P. C. Kleijnen, Department of Economics. of the Tilburg University, NL. "Application of FAST to a closed ecosystem model", from D. Liepman, University of California, Mechanical Engeneering Department., Berkeley, USA. "The EVEREST project : Sensitivity analyses of geological disposal systems", from J. Marivoet, CEN/SCK, Mol, (B), P. Escalier des Orres and J. M. Gomit, CEA-IPSN, Fontenay-aux-Roses (F), J. Wibin, CEN/SCK, Mol, (B), J. Prij, ECN, Petten (NL) and K.H. Martens, GRS Koln, (D). "A sequential method for assessing prediction uncertainty", from M. D. McKay, Statistics Group, Los Alamos National Laboratory, Los Alamos, NM USA. "Identification of critical variables and functions in chemical systems", from H. Rabitz, Chemistry Department, Princeton University, USA "Sensitivity analysis for probabilistic safety assessment: PSACOIN Level S", from P. C. Robinson, Intera Information Technologies Ltd., UK. "Testing and assessment of environmental models", from M. Scott, Department of Statistics, University of Glasgow, UK. "Sensitivity analysis of nonlinear models using sensitivity indices", from I. M. Sobol', Institute for Mathematical Modelling of the Russian Academy of Science, Moscow, CIS. "Sensitivity analysis using Lyapunov exponents: Application to chemical reactors", from F. Strozzi, V. Calenbuhr, M. A. Alos, and J. M. Zaldivar, Safety and Technology Institute of the JRC, Ispra, EC. Participation The present announcement is being sent to about 3,000 addresses, including universities, research institutes, international groups active in computer experiments and sensitivity analysis practitioners. The addressees are invited to distribute the announcement to other scientists active or interested in the field. The symposium's target is between 40 and 50 papers. Posters will be also accepted. Since the number of participants is limited to about one hundred, preference will be given to those presenting a paper. English will be the working language of the symposium. Papers Papers will be presented in oral (20+5min) and poster (height=150 cm, width 100 cm board area) sessions. Authors should send one page abstract in English according to the following format: Title, Author(s), Organisation, Text, on DIN A4 paper, with all margins not less than 4 cm. Abstract should reach the symposium secretariat (c/o A. Saltelli, JRC - TP 321, Environment Institute, I-21020 Ispra (VA), Italy by: March 1st, 1995. Paper acceptance or rejection shall be notified to the Authors by May 1st, 1995. Extended 3 page abstracts shall be required by July 1st, 1995. The final papers, to go in the conference proceedings, should reach the secretariat two months after the symposium, by the end of November, 1995. Proceedings The proceedings will be published by the EC. A selected subset of the contributions will be submitted to the Journal of Statistical Computation and Simulation, to form a special issue of that journal after proper review. Registration Participants should return the annexed registration form by March 1st, 1995 at the latest. Registration fee The participation fee will be LIT 500,000 (~260 ECU, ~315 US$ at present changes) and will cover lunches, one social dinner, coffee breaks and transportation by special bus service on arrival and departure, and should reach the symposium organisation before July 1st, 1995. Hotel expenses will be covered by participants. A 15% reduction (LIT 425,000 instead of LIT 500,000) will be given to registrations made in advance of May, 1st, 1995. Payment may be made by either (a) International money order payable to "European Commission, JRC - Ispra" sent to the symposium secretariat, and the indication SAMO'95 under "Motive for Payment") or (b) Bank transfer addressed to: Banca Nazionale del Lavoro (BNL) di Varese, account 5500/SAMO'95 c/o CCR Ispra (I) (Beware: SAMO'95 specification is essential for a successful registration). An additional 50,000 LIT will be charged for registrations received after July 1st, 1995. Hotel accommodation Accommodation for the participants will be available in the Hotel Villa Carlotta or in the nearby Hotel Milano at the following daily rates (bed and breakfast): Hotel Villa Carlotta: single Lit. 115,000; double Lit. 185,000. Hotel Milano: single Lit. 88,000; double Lit. 148,000. An accommodation form will be sent to all participants together with the symposium programme. Access to Belgirate Belgirate is located on the west bank of Lago Maggiore, between Arona and Stresa, about 80 km north-west of Milano. It may be reached as follows: By road: arriving from the north take the Simplon, Saint Gotthard or San Bernardino tunnels. From the west, south-west use the motorway (A26) going from Genova - through Alessandria - to Gravellona Toce. >From Lilano take the motorway "Laghi", A8, direction Varese (initially), then directions Genova - Gravellona Toce. By Train: the nearest main stations are in Stresa and Arona, on the Simplon line serviced by trains from Milano Centrale and Porta Garibaldi stations. Other trains are available from Genova and Lausanne. By plane: there are two airports in Milano: Linate and Malpensa. Bus services are available from the airport to Milano Centrale station. Special bus services will be organised on September 24th, leaving Milano Malpensa Airport at 12.00 am., Milano Linate Airport at 6.00 pm., and Milano Centrale railway station 6.45 p.m., and on September 27th, leaving the symposium at 3.00 p.m., to reach Milano Centrale railway station and Milano Malpensa and Linate airports. General Information The symposium programme will be sent to the registered participants by July 15th, 1995 at the latest. additional information can be obtained by contacting: Organising Committee G. Cottone, EC, DG XII/F5, Energy, Brussels (B), telephone +32 2 29 51 589,facsimile +32 2 29 54 991 A. Saltelli, JRC/EI, Ispra (I), telephone +39 332 78 9696, facsimile +39 332 78 5466, e_mail: andrea.saltelli@jrc.it D. Schlittenhardt, JRC Public Rel.+Publ. Unit, Ispra (I), telephone +39 332 78 9370, facsimile +39 332 785818 Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI Andrea Saltelli Environment Institute (EI) Commission of the European Communities Joint Research Centre TP 321 21020 ISPRA(VA) ITALY Tel: +39-332-789686 Fax: +39-332-785466 E-mail: SMTP: andrea.saltelli@ei.jrc.it X400: C=IT;A=GARR;P=CCRISPRA;O=CCR;OU=EI;S=ANDREA;G=SALTELLI [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Apr 21 13:57:20 1995 From: jacque@isadora.albany.edu (Jacque Fetrow) Subject: 95.09.28 Albany Conference-Computational Biology To: chemistry@ccl.net Date: Fri, 21 Apr 95 11:22:15 EDT CONFERENCE ANNOUNCEMENT 3rd Albany Conference on Computational Biology "Phylogenetic & Structural Relationships Among Proteins" September 28-October 1, 1995 Rensselaerville Conference Center, Rensselaerville, NY The WWW description of the conference is available as: http://www.cs.albany.edu/albany_conference95/ This interdisciplinary meeting will be the third in our series of Albany Conferences on Computational Biology, and will be held September 28 - October 1, 1995 in Rensselaerville near Albany, New York. Like the two predecessors ("Converging Approaches in Computational Biology" in 1990 and "Patterns of Biological Organization" in 1992), the aim of this conference is to explore the computational tools and approaches being developed in diverse fields within biology, with emphasis this year on phylogeny as apparent in relationships on the molecular level. The conference will be designed to provide an environment for a frank and informal exchange among scientists and mathematicians that is not normally possible within the constraints of topical, single-discipline meetings. The theme of the conference, "Phylogenetic and Structural Relationships Among Proteins", will be developed in five sessions: 3-D Structural Relationships Among Proteins, Sequence-Structure Interface, Data Bases, Phylogenetic Methods, and Applications to Molecular Evolution. Leading specialists in the various disciplines have been invited, with the degree of involvement in novel computational approaches as one of the most important criteria of selection. Speakers will include: Joel Sussman (Keynote Speaker), Brookhaven National Laboratory Steven Benner: ETH, Zurich, Switzerland Stephen Bryant: NIH, Computational Biology Branch Cyrus Chothia: MRC, Cambridge, England G. Brian Golding: McMaster University, Hamilton, Ontario David Hillis: University of Texas, Austin, TX Charles Lawrence: Wadsworth Center, Albany, NY Peter Munson: NIH, Analytical Biostatistics Section Spencer Muse: Penn State University Chris Sander: European Bioinformatics Institute, EMBL Caro-Beth Stewart: University at Albany Arlin Stoltzfus: Dalhousie University Jeffrey Thorne: North Carolina State University Shoshana Wodak: Univ Libre de Bruxelles, Belgium Registration information can be obtained by directly contacting the conference coordinator: Carole A. Keith Center for Molecular Genetics & 1995 Albany Conference BIO 126 University at Albany 1400 Washington Avenue Phone: 518/442-4327 Albany, NY 12222 USA FAX: 518/442-4354 Email: carole@cnsibm.albany.edu Information about the meeting sessions and format can be obtained from the following members of the organizing committee: Joachim Frank (co-chair), Wadsworth Center 518-474-7002 joachim@orkney.ph.albany.edu Carmen Mannella (co-chair), Wadsworth Center 518-474-2462 carmen@orkney.ph.albany.edu Jacquelyn Fetrow 518-442-4389 jacque@isadora.albany.edu Charles Lawrence, Wadsworth Center 518-473-3382 lawrence@wadsworth.ph.albany.edu Caro-Beth Stewart, University at Albany 518-442-4342 cs812@csc.albany.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu Jun 29 13:17:57 1995 Date: Thu, 29 Jun 1995 12:35:29 -0400 To: jkl@ccl.net From: somebody Subject: 95.10.10 PROTEIN STRUCTURE AND FOLDING CORNELL THEORY CENTER SYMPOSIUM "PROTEIN STRUCTURE AND FOLDING" OCTOBER 10 -11, 1995 700 CLARK HALL CORNELL UNIVERSITY CAMPUS] http://www.tc.cornell.edu/Events/symp.html SPEAKERS Ken Dill, University of California, San Francisco Jane Dyson, Scripps Research Institute Steven Ealick, Cornell University Richard Friesner, Columbia University Barry Honig, Columbia University Michael Levitt, Stanford University Montgomery Pettit, University of Houston Matthew Pincus, Veterans Administration Medical Center Eugene Shakhnovich, Harvard University David Shalloway, Cornell University John Straub, Boston University WHO WE ARE The Parallel Processing Resource for Biomedical Scientists at the Cornell Theory Center (CTC) supports research in macromolecular structure and dynamics through the advancement of scalable parallel processing technology and the improvement of computational methodologies. Core research focuses on the development of scalable, portable programs to run optimally on highly parallel computing systems; the assessment of innovative software tools; and the adaptation of these tools to parallel systems for application to problems involving large molecules. This resource, funded by the National Center for Research Resources (NCRR) at the National Institutes of Health (NIH), provides high-performance computing resources, computer science expertise, and technical and visualization support for a variety of projects. Researchers interested in requesting an allocations form can contact: Pat Colasurdo, Allocations Coordinator 607-254-8694 pat@tc.cornell.edu http://www.tc.cornell.edu/UserDoc/GenInfo/alloc.html. CTC activities are supported by major funding from the National Science Foundation and New York State, with additional funding from the Advanced Research Projects Agency, the National Center for Research Resources at the National Institutes of Health, IBM, and other members of CTC's Corporate Research Institute. General information on CTC is available at http://www.tc.cornell.edu/Highlights.html. POSTER SESSION / VIDEO THEATRE To apply for a poster session and/or video theatre presentation, please send a reasearch abstract to donna@tc.cornell.edu no later than September 15, 1995. -------------------------- REGISTRATION FORM Name: ___ Company: ___ Address: ___ Telephone: ___ Fax: ___ Email: ___ How did you hear about this sympsoium: ___ ___ I will be presenting a poster ___ I will be presenting a video -------------------------- Send to: Donna Smith Conference Coordinator Cornell Theory Center 422 Frank H. T. Rhodes Hall Ithaca, NY 14853-3801 Access via URL: http://www.tc.cornell.edu/ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Mon Jul 24 13:48:03 1995 From: "Wayne Huang" Date: Mon, 24 Jul 1995 10:47:33 -0700 To: chemistry@ccl.net Subject: 95.10.11 Computational Chemistry Workshop ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ September 6-8, October 11-13 & November 8-10, 1995 FOR DETAILS SEE 95.09.06 announcement. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Wed Feb 1 15:01:42 1995 Date: Wed, 1 Feb 95 20:40:44 +0100 From: Herbert Homeier (t4720) To: CHEMISTRY@ccl.net Subject: 95.10.13 Symposium Theoretische Chemie/Elektronenstrukturmethoden the following pointer to a conference (language: German) may be of interest also for you. Herbert Homeier >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 31. Symposium fuer Theoretische Chemie 10-13 Oktober 1995 in Loccum Elektronenstrukturmethoden f"ur gro{\ss}e Systeme Voranmeldung: bis 15.3.1995 Veranstalter: Prof. Dr. K. Jug Theoretische Chemie Universit"at Hannover Am Kleinen Felde 30 D-30167 Hannover Telefon: 0049/511/762-5445 Telefax: 0049/511/762-5939 Email: Loccum@Nov.Theochem.Uni-Hannover.DE Weitere Informationen dazu im WWW: http://ws2.theochem.uni-hannover.de/loccum.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Aug 24 23:14:00 EDT 1995 Date: Thu, 24 Aug 1995 23:06:21 -0500 From: Rob Batey To: MOL-DIVERSITY@LISTSERV.ARIZONA.EDU Subject: 95.10.21 1st Canadian Symp. Combinatorial Chem. SYMPOSIUM ANNOUNCEMENT: The "1st Canadian Symposium on Combinatorial Chemistry" will be held on Saturday, 21st October 1995 at Allelix Biopharmaceuticals Inc., Mississauga, Ontario. The symposium is a one-day intensive event, directed primarily toward the synthetic aspects of library development. The symposium is held on a strictly non-profit basis, but a nominal fee to cover registration costs / refreshments is included. Allelix Biopharmaceuticals is located within 10 minutes drive of TORONTO International Airport. ************************************************************** SPEAKERS: Jack Baldwin, Pharmacopeia, Inc. David Coffen, ArQule, Inc. "A Convergence of Combinatorial Chemistry and Automated Synthesis" Jonathan A. Ellman, University of California, Berkeley "Advances in the Simultaneous Synthesis and Screening of Organic Compound Libraries" Allan Ferguson, Tripos, Inc. Mark J. Kurth, University of California, Davis Clifford C. Leznoff, York University "The Use of Polymer Supports in Organic Synthesis - Historical Perspectives and Future Applications" John Nuss, Chiron Corporation "Articulating a General Strategy for the Solid-Supported Synthesis of Heterocycles: Applications to the Generation of Molecular Diversity" Michael R. Pavia, Sphinx Pharmaceuticals "Multiple Simultaneous Synthesis and It's Use In Drug Discovery." ************************************************************** Please inform colleagues who you think may be imterested in this conference. We request a response for registration by October 2nd. For further details of the Symposium and a registration form, contact: Prof. Rob Batey, Dept. of Chemistry, University of Toronto email: rbatey@alchemy.chem.utoronto.ca, tel: 416-978-5059 fax: 416-978-8775 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Sep 11 10:26:00 EDT 1995 Date: Mon, 11 Sep 1995 09:49:48 -0500 From: Arleen Somerville Subject: 95.10.22 Teaching Chemical Info Workshop To: Multiple recipients of list CHMINF-L TEACHING CHEMICAL INFORMATION - GETTING STARTED; A WORKSHOP A workshop, developed by the ACS Division of Chemical Information, will be presented during the Northeast Regional Meeting, American Chemical Society, Oct. 22, 1995, in Rochester NY. DATE: Sunday, October 22 TIME: 1:00 - 5:00 pm PLACE: Hyatt-Regency Hotel REGISTRATION FEE: No additional charge with meeting registration; $30.00 without meeting registration Participants will learn techniques and resources for teaching chemical information (both print and electronic). Topics include: . information skills to teach . suggestions for teaching specific sources/skills . sources for teaching materials . methods for keeping abreast of new resources . examples of successful programs (separate courses & integration into courses). . overcoming barriers to teaching chemical information Attendees will have the opportunity to share instruction ideas with other participants. The workshop will be presented by Ms. Arleen Somerville, University of Rochester, and Professor Adrienne Kozlowski, Central Connecticut University. Arleen Somerville teaches chemical information to both undergraduates and graduate students at the University and has published widely on this topic. She is currently editor of "The Chemical Information Instructor" column in Journal of Chemical Education. Adrienne Kozlowski has taught chemistry at Central Connecticut since 1971 , where she teaches a course on information and integrates information instruction into several courses. Both Arleen and Adrienne are members of the CINF Education Committee and of the ACS Division of Chemical Education. Adrienne served as Chairman of the Division of Chemical Education in 1994 and is an active contributor to the Biennial Conferences in Chemical Education. To obtain further information, contact Arleen Somerville. To register for the Workshop 1. To register for the Workshop as well as the Meeting, complete form provided with the program in the Aug. 28 issue of Chemical & Engineering News. (Please handwrite in your interest in attending the Workshop.) 2. To attend the Workshop without registering for the Regional Meeting, please make out a check for $30 to NERM 25 and send a note to: Arleen Somerville Carlson Library University of Rochester Rochester NY 14627-0236 Phone: 716/275-4465 FAX: 716/473-1712 ansv@dbv.cc.rochester.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Tue Aug 8 13:54:41 1995 Date: Tue, 8 Aug 1995 13:26:55 -0400 (EDT) From: Iosif Vaisman To: chemistry@ccl.net Subject: 95.10.22 Computational Molecular Biology Workshop at UNC-CH CAROLINA WORKSHOPS Computational Molecular Biology October 22 -- October 27, 1995 University of North Carolina at Chapel Hill This course is designed for scientists with limited prior experience in computational molecular biology. The topics to be covered include: biomolecular informatics and computer networks, protein and nucleic acid databases, protein and nucleic acid sequence analysis and alignment, 3D protein structure analysis and prediction, molecular modeling and dynamic simulations of proteins and nucleic acids, and structure-based drug design. The workshop will consist of the in-depth theoretical lectures and intensive hands-on laboratory sessions. The course will be taught at the training facility of the North Carolina Supercomputing Center, Research Triangle Park, North Carolina. CAROLINA WORKSHOPS are intensive hands-on courses designed to teach cutting edge methods in molecular biology and biotechnology. Four or five courses on different topics in molecular biology and/or biotechnology are offered each year. The courses are designed for novice students as well as for individuals with prior experience. All students benefit from in-depth interaction with instructors. To apply, send a curriculum vitae and a brief letter describing your research interests and their relevance to the Workshop. Applicants should contact the program office as soon as possible. Please indicate your complete mailing address and telephone/fax number. Application Deadline-September 7, 1995. Tuition - $ 1,200.00. Participation is limited to 15 people, please apply early. COURSE DIRECTOR: Alexander Tropsha, University of North Carolina at Chapel Hill INSTRUCTORS: Frank K. Brown (Glaxo-Wellcome) Wayne Litaker (UNC-Chapel Hill) Michael Mitchell (Becton-Dickinson) David C. Richardson (Duke University) Alexander Tropsha (UNC-Chapel Hill) Iosif Vaisman (UNC-Chapel Hill) For further information or to apply, contact: Dr. Wayne Litaker, Facility Director University of North Carolina at Chapel Hill Program in Molecular Biology & Biotechnology 402 Taylor Hall, CB 7100 Chapel Hill, North Carolina 27599-7100 TELEPHONE (919) 966-1730, FAX (919) 966-6821 Email Address: litaker@med.unc.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Thu Sep 28 10:16:00 EDT 1995 Date: Thu, 28 Sep 95 14:57:25 0000 From: Dr Herve TOULHOAT To: chemistry@www.ccl.net Subject: 95.10.23 Molec.Model. in Oil and Gas Sci Molecular Modeling in the Oil and Gas Sciences International Conference - October 23-24, 1995 - Rueil-Malmaison, France Venue and date This conference will be held at the Institut Frangais du Petrole, 1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, October 23, and Tuesday, October 24, 1995. Access A map of access and a pass to enter IFP will be sent with the letter of acknowledgement. Scientific Correspondent Seminar Secretariat Herve Toulhoat Yolande Rondot Fax: 33 (1) 47 52 70 22 Fax: 33 (1) 47 52 70 96 Institut Frangais du Petrole Institut Frangais du Petrole E-mail: herve.toulhoat@ifp.fr Administrative secretariat (Registration, payment, accommodations) Mrs Sonia Weisbecker Treasure Tours International (TTI) 15, rue de l'Arcade, 75008 Paris, France Tel : 33 (1) 42 65 05 69, Fax : 33 (1) 42 66 04 47. Registration Before September 22: FF 2,200 (VAT included) per delegate. After September 22: FF 2,500 (VAT included) per delegate. To register please complete the enclosed registration form and send it to the administrative secretariat with your payment. To be taken into account, the registration form must be accompanied by the corresponding payment. he registration fee covers attendance at the conference, the proceedings of the conference, the lunches and coffee breaks, the icebreaker reception and the dinner of the conference, and transportation from the hotels to the dinner and back. It does not cover the accommodations. Upon receipt of the registration form and corresponding payment, the administrative secretariat, TTI, will send each participant a letter of acknowledgment with a map of access to IFP and a pass. Accommodations Accommodations are not included in the conference registration fee. Indicate your category of hotel and the number of night(s) by means of the registration form enclosed. Hotel fees (continental breakfast included) Single room Double room Atria Novotel*** FF 400 FF 450 (including transportation to and from IFP each day) Le Cardinal*** FF 320 FF 390 Theses hotels are located in Rueil-Malmaison. A shuttle bus will ensure transportation from the Atria Novotel hotel to IFP in the morning and back in the evening, during the 2 days of the conference. On Monday 23 and Tuesday 24, the shuttle bus will leave the Atria Novotel at 8:30 am. The Cardinal hotel is located 10 min. walking distance. Any reservation request must be accompanied by a deposit corresponding to the total number of nights booked. In case of cancellation after September 22, or no-show at the hotel, the sum corresponding to one night will be kept by the administrative secretariat. Payment All fees are payable in French Francs only, - by check to the order of "TTI S.A./ IFP", - by credit cards: Visa, Eurocard-Mastercard, - by bank transfer to: Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, acount number 30938-80-00138006001 RIB 37. Participants are responsible for all bank charges. Conditions of cancellation In case of cancellation notified before September 22, 1995, total refund. After September 22, 1995, total refund less FF 300 withheld for administrative charges, and the sum corresponding to one night deposit at the hotel. All cancellations must be notified in writing to the administrative secretariat. Participants residing outside France should notify the administrative secretariat of their bank account number along with the full name and adress of the bank to which refunds should be made. Official Languages English and French will be the official languages. The papers can be presented in English or French (simultaneous interpretation provided). Texts of the conference The proceedings will be published after the conference, in a special issue of La Revue de l'Institut Frangais du Petrole. Each participant will receive one volume. For all additional orders please contact Editions Technip, 27 rue Ginoux, 75015 Paris, France ; tel.: (1)45 78 33 80, fax: (1)45 75 37 11. Visa Entrance to France still requires a visa from many countries outside the European Community. Please contact the French embassy or consulate in your country, or your travel agency, to check whether or not you will need a visa. Registration desk Sunday 22: Atria Novotel, from 4:00 pm to 7:00 pm (21 rue Edouard Belin, Rueil-Malmaison) Monday 23: IFP, from 8:00 am to 6:30 pm Tuesday 24: IFP, from 8:00 am to 5:00 pm Icebreaker reception You are cordially invited to the Icebreaker reception to be held at the Atria Novotel, on Sunday October 22, 1995, from 5:00 pm to 7:00 pm. Conference dinner A conference dinner will be held, for all participants, on Monday 23, in the evening. It is included in the registration fee as well as the transportation rom the hotels to the restaurant and back. Accompanying persons who wish to participate may register for an additional sum of FF 400 (including transportation) to the administrative secretariat.= Please mention it on the registration form. The conference at a glance: Sunday October 22 Monday October 23 Tuesday October 24 -------------------------------------------------------------------------------------------------- 8:00 am: opening of the 8:00 am: opening of the registration desk at IFP registration desk at IFP 9:15 am: papers 9:15 am: papers -------------------------------------------------------------------------------------------------- 12:30 pm: lunch 12:30 pm: lunch -------------------------------------------------------------------------------------------------- 4:00 pm - 7:00 pm: 2:00 pm - 6:30 pm: 2:00 pm: papers welcome and registration papers 4:30 pm: discussion at the Atria Novotel 8:00 pm: 5:30 pm: refreshments 5:00 pm - 7:00 pm: conference dinner icebreaker reception -------------------------------------------------------------------------------------------------- Institut Frangais du Petrole - BP 311 - 1 & 4 av.de Bois Preau - 92506 Rueil-Malmaison Cedex - France Tel: 33 (1) 47 52 60 00 - Fax: 33 (1) 47 52 70 00 - Telex: 634202 F Programme In correlation with the exponential growth of computer power availability, molecular modeling methods impose themselves at present a= s unique tools in all areas of chemical and physico-chemical research. These methods encompass computational quantum chemistry as we= ll as forcefield-based molecular dynamics and Monte Carlo simulations of statistical ensembles. Oil and gas technologies rely largel= y on a basic knowledge of specific chemical and physico-chemical processes at the molecular level. Therefore, they are primarily con= cerned with advances in molecular modelling methods. The purpose of the conference is to gather academic scientists and representati= ves from industrial research, in order to review the state of the art and to identify promising opportunities as well as present lim= itations. Sunday, October 22 4:00 pm - 7:00 Welcome and registration, Novotel Atria Hotel , 21 rue Edouard Belin, Rueil-Malmaison 5:00 pm - 7:00 Icebreaker, Novotel Atria Hotel Monday, October 23 8:00 am Welcome and registration at IFP 9:15 Welcome words 9:30 Opening Address by Dr B. Tissot, IFP Deputy General Manager 10:00 am Session 1: Catalysis 10:00 Review Conference: Theoretical Catalysis, by Prof. R.A. Van Santen, Eindhoven University of Technology 11:00 am coffee break 11:30 Support Effect in Partial Oxidation of Alcanes Catalysed by Vanadium Pentoxide, by D. Sayle and C.R.A. Catlow, The Royal= Institution of Great Britain, P. Nortier and M. A. Perrin, Rhtne- Poulenc 12:00 Accurate Prediction of Acidities at the DFT Level: Application to Solid Superacid Catalysts, by S. Clemendot, Total, and H. Toulhoat, IFP 12:30 pm lunch 2:00 pm Session 2: Phase Equilibria and Adsorption 2:00 Review Conference: Molecular Simulation of Fluid Phase Equilibria and Adsorption, by Prof. K. Gubbins, Cornell Univ= ersity 3:00 Simulations of Complex Fluids: from Methane to Long Chain Alkanes, by B. Smit, Shell 3:30 Applications of Molecular Modeling to the Study of Different Interaction Phenomena Involving Small Molecules (N2, O2, Rar= e Gases), by C. Mellot, Air Liquide 4:00 pm coffee Break 4:30 pm Session 3: Transport Phenomena 4:30 Review Conference: Molecular Level Simulations of Transport Properties in Molecular Fluids and Fluid Mixtures, by Prof. A= . Fuchs, CNRS/University Paris Sud Orsay 5:30 Adsorption of Paraxylene in NaY Zeolite: Localisation of Molecules, Interaction Energies and Diffusion Properties, by D.= Espinat, G. Schrimpf and B. Tavitian, IFP 6:00 Prediction of UV Oligomer/Monomer Blends Viscosities, by E. Pezron, Cray Valley 6:30 Shuttle bus to Atria Novotel Hotel 7:30 Shuttle buses from the hotels to the Conference Dinner 8:30 Conference Dinner 11:00 Shuttle buses to the hotels Tuesday, October 24 9:00 Conference on Computational Issues: Present Status of Computational Chemistry, and Tentative Extrapolations Based on= Expectation of High Performance Parallel Hardware and on Novel Developments in Computational Methods, by Prof. E. Clementi,= ULP Strasbourg 10:00 am Session 4: Materials to Their Limits 10:00 Review Conference: Atomistic Modelisation of Polymeric Materials Properties, by Prof. L. Monnerie, ESPCI Paris 11:00 am coffee break 11:30 Empirical Calculation of 13C NMR Chemical Shifts in Polymers by Multilinear Regression and Molecular Modeling, by P.S. d= a Silva Pinto, R.P. Eustache, and M. Audenaert, Elf Atochem, and J.M. Bernassau, Elf Sanofi 12:00 Predicting and Understanding the Elastic Properties of Polymers Using Atomistic Simulations, by M. Zehnder, ETH Z|rich 12:30 pm lunch 2:00 pm Session 5: Colloids, Additives, Lubricants 2:00 Review Conference: Old and New Phases in Colloid-Polymer Mixtures, by Prof. D. Frenkel FOM Institute for Atomic and = Molecular Physics, Amsterdam 3:00 Molecular Modeling Study of Organic Additives Suitable for Inhibition and Removal of Scale, by K. Schoffel, Norsk Hydro 3:30 Molecular Modeling of Asphaltenes, by I. Kowalewski, M. Vandenbroucke and A.Y. Huc, IFP, M.J. Taylor, TACIT, and J.L.= Faulon, Sandia National Laboratories 4:00 Copper Corrosion Mechanisms of Organopolysulfide Antiwear Lubricant Additives by A.M. Chaka, The Lubrizol Company, J. = Harris and X.P. Li Biosym Technologies Inc. 4:30 pm Round table discussion: Present and Future Roles of Molecular Modeling Techniques in Industrial R&D 5:30 pm refreshments BULLETIN D'INSCRIPTION / REGISTRATION FORM A retourner a / To be returned to : Treasure Tours International Ms Sonia Weisbecker 15 rue de l'Arcade - 75008 Paris - France Tel : 33-1 42 65 05 69 - Fax : 33-1 42 66 04 47 Participant / Delegate Nom / Family name : Prenom / First name : Entreprise / Company : Fonction / Position : Adresse / Address : Ville / City : Code postal / Zip Code : Province / State : Pays / Country : Tel : Fax : I - Inscription a la Conference / Registration to the Conference * S'inscrit a la Conference (2.200 FF avant le 22 septembre, 2.500 FF apres le 22 septembre) Registers to the Conference (FF 2,200 before September 22, FF 2,500 after September 22) * Inscrit une personne accompagnante au diner de la conference ( 400 FF) Registers an accompanying person to the conference dinner (FF 400) TOTAL 1 Souhaitez-vous des repas vegetariens ? / Do you prefer vegetarian meals ?  II - Hebergement / Accommodation Date d'arrivee / Date of arrival :...................................... Date de depart / Date of departure :............................... Hotels Rooms Price per night(a) # nights (b) Total deposit (a x b) Atria *** Single 400 FF Double 450 FF Cardinal*** Single 320 FF Double 390 FF TOTAL 2 Paiement / Payment En francs frangais seulement / In French francs only TOTAL 1 + 2 Par cheque a l'ordre de TTI S.A./IFP  By check payable to TTI S.A./IFP or Par virement bancaire / By bank transfer  Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, France Compte n0 / Account number: 30938-80-00138006001 RIB37 or Par carte bancaire / By credit card  Visa  Eurocard-Mastercard  Numero de la carte / Card number Date d'expiration / Expiration date. Date ......................................... Signature ........................................... ==================== ABSTRACTS =================== SESSION 1 : CATALYSIS Theoretical Catalysis R.A. van Santen Schuit Institute of Catalysis, Eindhoven University of Technology The current status of catalysis modelling theory with respect to its ulti= mate aim of an a priori design of a catalyst for a proposed reaction will= be evaluated. A second goal of theoretical catalysis is the development = of a kinetics modelling approach based on first principle elementary reac= tion rate, parameters. The main conceptual limitations to be overcome are the complexity of the = catalyst as well as the complexity of catalytic kinetics. Issues are the = mechanism of the reaction, the composition of the catalytic center under = reaction conditions and communication of catalytic reaction intermediates= through the catalytic system. On the other hand quantum-chemical calculations provide information on th= e stability and dynamics of molecular intermediates of elementary reactio= n steps of the catalytic reaction cycle. Using transition state theory re= action rate constants can be computed for a molecular model of a reaction= complex. Computed spectroscopic properties can be compared with experime= nt and hence the existence of an intermediate can be validified. A simila= r approach can be followed to model catalysts and compare their computed = physical properties with experiment. This comparative approach of experim= ent and theory has become especially useful due to advances in the develo= pment of catalytic model systems and in situ spectroscopic techniques. There are two situations where this methodology is highly successful: a. First principle calculations on organo metallic complexes and clusters= , representative of actual catalyst components or as models for catalyst = surfaces. b. Molecular mechanics simulations of the structured extended systems, ba= sed on (semi) empirical two-or three body potentials. Once potential parameters are available, statistical mechanical methods a= s Monte Carlo techniques, and Molecular Dynamics methods, can be applied = to predict the distribution of molecules over adsorption sites and to com= pute free energies of adsorption and diffusion constants. The accuracy of= the predictions of course depends on the quality of the potentials. Due to the availability of transition state search routines in several qu= antum-chemical computer codes, first principle transition state reaction = rates can now be computed from computed barrier height and vibrational fr= equencies. This implies that in principle all ingredients for the computa= tion of the overall reaction rate based on an analysis of the full cataly= tic cycle is possible. First principle reaction energy diagrams of cataly= tic reaction cycles have become available for a few catalytic reactions. The main reason for the increasing relevance of the theoretical model sys= tems to simulate catalytic behaviour is their closeness to the chemical r= eality. This is due to the availability of computer systems allowing for = large scale computing at reasonable cost. One foresees that in the near future the size of transition metal cluster= s to be used in first principle Density Functional Theory approaches will= increase from the current limitation of ~20 metal atoms to ~100 metal at= oms. A parallel development will be the possibility to do computations on= slabs representing transition metal surfaces with increasing unit cell s= ize. These developments are especially of importance to incorporate surfa= ce reconstruction and consequences of island formation in surface overlay= ers into catalytic theory. Whereas accurate first-principle quantum-chemical procedures are availabl= e, there are still questions on the accuracy of predicted transition stat= es and weak van der Waals bonding. An improved and more extended set of two-body and three-body potentials a= re needed for Molecular mechanics, Molecular Dynamics and Molecular Mecha= nics reaction studies of catalyst structure, adsorption and diffusion. Tr= ansition state rate theory methods have to be extended to study activated= diffusion as a function of concentration. Also quantum-dynamical correct= ions have to be developed for the many reactions that involve proton tran= sfer. A combination of molecular dynamics and quantum-mechanical procedur= es will have to be used to extend catalysis theory from the gas-solid int= erphase to the liquid-solid interphase. Support Effect in Partial Oxidation of Alkanes Catalysed by Vanadium Pent= oxide D.C. Sayle, C. Richard and A. Catlow Royal Institution of Great Britain M.A. Perrin and P. Nortier Centre de Recherches de Rh=99ne-Poulenc The monolayer-V2O5/TiO2 system has attracted widespread interest largely = due to its activity and selectivity as a partial oxidative catalyst [1,2]= =2E However, such supported oxide systems are inherently difficult to cha= racterise and the unsupported V2O5 exhibits much reduced activity and sel= ectivity. We propose that the enhanced catalysis of V2O5 will be attribut= able to the stabilisation of modified structures of the supported V2O5 an= d we therefore use atomistic simulation techniques (employing the MARVIN = code [3] to construct detailed models of monolayer V2O5 films on a TiO2 s= upport. These models suggest significant structural differences between t= he supported and unsupported V2O5: specifically the surface oxygen-oxygen= bond distances are observed to change by more than 0.3=81. Such structur= al modifications facilitate the stabilisation of surface oxygen vacancies= in the V2O5 with implications to the catalysis of such materials. These = oxygen vacancies are expected to occupy bridging oxygen sites as opposed = to vanadyl oxygen positions within the V2O5 lattice. Furthermore, the sor= ption of ethene on the supported and unsupported V2O5 suggests that the e= thene is able to approach much closer to the surface of the supported V2O= 5 which is reflected in a higher adsorption energy. (1) G. Centi, S. Perathoner, F. Trifiro, Research on Chemical Intermediat= es, 1991,15, 49. = (2) G.C. Bond, S. Flamerz, R. Shukri, Faraday Discuss. Chem. Soc., 1989, = 87, 65. = (3) D.H. Gay, A.L. Rohl, J. Chem. Soc. Faraday Trans., 1995, 91, 925 Accurate Prediction of Acidities at the DFT Level: Application to Solid S= uperacid Catalysts S. Clemendot Total H. Toulhoat IFP The acid catalysed cracking, isomerization and alkylation reactions of hy= drocarbons are among the most important in refining operations. "Superaci= ds" designate systems more acidic, in the Bronsted sense, than H2SO4. The= design of new superacidic systems can greatly benefit from the unprecede= nted chemical insight brought about by modern computational chemistry met= hods. The motivation of our research has been therefore to develop a syst= ematic methodology for accurately predicting acidities of model Bronsted = acids, both as a support in the interpretation of experimental results an= d as a search light for the synthesis of new superacid solids. The present paper deals with the opportunity to investigate and compare B= ronsted's acidities of model clusters in the frame of the Density Functio= nal Theory (DFT), as implemented in the program Dmol=CA(1). We rely on th= e acidity scale formed by the proton affinities in gas phase (PA), for wh= ich precise experimental data exist for a number of well defined molecula= r Bronsted acids. The PAs can be computed as the difference of total ener= gies between the acidic form AH and the anion A-. We looked first for the= computational strategy enabling the best restitution of experimental pro= ton affinites for the widest set of compounds: we achieved a root mean sq= uare deviation of 4 kCal.mol-1,with the correct ranking order, in the pre= diction of PAs for our "learning" set involving -XH groups with X=3DO,S, = Si and halogens. The optimal strategy we found, in terms of Dmol options,= can be outlined as: a)=CAGeometrical optimization of both neutral and an= ion clusters at the LDA level using DN basis (medium size mesh) with VWN = functional. b) Total energy calculation on optimized clusters with correc= ted-gradient functional (LYP-B88) using extended basis, DNP and fine size= mesh. Having thus gained confidence in the accuracy of the method, we ap= plied it to assess the PAs of model "unknown" systems. A PA of 317 kCal.m= ol-1 was found for the system H2SO4/HSO4-, which we arbitrarily took for = the upper outer limit for superacids. The "magic acid" system SbF5HF/SbF5= F- was consistenly evaluated at a PA of 291.9 kCal.mol-1. For clusters mo= deling Bronsted sites and their local environment in industrially importa= nt SiAl zeolithes we found results in agreement with previous HF (2, 3) a= nd DFT (4) studies, and particularly a dependance of the PAs with the Si-= O-Al angle. With models of sulfated zirconia surface sites, we observe fo= r the first time superacidity for the protons inherited from sulfhydric a= cid chemisorbed on Lewis sites associated with two paired O=3D vacancies = (PA =3D 297.9 kCal.mol-1). By contrast, the protons corresponding to wate= r molecules chemisorbed on a coordinatively unsaturated Zr4+ surface ion = are found slightly less acidic (PA=3D320-325 kCal.mol-1) than free H2SO4 = (thus not superacidic). This last result is also in agreement with previo= us theoretical studies on similar systems (5). Further studies will inclu= de other modified transition metal oxides and zeolithes. References: (1) Software distributed by Biosym Technologies Inc, 9685 Scranton Road, = San Diego, CA, 92121, USA. (2) Kramer G.J, De Man A.J.M., Van Santen R.A. J.Am. Chem. Soc. (1991), 1= 13, 6435-6441. (3) Redondo A., Hay P.J, J. Phys. Chem. (1993), 97, 11754-11761. (4) Stave M.S., Nicholas J.B. J. Phys. Chem. (1993), 97, 9630-9641. = (5) Babou F., Bigot B., Sautet P., J. Phys. Chem. (1993), 97, 11501-11509= =2E SESSION 2 : PHASE EQUILIBRIA AND ADSORPTION Molecular Simulation of Fluid Phase Equilibria and Adsorption K.E. Gubbins School of Chemical Engineering, Cornell University There have been substantial advances in the methodology of molecular simu= lation for phase equilibria in the last few years, and in the application= of these methods to more complicated fluids. These methods will be descr= ibed, together with some typical applications. The Gibbs ensemble Monte C= arlo method, developed in 1987, makes it possible to simulate two-phase f= luid equilibria for many systems without simulating the interface, and wi= thout having to calculate the chemical potential. As a result this method= is fast and accurate, especially for mixtures. Applications to fluids of= organic molecules, aqueous mixtures, and electrolytes will be described.= For some more complicated molecular fluids, such as polymers, the usual = Gibbs method fails, and special sampling methods are needed. Recent advan= ces in this area will be described, and examples given of applications to= mixtures of chain molecules and polymers will be given. Physical adsorption is a phase equilibrium between a bulk phase and an ad= sorbed phase; the simulation methods applied to bulk fluids can often be = applied to adsorbed systems, but may need some modification. Recent work = in this area will be surveyed, with an emphasis on phase transitions in p= ores. Recent work on capillary condensation, layering transitions and liq= uid-liquid equilibria in pores will be described. Simulations of Complex Fluids: from Methane to Long Chain Alkanes. B. Smit Shell Research B.V.Koninklijke/Shell-Laboratorium, = Recent progress in the simulation of complex fluids is discussed. It is s= hown that the use of recently developed Monte Carlo techniques allows the= simulation of systems that several years ago were considered impossible = to study via molecular simulations only. = This development is of importance as it is now possible to apply simulati= on techniques that used to be limited to systems containing small molecul= es, to systems which are relevant for petrochemical applications. In this= review, this development is illustrated by two examples of practical imp= ortance: the adsorption of alkanes in zeolites and the phase behaviour of= long-chain alkanes. Application of Molecular Modeling to the Study of Various Interaction Phe= nomena Involving Small Molecules (N2, O2, Rare Gases). C. Mellot and J. Lignieres Air Liquide P. Pullumbi and R. Guilard LIMSAG, Universite de Bourgogne Computational chemistry has over the past decade emerged as an efficient = tool to improve the fundamental understanding of the basic microscopic ph= enomena and to help solving industrially relevant problems. We report her= e some results of Molecular Mechanics (Dynamics), Monte Carlo and Density= Functional Theory calculations carried out on various molecular systems = in order to determine their adsorption or complexation properties. The BI= OSYM' s Molecular Modeling software have been used throughout our calcula= tions. In air separation processes such as the Vacuum Swing Adsorption process f= or oxygen production, one of the principal factors affecting the technico= -economical performances of the unit, besides the operating parameters, c= oncerns the equilibrium behaviour of the zeolitic adsorbent. The knowlegd= e of the adsorption isotherms is consequently essential in estimating the= performances of the material in terms of air component separation. Monte= Carlo simulations constitute the appropriate tool for correlating the mi= croscopic features of the zeolite with its macroscopic behaviour, and thu= s are a help to the design of materials with improved performances. The c= ritical approximation lies in the choice of the potential functions descr= ibing the adsorbant-adsorbate and adsorbate-adsorbate interactions. The r= esults of the calculations undertaken for O2 and N2 adsorption in silical= ite and CaX zeolites using Grand Canonical Monte Carlo (GCMC) method are = reported and compared to experimental data. The continued interest for the design of new macrocyclic ligands comes ma= inly from their use as models for protein-metal binding sites in biologic= al systems. Tetraazamacrocycle ligands are a class of macrocycles known f= or their ability to complex transition and non transition metallic cation= s and for their biological-like behaviour in coordination and transport o= f O2. Molecular Mechanics (Dynamics) and Density Functional Theory calcul= tations have been carried out on some metal complexes in order to investi= gate the structure-reactivity relationships. N-acetate (propionate) substituted macrocycles, particularly the tetraaza= macrocycles possessing four appended N-acetate (propionate) arms, allow a= n easy complexation of large metal ions. Although DOTA (DOTP) and TETA (T= ETP) have similar structures, experimental observations show that they wr= ap differently around the lanthanide ions. In order to explain these rema= rkable structural differences, the Electrostatic Molecular Potential has = been used as the reactivity index to describe the initial stage of intera= ction between the metal ion and the ligand. We discuss here the dependenc= e of the shape of the Electrostatic Molecular Potential on the size of th= e macrocycle and the length of the N-substituents. Binucleating ligands with two macrocyclic rings are of special interest b= ecause of the variable intermetallic distance depending on the size of th= e bridging molecule. The synthesis of bimetallic complexes having a well = defined intermetallic distance in order to allow an easy accomodation of = the O2 molecule with both metallic sites has proven to be a difficult tas= k. In a parallel experimental (ESR) - Molecular Mechanics study of the me= tal-metal separation distance as a function of the bridging molecule, an = overal agreement has been obtained indicating that Molecular Mechanics ca= lculations may be used as a support for designing new ligands having the = requisite features before investigating the experimental synthesis. SESSION 3 : TRANSPORT PHENOMENA Molecular Level Simulation of Transport Properties in Fluids and Fluid Mi= xtures A. Fuchs and B. Rousseau Laboratoire de Chimie-Physique des Materiaux Amorphes, Universite Paris-S= ud Transport properties in fluids can be studied at the molecular level. Thr= ee different methods exist which will be reviewed and discussed in this p= aper. Transport coefficients can be obtained by performing equilibrium mo= lecular dynamics and applying Green-Kubo formulae. They can also be calcu= lated by a non equilibrium method, introduced by Evans, based on the line= ar response theory. The third method consists in applying special boundar= y conditions to the system and to directly measure the transport coeffici= ent of interest once the system has reached its stationary state. The adv= antages and drawbacks of each method will be discussed, with a special em= phasis on the simulation of complex molecular fluids such as alkanes. Sim= ulating transport properties of such systems in a realistic way may requi= re very long (sometimes prohibitive) computer time. This is especially tr= ue for binary and ternary mixtures of rather complex hydrocarbon molecule= s. We shall also discuss semi-empirical approaches, based for instance on= the hard sphere theory, which might be used in connection with molecular= level simulations, in order to help in predicting transport properties o= f hydrocarbon fluid mixtures. Adsorption of Para-Xylene in NaY Zeolite: Localisation of Molecules, Inte= raction Energies and Diffusion Properties D. Espinat, G. Schrimpf and B. Tavitian IFP The properties of para-xylene adsorbed in zeolite Na-Y are studied by mol= ecular simulations. Constrained reaction coordinate minimizations are use= d to calculate the minimum energy path for the diffusion. The predicted a= dsorption site inside the supercage is found to be in good agreement with= neutron diffraction results. Extensive molecular dynamics simulations ar= e performed in order to study the behaviour of para-xylene as a function = of loading at temperatures above 500 K. As an important information for t= he interpretation of experimental data the distribution of the molecules = over the supercages is obtained. Due to the very long simulation runs the= diffusion coefficients of para-xylene in the model system are determined= with high accuracy. The diffusion coefficients obtained for low sorbate = concentration are close to the largest experimental values, which scatter= over more than two orders of magnitude. It is found that the diffusivity= decreases drastically with increased sorbate loading. Furthermore, the m= icroscopic details of the diffusion process are analyzed by the investiga= tion of site and cage residence times and by orientation correlation func= tions. The simulations reveal that site to site migration inside a superc= age is often associated with inversion of the orientation of the aromatic= plane. Modeling of UV Oligomer Properties E. Pezron and B. Magny Resin Division/Corporate Research, Cray Valley Possibilities and limitations of molecular modeling as applied to underst= and, predict and calculate UV oligomer and monomer properties are discuss= ed, on the basis of several case studies. A model has been developed to predict viscosities of oligomers and oligom= er/monomer blends. The model based on a classical scaling law for the mol= ecular weight dependence and on the Williams-Landel-Ferry (WLF) equation = for the temperature dependence leads to remarkable results. The model tak= es into account the monomeric composition, physical properties of oligome= rs such as glass transition and critical molecular weight and the intrins= ic glass transition of monomers. Calculations of refractive index of monomers have been performed by semi = empirical group contribution techniques. Two methodologies have been used= : one based on graph theory and one based on the Van Krevelen method. The= latter give better results for monomers and oligomer/monomer blend. Molecular dynamic simulations have been used to mimic the adhesion of oli= gomers onto plastics. SESSION 4 : MATERIALS Atomistic Modeling of the Properties of = Polymer Materials L. Monnerie and F. Laupr=90tre Ecole Superieure de Physique et Chimie Industrielles de Paris In the last ten years, there has been much development of the computer mo= deling of the properties of polymers. = In the field of crystal structures, polymers such as polyethylene and pol= ypropylene have been analyzed, and their elastic moduli have been determi= ned. = Concerning the more difficult problem of the amorphous state, a methodolo= gy has been worked out for building such states and for calculating their= properties, especially the permeability to gases such as He, O2 and N2. Local movements of polymer chains are also very important for understandi= ng the mechanical properties and rheological behavior. Various approache= s are possible, such as molecular dynamics, Brownian dynamics or kinemati= c analysis. Likewise, in the field of polymer mixtures, the computation of phase diag= rams is now possible. These different aspects of modeling will be described and discussed. Empirical Calculations of NMR 13C Chemical Displacements of Polymers by M= ultilinear Regression and Molecular Modeling P.S. da Silva Pinto, R.P. Eustache and M. Audenaert Elf Atochem, CERDATO J.M. Bernassau Elf Sanofi A multilinear regression method was used to create an empirical equation = for calculating NMR=CA13C chemical displacements of a family of rigid mol= ecules. The equation links NMR chemical displacement to a set of paramete= rs describing the topology, geometry and energy of the molecules. The geo= metry of this family of rigid molecules is described by using the MM2 for= ce field. The end result is an equation that can predict 13C chemical di= splacement with an accuracy of 2 ppm. The equation has been used to calc= ulate low-temperature NMR=CA13C spectra of molecules that are flexible at= room temperature. It is shown that there is good correspondence between= calculated spectra and experimental spectra obtained by solid NMR. Predicting and Understanding the Elastic Properties of Polymers Using Ato= mistic Simulation M. Zehnder ETH Zurich The prediction of elastic constants of both crystalline and amorphous Pol= ymers is of great technological interest. Using fluctuation methods, the = full matrix of the elastic constants of atomistic model polymers can be c= alculated with good precision. Due to the statistical nature of the strai= n fluctuations, the elastic constants converge quite slowly, requiring lo= ng computation times. A criterion was found, that allows to monitor the p= rogress of the convergence. The convergence itself could be significantly= improved by the inclusion of the stresses into the fluctuation formula. = The approach was tested on a variety of model systems, such as the Neares= t-Neighbour Lennard-Jones solid, crystalline Polyethylene and Polypropyle= ne, and amorphous Nylon and Polycarbonate. The temperature dependence and= the influence of small molecules to the elastic constants were studied. = In all cases a good agreement between calculated and experimental elastic= constants was found. SESSION 5 : COLLOIDS, ADDITIVES, LUBRICANTS Old and New Phases in Colloid-Polymer Mixtures D. Frenkel FOM Institute for Atomic and Molecular Physics The techniques that are needed to simulate complex liquids such as colloi= dal suspensions differ in some important respects from simulations of sim= ple molecular systems. For one thing, a truly atomistic approach is neith= er feasible nor useful. Rather, a "mesoscopic" description is more approp= riate. In such a picture, colloids are described as large, rigid "super-m= olecules". In the simplest situation, we can ignore the atomic nature of = the solvent. However, some effects of the solvent are of crucial importan= ce: one is the effect of polymeric additives on the suspension stability,= another is the effect of hydrodynamic interactions mediated by the solve= nt. In my talk, I will show how novel computer simulation techniques allow us= to simulate the phase behaviour of polymer-colloid mixtures. The simulat= ions predict that the phase behaviour in such systems can be quite differ= ent from that of simple molecular systems. A second aspect that is of gre= at importance in the study of liquids is the prediction of homogeneous an= d heterogeneous nucleation rates: here too, simulation techniques have be= en developed that make it possible to study, in detail, the steps leading= to crystal nucleation. Such simulations allow us to test existing theori= es. Molecular Modeling Study of Organic Additives Suitable for Inhibition and= Removal of Scale. = V. Bakken, L.A. Kristiansen and K. Sch=9Affel Norsk Hydro A.S., Research Centre Porsgrunn The problem of deposition of mainly inorganic chemical compounds caused b= y the presence or flow of fluids is well known in the oil industry, as we= ll as in other fields like gas field operations and desalination plants. = Attacking the problem of scale follows two main paths: one can use scale = inhibitors or scale dissolvers. In spite of their world-wide application,= the exact mechanisms behind their action are still not completely unders= tood. Although all additives are known to impose their influence via an i= nteraction with the crystal surface, their specific action seems to be ru= led by a large variety of mechanisms. For the design of more effective or= special-purpose additives, it is essential to have a better insight in t= he underlying mechanisms on a molecular level. Atomistic simulation techniques based on shell-model potentials are used = to model the morphology of BaSO4 and CaCO3 crystals, which are commonly e= ncountered in off-shore scale. The calculations show which crystal surfac= es are likely to dominate the morphology. The effect of two commercially = available scale inhibitors, diethylenetriaminepenta(methylenephosphonate)= and polyacrylate, on the growth rate of different crystal planes is mode= lled through the calculation of effective surface binding energies. Elect= ronic and steric requirements for effective scale inhibitors are given. I= n the case of CaCO3, heats of segregation of Mg2+ and Li+ ions to the cal= cite surfaces are calculated and their implication on crystal morphology = shown. For modelling the dissolution, a semi-quantitative study is conducted on = coordination compounds containing calcium ions and poly-dentate ligands s= uitable as sequestering agents for scale removal. The behaviour of the ca= lcium cation alone, as well as the complexes, in aqueous media, was exami= ned through forcefield calculations. Enthalpy and entropy effects for the= formation of metal ion chelate complexes were determined by means of ab = initio calculations. A wide range of possible chelating agents, including= different functional groups, were examined, their dissolution potential = characterized and when possible compared to experimental data. Molecular Modelling of Asphaltenes I. Kowalewski, M. Vandenbroucke, J. Taylor and J.L. Faulon IFP During this last decade asphaltenes, the heaviest fraction of petroleum, = have been the focus of much attention due to the potential production pro= blems during exploitation of oil fields caused by the viscous and floccul= ating nature of these products. = Molecular modelling by combining structure elucidation programs (XMOL and= SIGNATURE software) and molecular simulation programs (INSIGHT II/DISCOV= ER software provided by BIOSYM Technologies) offers new insights to inves= tigate the chemical structure of these asphaltene molecules. Starting fro= m an analytical data set, XMOL allows on one hand to define the asphalten= e chemical structure in terms of molecular groups and inter-group bonds, = to verify the consistency of these data and on the other hand to obtain a= 3D graphic representation. SIGNATURE generates construction files readab= le by INSIGHT II/DISCOVER. The building and the modification of the molec= ular system is performed using INSIGHT II (graphic molecular modelling pr= ogram). DISCOVER (molecular simulation program) calculates the minimum en= ergy of the most stable conformation(s). = We analysed BOSCAN asphaltenes (Venezuela) derived from a marine source-r= ock. The different steps of the molecular modelling procedure to tentativ= ely construct stable asphaltene moieties will be described. In addition, = the problems raised during the modelling procedure will be detailed, espe= cially the importance to well define the reticulation (cross-linking) of = the system in order to construct a realistic model. BOSCAN models with di= fferent cross-linking degrees will be shown. The conformational behaviour= of these models in a benzofuran solvent representing resin environment (= periodic lattice of identical sub-units) will be studied. Copper Corrosion Mechanisms of Organopolysulfide Antiwear Lubricant Addit= ives A.M. Chaka The Lubrizol Corporation J. Harris and X.P. Li Biosym Technologies, Inc. = Organopolysulfide lubricant additives which effectively passivate and pro= tect ferrous metals often corrode copper-containing metal alloys such as = bronze and brass. This is a serious limitation as ferrous and non-ferrous= metals are commonly used to fashion different parts of the same mechanic= al system. The ultimate goal is to minimize the corrosive behavior of th= e additives while preserving their effective wear protection performance.= In commercial organopolysulfides of the type R-(S)n-R, where n=3D2-6, t= he longer sulfide chains are known to be much more corrosive with respect= to copper than the shorter chains where n is equal to three or less. Cu= rrently little is known about the corrosion mechanisms involved which can= explain this difference in reactivity. We consider three hypotheses in an effort to determine why the corrosive = behavior of polysulfides dramatically increases when n is equal to four o= r greater: 1. The S-S bonds are weaker and hence more reactive in the longer poly= sulfides. 2. The longer polysulfides are more corrosive because they are capable= of removing copper = atoms from the surface via a chelation mechanism. 3. The steric bulk of the hydrocarbon side chains prevents the shorter= polysulfides from = reaching and subsequently corroding the copper surface. In this study we present some of the first results using a new density fu= nctional program, Fast_Structure, based on the Harris functional. These r= esults are compared with Kohn-Sham density functional theory with and wit= hout nonlocal gradient corrections, as well as post Hartree-Fock results = at the MP2 level. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From flores@siam.org Fri Jan 27 10:09:14 1995 Date: Fri, 27 Jan 95 10:05:57 EST Message-Id: <9500277912.AA791230159@siam.org> To: chemistry-request@oscsunb.ccl.net Subject: 95.10.23 SIAM Annual Meeting (Charlotte, NC) 1995 SIAM Annual Meeting October 23-26, 1995 Adam's Mark Hotel Charlotte, North Carolina CALL FOR PARTICIPATION The 1995 SIAM Annual Meeting will focus on computational science and engineering -- its applications, and the interdisciplinary interactions that yield new perspectives on research, education, and the contribution of mathematics to science and industry. The meeting will highlight the role of mathematics and computation in the areas of control of large systems, environmental modeling, multi-disciplinary design optimization, and biology and chemistry. The meeting will also emphasize the role of numerical algorithms and software in computational science and engineering. The ever-increasing role of computation in these fields has led many institutions to install interdisciplinary degree programs that focus on computational science. TOPICS AND INVITED PRESENTATIONS Control of Large Systems Some Results and Some Open Questions in the Control of Distributed Systems J.-L. Lions, College de France Computational Science and Engineering Education Experience with Electronic Textbooks for Computational Science and Parallel Programming Education Dennis Gannon, Indiana University, Bloomington (Title to be determined) Gene H. Golub, Stanford University Computational Chemistry/Biology Mathematics Problems Suggested by Computational Statistical Mechanics Hans C. Andersen, Stanford University The Topology of DNA De Witt Sumners, Florida State University Multidisciplinary Design Optimization Industrial Strength Optimization Paul D. Frank, Boeing Computer Services Numerical Algorithms Computing Fluid Flows in Complex Geometry Marsha Berger, New York University Environmental Modeling Adaptive Projection Methods for Low Mach Number Flows John B. Bell, Lawrence Livermore National Laboratory Minisymposia Minisymposia are sessions consisting of four presentations on a single topic that is consistent with the meeting themes. Following is a partial list of minisymposia and organizers: Finite Element Methods in Mechanics Susanne C. Brenner, University of South Carolina, Columbia Topology of Macromolecules De Witt Sumners, Florida State University Molecular Dynamics Tamar Schlick, New York University Computations in Image Reconstruction and Restoration Robert J. Plemmons, Wake Forest University Numerical Solution of Optimal Control Problems Ekkehard W. Sachs, Universitat Trier, Germany Multidisciplinary Design Optimization Natalia Alexandrov, NASA Langley Research Center Are You Interested in Organizing a Short Course? SIAM short courses provide introductions to a timely topic in mathematics, scientific computing and their applications. Short courses are typically one- day long, and are designed to complement one of the meeting themes. Proposals to organize a short course for this meeting, are subject to approval by the organizing committee and SIAM. To obtain a short course proposal form and guidelines, send your request by e-mail to meetings@siam.org. Proposals are due by April 14, 1995. How to Contribute You are invited to contribute a presentation at the SIAM annual meeting in one or more of the following formats: Contributed Presentations in Lecture or Poster Format A lecture consists of a 12-minute presentation with an additional three minutes for discussion. A poster presentation consists of the use of visual aids, such as 8-1/2" x 11" sheets, mounted on a 4'x6' poster board. A poster session is two hours long. Each contributor must submit a brief abstract not exceeding seventy-five words on a SIAM abstract form. Deadline for submission of abstracts: May 15, 1995. Contributed Minisymposia A minisymposium consists of four 25-minute presentations with an additional five minutes for discussion. Prospective organizers are asked to submit a proposal consisting of a title, a description (not exceeding one-hundred words), and a list of speakers and titles of their presentations. Each minisymposium speaker must submit a seventy-five word abstract. Proposals to organize a minisymposium are encouraged, but not limited to be in line with the main conference themes. Deadline for submission of minisymposium proposals: April 14, 1995. Electronic Mail Response and Submission To obtain an abstract form and a minisymposium proposal form, and to submit your abstracts and minisymposium proposals by electronic mail, send your requests and submissions to meetings@siam.org. Plain TeX or LaTeX macros are available. You may continue to submit abstracts in hard copy form if you wish. Mail it to SIAM, Attention: Conference Department, 3600 University City Science Center, Philadelphia, PA 19104-2688. Organizing Committee Danny C. Sorensen (Chair) Rice University John E. Dennis, Jr. Rice University Carl T. Kelley North Carolina State University Barbara L. Keyfitz University of Houston Ahmed H. Sameh University of Minnesota, Minneapolis L. Ridgway Scott University of Houston Daniel D. Warner Clemson University [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Jul 3 06:32:56 1995 From: Date: Mon, 03 Jul 1995 12:15:03 +0100 (MET) Subject: 95.10.24 School on Medicinal Chemistry To: chemistry@ccl.net There are a few places left in the IVth School on Medicinal Chemistry (see below for full information). The school is primarily meant for research chemists in pharmaceutical industry wishing to update their knowledge in pharmacology, toxicology and new trends in drug design. If you are interested, please send a fax to Mrs. F.J. Velthorst LACDR PO Box 9502 2300RA Leiden The Netherlands fax 31-71-274277 to register or for further information 24-27 October 1995, Noordwijkerhout, The Netherlands IVth LACDR SCHOOL ON MEDICINAL CHEMISTRY COURSE OUTLINE The development of new drugs has become largely dependent on a deeper understanding of human (patho)physiology. Nowadays, pharmacology and toxicology, both in vitro and in vivo, are essential to exploit fundamental knowledge for the development of drug candidates. As a consequence, both disciplines are more and more applied at an early stage of drug design to guide synthetic strategies. The course comprises basic and advanced aspects of lead finding, pharmacology and toxicology to provide research chemists in the pharmaceutical industry with the appropriate background for their daily practice. Topics include the impact of new research fields and techniques, such as molecular biology and molecular modelling, on drug research, as well as a thorough introduction in pharmacodynamics, pharmacokinetics and molecular toxicology. New in the 4th School will be the topic of COMBINATORIAL CHEMISTRY and molecular diversity. In addition, three case histories will give a flavour of chance and strategy in drug development. Essential to the course is a workshop-like case-study ('the design of a new drug') in which all participants are actively engaged. Acclaims from participants to the previous schools: excellent documentation...; case-study very useful....; very clear review of drug research today....; lectures very good....; beyond expectation....; intellectually most stimulating. COURSE DIRECTION Prof.dr. H. Timmerman, Director of Research Leiden/Amsterdam Center for Drug Research Head Department of Pharmacochemistry, Faculty of Chemistry, Vrije Universiteit Amsterdam, The Netherlands. His research programme mainly concerns the different histamine receptors and their ligands. He is a member of the editorial boards of several international journals and editor of the series Pharmaco- chemistry Library (Elsevier) and Methods and Principles in Medicinal Chemistry (VCH). Dr. A.P. IJzerman Associate Professor, Division of Medicinal Chemistry, Leiden- /Amsterdam Center for Drug Research, Leiden University, The Netherlands. Dr. IJzerman supervises the receptor research group at the Center, and is involved in research on purinergic receptors and drug design. He has ample experience in modern techniques to study ligand-receptor interactions, such as molecular model- ling/computer graphics. He is a referee to major international journals in pharmacology, medicinal chemistry and pharmaceutics. REGISTRATION INFORMATION The course will be held at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. Tel. 31 2523 77106. Hotel accommodation: A number of fully equipped single rooms have been reserved at the Congress Center. Fee Individuals: Hfl. 2.500,-. This includes course documentation, mid-session refreshments, lunches, dinners and hotel accommodation with breakfast (3 nights). Group fee: Hfl. 2.500,- for the first participant and Hfl. 2.250,- for the second and following participants from the same organization. Ph.D. students: Up to five Ph.D. students may attend the course for a reduced fee. A statement of the supervisor acknowledging the status of Ph.D. student should accompany the registration form. Registration and payment: It is advised to forward the registration form as soon as possible in view of the limited course capacity of 25 participants. Confirmation of registration will be returned upon receipt, together with an invoice for the course fee. Registration will not be final until payment is received. The organization reserves the right to cancel the course should the number of registrations be lower than 12. Notice of cancellation, with a full refund, will be given before September 1995. Cancellations: Cancellations with a full refund may be made until September 1, 1995. Cancellations between September 1 and October 1, 1995: 50% refund. No refund is possible on cancellations received after this date. Substitutions may be made at any time. The official language of the course is English. COURSE PROGRAMME Tuesday, October 24, 9.30 - 10.00 Registration Pharmacology 10.00 - 11.00 Mathematics of receptor-ligand interaction dr. A.P. IJzerman, Leiden, NL 11.15 - 12.15 Receptor binding in industrial perspective dr. M. Tulp, Weesp, NL 13.30 - 14.30 Signal transduction and second messengers prof.dr. A. Bast, Amsterdam NL 14.30 - 15.30 Selection of pharmacological models dr. C.L.E. Broekkamp, Oss, NL 16.00 - 17.00 Molecular biology in drug design dr. R. Leurs, Amsterdam NL 20.30 - 21.30 Case history 'anti-migraine agents' dr. F.P. van de Wijngaert, Zeist, NL Wednesday, October 25 Pharmacology (cont). 9.00 - 10.15 Clinical pharmacology: what happens to your molecule? prof.dr. A.F. Cohen, Leiden, NL 10.45 - 11.30 Case study in drug design: introduction dr. N. de Hoog, Haarlem, NL 11.30 - 12.30 The concept of drug selectivity prof.dr. H. Timmerman, Amsterdam,NL 13.30 - 17.30 Case study in drug design participants 20.30 - 21.30 Case history 'Omeprazole' dr. P. Lindberg, Molndal, Sweden Thursday, October 26 Fate of drugs 9.00 - 10.30 Introduction to the pharmacokinetics of drugs dr. W. Meuldermans, Beerse, B 11.00 - 12.00 Toxicology in industry dr. W. Coussement, Beerse, B 12.00 - 13.00 In vitro toxicology in drug research prof.dr. G.J. Mulder, Leiden, NL Lead finding and optimization 14.30 - 15.30 Combinatorial chemistry prof.dr. H.C.J. Ottenheijm, Oss, NL 16.00 - 17.00 Screening of biological materials dr. C.J. Latham, Slough, GB 20.30 - 21.30 Case history 'neuromuscular blockers' dr. L. van den Broek, Oss, NL Friday, October 27 Lead finding and optimization (cont.) 9.00 - 10.00 3D-databases in drug design dr. S. van Helden, Oss, NL 10.30 - 11.30 Molecular modeling in drug design prof.dr. J. Tollenaere, Beerse, B 11.30 - 12.30 Novel targets for drug design prof.dr. F. Nijkamp, Utrecht, NL 14.00 - 16.00 Case study in drug design: presentation participants REGISTRATION FORM IVth LACDR School on Medicinal Chemistry 24-27 October 1995 Name: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Organization: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Position: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Postal Code:. . . . . . . . . . . . . . . . . . . . . . . . City: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . State/country:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Telephone:. . . . . . . . . . . . . . . . . . . . . . . . . Telefax:. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date of arrival: Date of Departure: Signature: Return by fax or regular mail to: LACDR-Secretariat, c/o Mrs. F.J. Velthorst, P.O. Box 9502, 2300 RA Leiden, The Netherlands Phone 31 71 274341; Fax 31 71 274277 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri Jul 14 15:40:20 1995 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9507141625.AA00640@smb.chem.niu.edu> To: chemistry@ccl.net Subject: 95.11.01 2nd Electronic Comp.Chem.Conf. (ECCC-2) SECOND ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC-2) Nov. 1, -- Nov. 30, 1995 We wish to invite all members of the Computational Chemistry community to participate in the Second Eelectronic Computational Chemistry Conference. This conference will be held entirely on the Internet, making use of the World-Wide Web for distribution of papers and discussions. The conference will cover all areas of computational chemistry, from electron structure to molecular modeling, to molecular dynamics, to protein folding to use of comuters in chemical education. Submitted work will be of two kinds: (1) papers that will be reviewed for publication in the official proceedings of the ECCC-2 (format of the publication has not yet been determined, but further detail will follow in the near future) and (2) posters that will not be published. This format allows for an official record to be made and allow preliminary work to presented as well. Please note that we will allow only 100 papers or posters in ECCC-2. IMPORTANT DATES: September 29, 1995 - Abstracts of Papers due October 2, 1995 - Registration Opens October 25, 1994 - Final papers due November 1, 1994 - Conference Begins November 30, 1994 - Conference Ends Complete instructions and information are avaiable at URL: http://hackberry.chem.niu.edu/ECCC2/ ECCC-1 was a tremendous success and we trust ECCC-2 will prove to be an exciting scientific event. If you have any questions or comments, please contact me at smb@smb.chem.niu.edu or admin@hackerry.chem.niu.edu Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 ----------- Update Oct. 10, 1995 ----------- The Second Electronic Computational Chemistry Conference will take place from Nov. 1 - 30, 1995. There will be 65 papers covering a wide cross-section of computational chemistry. The conference will be held entirely on the Internet. You can access the conference in two ways. If you do not wish to partake in the discussions, which will be handled by www forms (and not via email), you can get to the conference home page at http://hackberry.chem.niu.edu/ECCC2/homepage.html If you do wish to also participate in the discussions, please register for the conference at http://hackberry.chem.niu.edu/cgi-bin/discuss.cgi This address will also be your entrance into the conference after you register. Please note that the conference officially begins on November 1, 1995. On that date, the full text of the papers will be released. Right now, we are making available only the abstracts. Information on the conference can be obtained at http://hackberry.chem.niu.edu/ECCC2/ Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Sep 22 18:53:00 EDT 1995 From: Dragan Vuckovic Subject: 95.11.03 HyperChem Workshop To: chemistry@www.ccl.net Date: Fri, 22 Sep 1995 18:44:44 -0400 (EDT) ANNOUNCEMENT: Hypercube, Inc. presents an Introductory HyperChem Workshop on Computational Chemistry November 3-5, 1995 University of Guelph Guelph, Ontario, Canada HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is $895 US (Academic and Government discount price is $ 695 US). For early registration (before October 20) the price is $ 795 US ( $ 595 US - academic). A limited number of special student discount fees at $ 295 US is available. This covers the cost of course materials, coffee, lunches and banquet dinner, and a PC to work on for the duration of the course (each participant will have their own machine). The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the University of Guelph (O.V.C. Computer Lab, Room 2500), Guelph, Ontario, Canada. Reasonably-priced hotel accommodation is reserved for you at College Inn (on campus) should you wish. Also, please note if you are disabled or if there are any special food requirements. Workshop Instructors Dr. Neil S. Ostlund, Hypercube, Inc., Waterloo, Ont. Canada. Dr. Kenneth J. Tupper, Applied Research Corporation, Landover, MD USA Dr. Dragan Lj. Vuckovic, Hypercube, Inc., Waterloo, Ont. Canada. Registration To register for the course, please complete the form and return as soon as possible to: Dr. Dragan Lj. Vuckovic Hypercube, Inc. Unit 7, 419 Phillip Street Waterloo, Ont. Canada N2L 3X2 e-mail: vuckovic@hyper.com Tel. (519) 725-4040 Fax: (519) 725-5193 REGISTRATION FORM HyperChem Workshop on Computational Chemistry Guelph, Ontario, Canada November 3-5, 1995 Please reserve ____ spaces for the above workshop. NAME ______________________________________________________ ORGANIZATION ______________________________________________ POSITION __________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. ____________ FAX _____________ E-MAIL _________________ Fees payable in advance: I enclose a check for $__________ US Please make your check payable to Hypercube, Inc. Please invoice me: Purchase Order Number __________________ VISA Card No: ____________________________ Exp. Date: _________ Cardholder: ________________________________ SIGNATURE ______________________ DATE ___________________ *Cancellation: If a participant cancels on or before October 27 (a week before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after October 27, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Thu May 11 18:57:07 1995 Date: Thu, 11 May 95 17:34:51 -0500 From: jerzy@tiger.jsums.edu (Jerzy Leszczynski) To: CHEMISTRY@ccl.net Subject: 95.11.03 Current Trends in Computational Chemistry Dear Colleague: We are pleased to announce the 4th conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University will cover all areas of Computational Chemistry as well as Quantum Chemistry. The local host of the conference is US Army Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 3 & 4, 1995. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for registration and abstract submission is October 1, 1995. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. INVITED SPEAKERS Martin Head-Gordon University of California Berkeley "Linear Scaling Self-Consistent Field Calculations:Progress and Prospects" Kendall Houk University of California Los Angeles "Theoretical Studies of Aromatic Molecules: From Cn through Octapyrroles" Andrew Komornicki Polyatomics Research Institute TBA Alfred H.Lowrey Naval Research Laboratory "Theoretical Linear Solvation Energy Relationships for Properties of Energetic Materials" Vincent B.McKoy California Institute of Technology "Studies of Electron-Molecule Collisions Using Parallel Computers" William H.Miller University of California Berkeley "Quantum Theory of Chemical Reaction Rates" Vincent Ortiz University of New Mexico TBA Eiji Osawa Toyohashi University of Technology "Further Developments in Conformational Space Search" Paul v.R. Schleyer Universitat Erlangen-Nurnberg "Details of Neighboring Group Participation Revealed" Isaiah Shavitt Ohio State University "Multirefence Methods in Electronic Structure Theory" Jeffery Skolnick Scripps Research Institute "Prediction of Protein Structure" John Stanton University of Texas at Austin "Overwiew of the Equation-of-Motion coupled Cluster Methods" Don Truhlar University of Minnesota "Solvation Effects on Chemical Structure, Equilibria, and Reactivity" Registration form: 4th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 3 & 4, 1995, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 2. If you wish to present a poster, please indicate the title below. All abstracts are due September 15, 1995 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 3. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before October 1, 1995, $125.00 $------- Registration fee thereafter, $ 175.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1995. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Fri May 5 11:53:14 1995 Date: Fri, 5 May 95 10:16:37 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) To: CHEMISTRY@ccl.net Subject: 95.11.06 2nd Electronic Computational Chemistry Conference Preliminary Announcement of the 2nd Electronic Computational Chemistry Conference (ECCC-2) Following on the overwhelming success of the First Electronic Computational Chemistry Conference, held in Novemeber 1994, which attracted 74 papers and over 325 participants, we are pleased to announce that the Second ECCC will be held November 6 - December 1, 1995. This will be an electronic conference devoted to any and all aspects of computational chemistry - from ab initio calculations to drug design to molecular dynamics, etc. As before, this conference will be held entirely on the Internet, this time exclusively through the World-Wide Web. We have designed a new interface to the conference, eliminating the need for email. Discussions of the papers will proceed using a form-based interface. This system allows each participant total control over what messages to read and eliminates the mass mailings that slowed down ECCC-1. We also plan on mirroring the conference in Europe to assist access for our European participants. Complete instructions on how to register, prepare an abstract and submit a paper will be announced in June. Those of you who would like to participate should make sure to obtain a recent WWW browser, such as Netscape 1.1b3 or Mosaic 2.6 in preparation of the conference. Complete instructions on how to configure these browsers for the ECCC will be forthcoming. We have not yet finalized plans on publishing the proceedings of ECCC-2 but we are committed to publishing them in some form. We are happy to recieve any suggestions or comments on this issue. For your information, publication of the Proceedings of the First ECCC on CDROM is expected in August 1995. Further information will be announced through the Computational Chemistry List, CHEMINF-L, and on the NIU WWW server (http://hackberry.chem.niu.edu:70/homepage.html) or feel free to contact me (Steven Bachrach) directly with your questions and comments at smb@smb.chem.niu.edu We look forward to another exciting conference in November! Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Feb 13 08:53:36 1995 Date: Mon, 13 Feb 1995 16:21:08 +0330 From: "E.TAJKHORSHID" To: chemistry@ccl.net Subject: 95.11.06 12th Iranian Congress of Physiology and Pharmacology >> 12th IRANIAN CONGRESS OF PHYSIOLOGY AND PHARMACOLOGY << Organized by the Iran University of Medical Sciences in Collaboration with Iranian Society of Physiology and Pharmacology Tehran (Iran), November 6-9, 1995 ****************************************************************************** Dear Colleague: The organizing committee of the 12th ICPP is honored to invite you to participate actively in this meeting. ****************************************************************************** TOPICS (Code): 1) Adverse Drug Reactions (100) 2) Aging (Gerontology) (101) 3) Autonomic Nervous System (102) 4) Biochemistry (103) 5) Biophysics and Biomedical Engineering (104) 6) Biopharmaceutics and Pharmacokinetics (105) 7) Blood and Blood Components (106) 8) Cancer and Neoplasia (107) 9) Cellular and General Physiology (108) 10) Central Nervous Systenm (109) 11) Chemotherapeutic Agents (110) 12) Clinical Pharmacology and Therapeutics (111) 13) Comparative Physiology (112) 14) Developmental Pharmacology and Toxicology (113) 15) Drug Interaction (114) 16) Endocrine System and Reproduction (115) 17) Environmental and Exercise Physiology (116) 18) Enzymes and Enzyme Regulation (117) 19) Ethnopharmacology (118) 20) Gastrointestinal Pharmacology (119) 21) Genetics (120) 22) Heart and Circulation (121) 23) Immunology and Immunopharmacology (122) 24) Inflamnmation and Anti-Inflammatory Agents (123) 25) Local Hormones and Autocoides (124) 26) Membrane and Transport (125) 27) Nutrition (126) 28) Pathobiology (127) 29) Pharmaceutical Chemistry (128) 30) Pharmacognosy (129) 31) Receptor and Molecular Pharmacology (130) 32) Renal Physiology and Pharmacology (131) 33) Respiratory System (132) 34) Toxicology (133) 35) Veterinary Physiology and Pharmacology (134) ****************************************************************************** Free communications will be presented solely as poster presentation. Abstract deadline: MAY 31, 1995 Deadline for abstract submission: April 30, 1995 Language: English / Farsi ------------------------------------------------------------------------------ Registration Form Title: Prof/Dr/Mr/Mrs/Miss/Ms Complete Name: Sex: Degree: Institutional Affiliation: Position Held: Mailing Address: Presenting: Poster ( ) Seminar ( ) Workshop ( ) None ( ) Category Code as appeared in the topic list: 1st. Choice [ ] 2nd Choice [ ] Registration Fees: Prior to June 31, 95 300 US$ ( ) After June 31, 95 400 US$ ( ) Student* 150 US$ ( ) * Please enclose proof of your student status. Payments: Please draft the registration fee, payable to: Prof. Massoud Mahmoudian, Secretary of 12th ICPP, in Bank Melli Iran, Eskan branch, Code 271, Tehran,IRAN and mail the receipt with the registration form to the congress secretary. ------------------------------------------------------------------------------ Just for visa applicants: Father's name: Date and place of birth: Nationality: Occupation: Passport No.: Date & place of issue: Exp. date: Place where visa to be issued: Duration of staying in IRAN: ////////////////////////////////////////////////////////////////////////////// ------------------------------------------------------------------------------ You may fill and email the registration form (and your abstract) to: MASMAH73@IREARN.BITNET ------------------------------------------------------------------------------ For further information contact: Prof. M. Mahmoudian Secretary of the Congress, International Relations Dept., Iran Universioty of Medical Sciences, P.O.Box 15875/6171, Tehran, IRAN FAX: +98-21-8016207 E-MAIL: MASMAH73@IREARN.BITNET [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From amber-request@cgl.ucsf.EDU Thu Aug 31 14:34:00 EDT 1995 Message-Id: <9508311752.AA22756@doe.ernet.in> Date: Thu, 31 Aug 95 14:01:50 +0530 From: Mrigank To: amber@cgl.ucsf.EDU Subject: 95.11.06 Natl. Workshop on Computer-Aided Protein Design NATIONAL WORKSHOP ON COMPUTER AIDED PROTEIN DESIGN ================================================== (November 6-10, 1995) Organized by Bioinformatics Centre, Institute of Microbial Technology Chandigarh. 160 014 THE THEME --------- Protein engineering, though originally conceived as a realm of molecular biology is now as multidisclipinary approach to the study of biological systems. Structural Biology and Molecular Biophysics are some of them. Though there is a many fold increase in the pace at which 3-D structures of proteins are now available, the protein sequences far outnumber it. Although the ultimate goal of all "protein engineers" is the prediction of 3-D structure from a given sequence, present day aims are somewhat more modest, like to find out what if a residue is replaced or deleted in a protein. This necessitates the usage of tools of Compu tational Chemistry, a field that has seen very rapid growth of late. The idea of this workshop is to familiarize the participants with the state of art in this area and to make them appreciate as to what information can one glean out from the information available with molecular biologists or biophysicists and with what degree of confidence and caution should it be used. What information does one get from just the protein sequence? How well can one predict the effect of mutations on proteins with known structure ? How and what kind of ideas can one get from structure to introduce desired properties into a protein? These will be the some of the questions the workshop will attempt to enlighten. Topics to be covered: -------------------- o Sequence Analysis o Protein Secondary/Supersecondary Structure o Homology Based Protein Modeling o Molecular Dynamics/Simulated Annealing o Genetic Algorithms o Graphic Representation of Protein Structure o Conformational Analysis Who Should Apply? ---------------- Biotechnologists, Molecular Biophysicists, Molecular Pharmacologists, Structural Biologists actively involved in R & D in the area of protein engineering/protein modeling. The workshop will be useful from research scholars to senior scientists working in academic institutions or industries. How To Apply? ------------ Applicants should send their application along, brief resume, and a statement of purpose briefly describing how this workshop will be useful to their research work. REGISTRATION ------------ Registration Fee: Academic: Faculty Rs. 500/- Students Rs. 300/- Industry: Rs. 3000/- Last Date: Applications must reach before September 20, 1995. Accommodation: Applicants needing accommodation must send request along with registration form. Travel Assistance: No travel assistance will be provided to the participants. TA/DA must be met by the participants' own sources. Number of Participants: There will be maximum of twenty(20) participants. ORGANIZING COMMITTEE -------------------- Dr. C. M. Gupta Chairman Dr. Amit Ghosh Co - chairman Dr. Naresh Kumar Member Dr. G. Sahn Member Dr. R. M. Vohra Member Mr. C. R. Suri Member Mr. G. P. S. Raghava Secretary Mr. Bijay Singh Member Dr. Mrigank Member REGISTRATION FORM ----------------- NATIONAL WORKSHOP ON COMPUTER AIDED PROTEIN DESIGN 1. Name (Mr./Ms).................................... 2. Designation ......................................... 3. Department/Institute........................... ...................................................................... 4. Address for communication............... ...................................................................... ...................................................................... 5. Telephone No. & Fax No...................... 6. Whether accommodation required ..... Date............... Signature of the candidate N.B. Please include your resume and statement of purpose with this form. Please do not send registration fee with this form. Registration fee would be procured from applicants selected for workshop after selection. THE CENTRE ---------- Bioinformatics Centre(BIC) at IMTECH was established in 1987 by Department of Biotechnology, Govt. of India. The objectives of the Centre is to create the infrastructure in the field of protein engineering and protein modeling. The resources available at the Centre includes : Hardware: DEC Alpha workstations (one DEC 3000/600 and seven DEC 3000/300LX) , PCs (Two 486, one 386, two 286) and one MicroVax II system. Software: AMBER , RasMol, MidasPlus, X-plor, MicroGenie, GMAP, DNAOPT, Cang, Hpat, DNASIZE, CPSSD, CONFang, GAMESS, BOSS, Modeller, etc. Databases: PDB, ATLAS (PIR,NRL_3D,ALN), CODONtab, RESTseq, Cang, Hpat, PROSITE, Rotamer Library(Dunbruck and Karplus), DSSP etc. Communication and other facilities: All the systems in the Centre are networked using TCP/IP on a ethernet. E-mail, access to internet, literature search etc. THE CITY -------- Chandigarh offers a rich fare of places of tourist interest such as the Rock Garden, Pinjore Garden, Botanical Garden and Sukhna Lake. The weather here in November is very pleasant (temperature 15o-25oC). Chandigarh is well connected by bus/Train/Air from Delhi. Many trains pass Via Ambala which is about 45 Km away from Chandigarh. There is frequent bus service between Ambala and Chandigarh. CORRESPONDANCE -------------- G. P. S. Raghava, Coordinator Bioinformatics Centre. Institute of Microbial Technology Sector 39 A, Chandigarh-160 014. Phones: 0172-690004, 0172-690908, Telex: 0395-7369-IMT-IN Gram : IMTECH Fax : 0172-690585, 0172-690632 ______________________________________________________________________________ There will be opportunity for venders to advertize and demonstrate their product. Intereseted parties can ask for details Mrigank ---- /Mrigank \/ Phone +91 172 690557 \ \Institute of Microbial Technology /\ Email: mrigank@imtech.ernet.in / /Sector 39A, \/ FAX: +91 172 690585 \ \Chandigarh 160 014 India. /\ / \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\// Science does not have a country, But Scientist has one -L. Pastuer [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Mon Jul 24 13:48:03 1995 From: "Wayne Huang" Date: Mon, 24 Jul 1995 10:47:33 -0700 Reply-To: huang@wavefun.com To: chemistry@ccl.net Subject: 95.11.08 Computational Chemistry Workshop Announcing the upcoming fall quarter schedule for ... ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ September 6-8, October 11-13 & November 8-10, 1995 For details see 95.09.06 announcement [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Apr 10 20:09:18 1995 From: Ralph Merkle To: chemistry@ccl.net Subject: 95.11.09 Molecular Nanotechnology Conference Date: Mon, 10 Apr 1995 16:52:32 PDT CALL FOR PAPERS Fourth Foresight Conference on Molecular Nanotechnology SUMMARY: The conference will be held November 9-11, 1995, in Palo Alto. It is a multidisciplinary meeting on molecular nanotechnology, that is, thorough three-dimensional structural control of materials and devices at the molecular level. Attendees will include chemists, materials scientists, physicists, engineers, and computer scientists interested in learning about the field and participating in its development. For further information, contact foresight@cup.portal.com, or see the Web page: ftp://ftp.parc.xerox.com/pub/nano/nano4.html ANNOUNCEMENT: Fourth Foresight Conference on Molecular Nanotechnology November 9-11, 1995 Palo Alto, California Sponsor: Foresight Institute Cosponsors: Caltech Materials and Process Simulation Center USC Molecular Robotics Lab Institute for Molecular Manufacturing This conference is a meeting of scientists and technologists working in fields leading toward molecular nanotechnology: thorough three-dimensional structural control of materials and devices at the molecular level. The conference will cover topics relevant to the pursuit of molecular control, drawing from fields such as: supramolecular chemistry and self assembly proximal probes (e.g. STM, AFM) biochemistry and protein engineering computational chemistry and molecular modeling computer science (e.g. computational models, system design issues) natural molecular machines (e.g. flagellar motor, ribosome) materials science mechanical engineering (CAD) and robotics many others Developments in these fields are converging, opening opportunities for fruitful collaboration in developing new instruments, devices, and capabilities. Topics and invited speakers include: Donald Brenner, N. Carolina State Univ. Simulated Engineering of Nanostructures Richard Colton, NRL Tip Surface Interactions Eric Drexler, Institute for Molecular Manufacturing Directions in Nanotechnology William A. Goddard III, Caltech Computational Chemistry and Nanotechnology Tracy Handel, UC Berkeley Protein Design Adm. David Jeremiah, USN (Ret.), Technology Strategies and Alliances, (Topic to be announced) Ralph Merkle, Xerox PARC Design Considerations for an Assembler Charles Musgrave, MIT Chemical Synthesis of Nanomachinery Aristides Requicha, USC Molecular Robotics Richard Smalley, Rice University Nanotechnology at Rice J. Fraser Stoddart, University of Birmingham The Art and Science of Self-assembling Molecular Machines FEYNMAN PRIZE The 1995 Feynman Prize in Nanotechnology (and accompanying $10,000 award) will be presented at the meeting to the researcher whose recent work has most advanced the development of molecular nanotechnology. Nomination information is available from the Foresight Institute, or see on the Web ftp://ftp.parc.xerox.com/pub/nano/feynmanPrize.html DEMONSTRATIONS Leading vendors will demonstrate products useful in the pursuit of molecular control, including molecular modeling software and hardware, and proximal probe systems (e.g. STM). CALL FOR PAPERS Contributions on relevant topics are solicited for presentation in lecture or poster format. Potential contributors are asked to submit an abstract (200-400 words), including names, addresses, telephone and fax numbers of the author(s), email address, and an indication of whether oral or poster presentation is preferred. Papers of both kinds will be reviewed for publication. Authors will be encouraged to make their papers available electronically, and accepted preprints will be published on the Web. In choosing papers, priority will be given to (1) cogent descriptions of the state of the art in techniques relevant to the construction of complex molecular systems, (2) well-grounded proposals for multidisciplinary efforts which, if funded and pursued, could substantially advance the state of the art, and (3) reports of recent relevant research. JOURNAL & BOOK PUBLICATION OF PROCEEDINGS Proceedings of the conference will be refereed and published in a special issue of the international journal Nanotechnology and later in book form. Abstracts due June 30, 1995 Notification of acceptance August 1, 1995 Manuscripts due October 15, 1995 Abstracts should be directed to the Foresight Institute, Box 61058, Palo Alto, CA 94306, USA; fax 415-324-2497; email foresight@cup.portal.com. SITE AND ACCOMMODATIONS Conference sessions will be held at the Hyatt Hotel in Palo Alto. Accommodation arrangements should be made directly with the hotel. Reservations should be made by October 23; when making reservations, mention that you are attending the "Foresight Nanotechnology Conference" to obtain the lower conference room rate. Deposits in the amount of the first night's stay plus tax are required to guarantee reservations; these are refundable up to 6 PM on the date of arrival. Room rate: $93, single or double occupancy, plus 10% local tax. Hyatt Hotel 4219 El Camino Real Palo Alto, CA 94306 (415) 493-8000 tel (415) 858-1151 fax TRANSPORTATION The conference site is easily reached from San Francisco International Airport and San Jose International Airport. Information on ground transportation services will be mailed to registrants. REGISTRATION FORM (please print and mail or fax) Name: Title: Dr. Prof. Ms. Mr. Address: Tel.: Fax: Email: Position (programmer, professor, director, etc.): Organizational affiliation (for your badge): How did you hear about this conference: The registration fee includes the scientific program, Wednesday evening reception, Thursday and Friday luncheons, and a copy of the proceedings journal issue. (Student and one-day rates do not include proceedings.) Amounts over $100 are tax-deductible as a charitable contribution. postmarked: by Sept. 1 after Sept. 1 Regular $350 $400 Academic, nonprofit, governmental $275 $325 Student $100 $125 One day (specify day) $135 $160 Amount enclosed: $ Payment may be made by VISA, MasterCard, check, or international money order valid in the U.S. Make checks payable to "Foresight Conferences"; checks and bank drafts must be in U.S. dollars drawn on a U.S. bank. Refunds of registration fees can only be made on receipt of a written request which must be postmarked no later than September 15, and are subject to a $50 administrative fee. Credit card registrations may be faxed. Card #: Exp. date: Signature (required for credit card registrations): Mail or fax registration to: Foresight Institute Box 61058, Palo Alto CA 94306 USA Tel. 415-324-2490 Fax 415-324-2497 Internet: foresight@cup.portal.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Fri Oct 20 09:46:13 1995 Date: Fri, 20 Oct 95 06:45:30 PDT From: rickr@scripps.edu (Rick Ross) Message-Id: <9510201345.AA26540@aries.Scripps.EDU> To: chemistry@ccl.net, neomig@charles.polymer.uakron.edu Subject: 95.10.17 Pittsburgh_Modeling_Meeting Status: RO Pittsburgh Molecular Modeling Group Meeting Friday, 11/17/95 Hosted by Professor Ken Jordan of the University of Pittsburgh Room 135, Department of Chemistry, Chevron Science Center University of Pittsburgh, Pittsburgh, PA Agenda 8:30 - 8:55 - Coffee - informal discussion 8:55 - 9:00 - Welcome - Dr. Rick Ross - PPG Industries 9:00 - 9:40 - Dr. Doug Smith - Concurrent Technologies:"Industrial Health Risk Assessment" 9:40 - 10:15 - Dr. Beverly Bendiksen - Calgon: "Scale Inhibition and Molecular Modeling" 10:15 - 10:30 - Break 10:30 - 11:05 - Prof. Ken Jordan, Dr. Sharon Frederics, Dr. Marc Pedulla - Univisity of Pittsburgh: "Properties of Water and Benzene-Water Clusters" 11:05 - 11:40 - Dr. Anne Chaka - Lubrizol: "Corrosion Mechanisms of Organopolysulfide Lubricant Additives" - Tentative 11:40 - 11:55 - Break 11:55 - 1:00 - Lunch Discussion Period - Dr. Rick Ross - PPG Industries, moderator - topics including: "Demonstrating the Value of Molecular Modeling and Bringing Modeling onto the Bench Chemists Desk - When, Where, How?" 1:00 - 1:35 - Dr. Tom Fabish - ALCOA - "Structure/Property Relationships for PCB" 1:35 - 2:25 - Dr. Doug Smith - DASGroup, Inc. - "Molecular Modeling of Polycarbonates" 2:25 - 3:15 - Closing Discussion - Open topics - Plans for next meeting. 3:15 - ? - Post - Informal Discussion Meeting is open to all interested folks. For more information contact: Rick Ross at (412) 492-5359 (Voice) or rbross@ppg.com (email) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Thu May 25 05:11:26 1995 Date: Thu, 25 May 1995 10:07:04 -0300 (BST) From: awhit@DIR.MCC.AC.UK Subject: 95.11.14 2nd Int. Conf. Chemical Information Users To: Multiple recipients of list CHMINF-L UNIVERSITY OF MANCHESTER UMIST MANCHESTER COMPUTING CENTRE *********************************************** 2nd INTERNATIONAL CONFERENCE for CHEMICAL INFORMATION USERS *********************************************** Tuesday 14th and Wednesday 15th November 1995 MANCHESTER, UK The purpose of the Conference is to address the needs of users of chemical information from both the academic and industrial sectors. It will provide an opportunity for users to meet with other users, and with researchers and information providers in order to exchange views and to discuss problems, with the aim of influencing future provision of chemical information. The Conference comprises of five sessions. CONFERENCE PROGRAMME Tuesday 14 November 11.00 - 13.00 Arrival and Registration: Manchester Conference Centre-Weston Building, UMIST 12.00 Buffet Lunch in the Exhibition Hall - Weston Building Assemble in Weston Lecture Theatre, Weston Building 13.00 Introduction: "Two years is a long time in chemical information" Dr John M Barnard (Barnard Chemical Information Ltd, Sheffield) SESSION 1 - Use and Manipulation of Molecular Strucuture 13.30 "Applications of 3D structural databases in chemistry and drug design" Dr Frank H Allen (Cambridge Crystallographic Data Centre) 14.00 "Bioinfomatics in the UK" Dr Alan Bleasby (Daresbury Laboratory, EPSRC) 14.30 "Mass spectrometry databases: current position and future requirements" Professor Jim H Scrivens (ICI Chemicals and Polymers, Wilton) 15.00 Tea in the Exhibition Hall 15.30 "Automated structure elucidation with SpecInfo 3" Dr Mickael Penk (Chemical Concepts GmbH, Germany) 16.00 "A review of programs for de novo drug design" Dr Val Gillet (University of Sheffield) 16.30 "The role of chemical information in computer-aided drug discovery" Dr Darren Green (Glaxo-Wellcome Medicines Research Centre, Stevenage) 17.00 End of Session 19.00 Sherry Reception sponsored by Synopsys Scientific Systems Ltd in the Exhibition Hall 20.00 Conference Dinner in the Restaurant Wednesday 15 November SESSION 2 - New Directions for Chemical Information 08.45 "Electronic chemistry libraries: problems and changes" Dr Engelbert Zass (Chemie-Bibliothek, ETH, Z=C5rich) 09.30 "SciFinder: the Glaxo-Wellcome experience" Dr Stephanie North (Glaxo-Wellcome Medicine Research Centre, Stevenage) 10.00 "Recent developments in similarity and dissimilarity searching" Professor Peter Willett (University of Sheffield) 10.30 Coffee in the Exhibition Hall 11.00 "Electronic journals in chemistry" Mr Fytton Rowland (Loughborough University of Technology) 11.30 "A chemical information sabbatical: information provision and training in an academic setting" Mr Roger Beckman (Indiana University, USA) 12.00 Academic Forum Dr Diana M Leitch (John Rylands University Library of Manchester) Dr Henry Rzepa (Imperial College, University of London) 12.45 Lunch in the Exhibition Hall SESSION 3 - Information and Safe Chemical Practice 13.30 "Superhighway access to OSH, environment and fire information" Mrs Sheila Pantry OBE (Sheila Pantry Associates, Sheffield) 14.15 "IUCLID - a database on chemical substances information as a tool for the EU risk assessment programme" Mr Christian Heidorn (European Chemicals Bureau, Italy) SESSION 4 - Developments in Chemical Patent Information 14.45 "The importance of patents and patent information for academics" Helen Schofield (UMIST, Manchester) 15.15 Tea in the Exhibition Hall 15.45 "Searching full text documents in chemistry" John Brennan (European Patent Office, The Hague) 16.15 "Impact of new technologies: chemical patent information products" Dr Bill G Town (Derwent Information Ltd, London) SESSION 5 - The Way Forward 17.00 Discussion/Forum 17.30 Closing Remarks and Conclusion of Conference CURRENT LIST OF CONFERENCE EXHIBITORS BIO-RAD CHAPMAN & HALL LTD CHEMICAL CONCEPTS GmbH DERWENT INFORMATION LTD ROYAL SOCIETY OF CHEMISTRY STN INTERNATIONAL SYNOPSYS SCIENTIFIC SYSTEMS LTD LINKED MEETINGS (independent of the conference) The following meetings will be held: Wednesday 14 November 10.00 - 12.00 STN User Meeting Conference Room 6: refreshments and online demonstrations(open forum) 17.10 Chemical Structures Association, Annual General Meeting (open to Association members only) 18.00 BIDS User Meeting Speakers: Chris Cooksey - "Jewels from the mailbox", Terry Morrow - "The chemistry of BIDS" (open forum) Registration for the conference is not necessary for attendance at these linked meetings. JOINT ORGANISERS Dr J M Bruce (Chemistry Department, University of Manchester) Dr V Gillet (Department of Information Studies, University of Sheffield) Dr D M Leitch (John Rylands University Library of Manchester) Ms H Schofield (Joule Library, UMIST) Mr R J Stephenson (Manchester Computing Centre) Dr A Whiting (Chemistry Department, UMIST) Professor P Willett (Department of Information Studies, University of Sheffield) =46urther details, application forms and information about the exhibition is available from: Ms H Schofield, Chemistry Department Library, UMIST, PO Box 88, Manchester M60 1QD, UK, Tel: +44(0) 161 200 4420, Fax: +44(0)161 200 4941 Email: helen.schofield@umist.ac.uk If you are interested in receiving further details, please fill- in and send the following: Surname . . . . . . . . . . . . . . . . . . . . . . . . . . =46irst Name . . . . . . . . . . . . . . . . . . . . . . . . Company or Institution . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . OR visit the UMIST Chemistry Department HOME PAGE at http://uchsg11.ch.umist.ac.uk for further details, cost and registration form. Dr Andy Whiting Chemistry Department =46araday Building UMIST PO Box 88 Manchester M60 1QD UK Tel. (0161)200 4524 =46ax. (0161)236 7677 Email. awhit@dir.mcc.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Thu Oct 26 19:01:50 1995 From: Roy Edward Bruns Subject: 95.11.19 VIII Brazil. Symp. Theor. Chem. To: chemistry@ccl.net Date: Thu, 26 Oct 1995 20:57:51 -0300 (EST) VIII Brazilian Symposium on Theoretical Chemistry November 19-22, 1995 Caxambu,MG,Brazil You can use the internet to obtain copies of some or all of the 216 abstracts that have been accepted for the VIII Brazilian Symposium on Theoretical Chemistry. To see a list of the available abstracts send an e-mail to: listproc@iqm.unicamp.br with the following line (a subject is not necessary) index sbqt This file contains information about all the available abstracts. To receive a copy of this index just send another mail to listproc@iqm.unicamp.br with the command (for example) get sbqt indice.ans or get sbqt indice.autor There are two files of indices -- indice.ans which contains the file number of the abstract, title of the abstract, authors and key words and -- indice.fig which contains the file names of the figures corresponding to the respective file of the abstract. To obtain a specific abstract send an e-mail to listproc@iqm.unicamp.br with the command (for example) get sbqt020.ans The abstract files are in text format with layout and depending on the terminal used the accents on the portuguese and spanish words can be seen. The figures (postscript) are in ASCII format and are compacted. The pro- cedure to visualize the figures consists in saving the figure file and then proceeding as follows: uudecode fig020.eps.Z.uu uncompress fig020.eps.Z and later using a graphics program that permits visualization of postscript files or printing on a postscript printer. The commands uudecode and uncompress are available for several operating systems. This file is being sent to all those who have inscribed on the VIII SBQT list. If you know someone who would like to participate on this list please pass on this information to him. The interested person can simply send a mail to listproc@iqm.unicamp.br with the following line (a subject is not necessary) subscribe sbqt name Thank you for your attention. Roy E. Bruns Coordinator-Infrastructure VIII SBQT IQ,UNICAMP BRUNS@IQM.UNICAMP.BR [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-poland-l@UBVM.CC.BUFFALO.EDU Mon Oct 23 05:44:00 EDT 1995 Date: Mon, 23 Oct 95 11:05 +0200 Sender: CC's list From: Michael Engel To: Branley Zeichner Subject: 95.11.22 Scientific Visualization Conference SCIENTIFIC VISUALIZATION CONFERENCE First Announcement 22nd November 1995 Hebrew University of Jerusalem The Technion, Israel Institute of Technology Sponsored by IUCC Beit Belgia The Hebrew University, Givat-Ram, Jerusalem WHAT IS SCIENTIFIC VISUALIZATION? Scientific visualization has existed as long as science itself because scientists have always used graphical images for research and presented their results in graphical form. Today visualization uses the latest achievements of computer technology, laser video equipment, color printers, the most advanced system and graphical software side by side with traditional methods of analytical and differential geometry. Procedures that were previously time- consuming, such as graphical constructions, now take a few seconds. Others, that were impossible, such as visual investigation of n-dimensional numerical data or time-dependent arrays, require less and less effort from scientists. Until recently scientists had to write complicated programs to display their results. New software tools now enable them to look at their data in different projections, slices and colors at the press of a mouse button. Color slides and videotape recording of animated three-dimensional graphics are becoming common at conferences and seminars. However, the recently developed visualization software and techniques have not yet become regular working instruments for the majority of scientists. The purpose of the first Israel Visualization Conference is to give Israeli scientists and engineers an opportunity to become more familiar with modern visualization techniques. ================================================================================ CONFERENCE COMMITTEE Joan Adler (Technion) Michael Engel (Hebrew University) Moshe Goldberg (Technion) Mikael Jern (AVS/UNIRAS, Copenhagen) Tzvi Kidron (Hebrew University) Andrey Sigalov (Chair, Hebrew University) Sorin Solomon (Hebrew University) Please send registration form to Ayelet Drori, The Computation Center, Taylor Building, Hebrew University, Givat Ram, Jerusalem, 91904. Fax: 02-6527349, e-mail: ayeleth@cc.huji.ac.il. For more information please contact: Andrey Sigalov, e-mail: vis@cc.huji.ac.il, Tel: 02-6584295 Michael Engel, e-mail: vis@cc.huji.ac.il, Fax: 02-6527349. =============================================================================== PROGRAM 9.30 Refreshments, registration 10.00 Visualization research trends in the late 90's M. Jern (AVS/UNIRAS, Copenhagen) 11.00 Visualization and Scientific Applications J.R. Brown (The University of Iowa) 12.15 Lunch 13.15 Visualization of Dynamical Systems A. Sigalov (Hebrew University) 13.45 Animation and Complex Systems Simulation S. Solomon (Hebrew University) 14.00 Imaging the Time-dependent Schroedinger Equation R. Kosloff (Hebrew University) 14.15 Coffee Break 14.30 A visualization Laboratory Using Digital Media A.Aharon (Technion) 15.00 Visualization in Condensed Matter Research and Education J.Adler (Technion) 15.15 Visualization and Architectural Design E.Shaviv (Technion) 15.30 Visualization and Virtual Reality on the Internet Rae Earnshaw (University of Bradford, UK) 16.30 Coffee Break 16.45 Panel ============================================================================ ABOUT THE SPEAKERS Dr. Mikael Jern is Vice President of technology at AVS/UNIRAS in Copenhagen. Dr. Judith R. Brown is Manager of Advanced Research Computing and Visualization at The University of Iowa. Prof. Rae Earnshaw is a Professor of Electronic Imaging and Media Communications at the University of Bradford, UK. Dr. Andrey Sigalov is Head of the Center for Visualization of Dynamic Systems in the Hebrew University Computation Center. Prof. Sorin Solomon is a Professor of Physics at the Hebrew University. Prof. Ronnie Kosloff is a Professor of Chemistry at the Hebrew University. Arie Aharon is Development and Operation Engineer at the the Visualization Center at the Technion Taub Computer Center. Dr. Joan Adler is Academic Coordinator of the Visualization Center and a member of the Faculty of Physics at the Technion. Prof. Edna Shaviv is a Professor of Architecture and Town Planing at the Technion. ================================================================================ SCIENTIFIC VISUALIZATION CONFERENCE Registration Form Name: Address: e-mail: Fax: Phone: Institution: Department: Areas of Expertise: =============================================================================== [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Oct 11 09:52 EDT 1995 From: "Alicia Martinez Puebla" Date: Wed, 11 Oct 1995 15:21:38 -0600 To: chemistry@www.ccl.net Subject: 95.11.29 Indust. Appl of Enzymes, Barcelona VI MEETING ON INDUSTRIAL APPLICATIONS OF ENZYMES ------------------------------------------------ November 29-30 1995 Gallery Hotel, Barcelona, Catalunya, Spain Third Circular and call for papers The Biochemistry and Biotechnology Group of the Associacio de Quimics de l'Institut Quimic de Sarria (A-IQS), invites you to participate in the VI Meeting on Industrial Applications of Enzymes to be held in Barcelona on the 29th and 30th of November 1995. The conference is an European meeting point for all the people related to the world of industrial enzymes. Participants from a wide range of fields including research, marketing and practical applications will gather in Barcelona next November. The meeting is organized in two independent day-sessions to provide the opportunity of selecting the topics of your interest. The first day will be focused on the use of enzymes in the food industry (bakery and flavours) and the second day will be directed to the enzymes in textile industry. A poster session is also scheduled during the meeting. A proceedings book and technical documentation from the Sponsors and Collaborating Companies will be distributed. The III EUROPEAN A-IQS AWARD ON ENZYME TECHNOLOGY will be delivered during the meeting. This award is intended to promote pre-competitive research on innovation of processess or products involving enzyme technology. The meeting is sponsored by the main European enzyme producers, which will also present their last innovations in the industrial applications of enzymes. SCIENTIFIC PROGRAM Lectures in the meeting will be organized as follows: Wednesday, 29 November. 8'45 Registration Session I: Enzymes in the baking industry 9'15 Opening of the Session 9'30 "Advances in the use of enzymes in baking" Dra. Carmen Benedito (Inst. de Agroquimica y Tecnologia de Alimentos-CSIC, Valencia) 10'20 Coffee break 11'00 "New developments of enzymes for the baking industry" Mrs. Joan Qi Si (Novo Nordisk Ferment Ltd.) 11'50 "Enzymes in baking: standardization or functionality?" Dr. Wim van Hartingsveldt (TNO Nutrition and Food Research) 12'40 "Recent progresses in technology and food application of industrial enzymes" Dr. Jerome Souppe (Gist-Brocades) 13'30 Discussion 14'00 End of the morning session 16'30 "Enzymes and their role in bread taste and flavour development" Dra. M. Antonia Martinez-Anaya (Instituto de Agroquimica y Tecnologia de Alimentos- CSIC, Valencia) 17'20 "The taste of DNA" Dr. Albert J.J. van Ooijen (Gist-Brocades) 18'10 "Bread flavour and yeast fermentation technology" Dr. Richard Molard (Institut National de la Recherche Agronomique, INRA, Nantes) 19'00 Discussion 19'30 Closing of the session 21'00 Dinner Thursday, 30 November SessionII: Enzymes in the Textile Industry 8'15 Registration 8'45 Opening of the Session 9'00 "Biotechnological tools in the textile processes" Dr. Ing. Jose Cegarra (Universitat Politecnica de Catalunya, UPC, Terrassa) 9'50 "Enzymatic Big Bang" Dr. Saverio Fornelli (Clariant, Basel) 10'40 Coffee break 11'30 "Wash - performance of a Lipase from Pseudomonas wisconsinensis" Dr. Gerhard Konieckny-Janda (Solvay Enzymes, Brusselles) 12'20 "Biotechnology for ecological textile finishing processes and products" Dr. Wolfgang Kesting (Deutsches Textilforschungszentrum, Krefeld) 13'10 "International cooperation in R+D in the European Union: The Eureka Programme" Dr. Jose M. Gimenez (CDTI, Madrid) 14'00 Discussion 14'30 End of the morning session 16'30 "Applications of enzymes in the textile industry" Mr. Michael G. Schmidt (Novo Nordisk Biotechnologie GmbH) 17'20 "Enzymatic treatment of wool: A possible alternative for dying and finishing" Dra. Asuncion Riba (Universitat Politecnica de Catalunya, UPC, Terrassa) 18'10 Discussion 18'30 III EUROPEAN A-IQS AWARD ON ENZYME TECHNOLOGY "Enzymatic acylation of sucrose as tool to produce potential surfactants" Dr. Antonio Ballesteros (Instituto de Catalisis y Petroleoquimica, CSIC, Madrid) 19'20 Closing of the meeting. Mr. Lluis Segui, President of A-IQS The official languages of the Meeting will be Spanish and English. Simultaneous translation facilities will be available. CONFERENCE VENUE AND ACCOMMODATION INFORMATION The meeting will be held at the Gallery Hotel, located in downtown Barcelona. Sessions will be held in the Hotel and the poster sessions will be in the exhibition foyer outside the exhibition area. A limited amount of accommodation has been reserved at this 4-star hotel with a special rate for the Conference. Please, contact directly the reservation office of the Hotel. Gallery Hotel, Rosellon 249, 08008 Barcelona Tel.: 34 3 4159911, Fax.: 34 3 4159184 REGISTRATION A Registration Form follows. Please, complete the form and return along with the appropriate payment to the Conference Secretariat before November 27th. Registration by fax or e-mail will be accepted if payment is received before November 27th. Places are limited and decision will be made on a first-arrival basis. Full registration entitles participants to the book of Abstracts and attendance at all sessions. Secretary of the Meeting: Associacio de Quimics de l'IQS (A-IQS) Via Augusta 390 08017 Barcelona (Spain) Tel.& Fax: + 34 3 2804276 E-mail: aiqs@iqs.url.es CALL FOR POSTERS Participants are invited to present a poster communication in the poster session that will be opened all along the meeting. The call for papers is opened until October 30st for those willing to present a communication. Instructions are available upon request by fax or e-mail to the Secretariat of the Meeting. All abstracts will be refereed and acceptation will be notified before November 13th. Accepted Abstracts will be published in the proceedings book. Contributions will be included into one of the following topics: - The use of enzymes in food industry and flavour generation. - The use of enzymes in paper and textile industries. - Novel uses of enzymes and new enzymes for industrial applications. - Enzyme technology and process engineering. IMPORTANT DEADLINES Presentation of Abstracts..................Monday, October 30st Notification of accepted Abstracts.........Monday, November 13th Registration and reception of payment......Monday, November 27th SPONSOR COMPANIES AND INSTITUTIONS The Organizing Committee greatefully acknowledges the following Companies for their sponsoring effort: NOVO Nordisk, Gist-Brocades and Solvay Enzymes and for their collaboration to the organization: Acigrasa SA, Biocatalyst Ltd./Gentec SA, Biocon Espagnola SA, Curtex Industrias Sinteticas SA, Laboratorio de Ensayo y Analisis Girona SL, Sapa i Dafa Associes, Tecnufar Iberica SL. Collaboration of the following institutions is also greatfully acknowledged: "Departament de la Presidencia, Direccio General de Recerca i Comissionat per a Universitats i Recerca" of the "Generalitat de Catalunya", "CETS Institut Quimic de Sarria" of the "Universitat Ramon Llull". Please, send the following application form to the Secretary of the Meeting ---------------------------------------------------------------------------- VI MEETING ON INDUSTRIAL APPLICATIONS OF ENZYMES Associacio de Quimics de l'IQS (A-IQS) Via Augusta, 390 08017 Barcelona (Spain) Tel. & Fax AIQS: 34 3 2804276 E-mail aiqs@iqs.url.es 1. DELEGATE NAME AND ADDRESS DETAILS Surame __________________________ First Name _________________________ Position ____________________________________________________________ Affiliation __________________________________________________________ Postal Address ______________________________________________________ Post Code _________________________ City _____________________________ Country ____________________________________________________________ Tel ___________________ Fax __________________ e-mail _________________ 2. ABSTRACTS I wish to submit an Abstract Yes/No. Please, send me the detailed instructions. Poster Title _________________________________________________________ __________________________________________________________________ Authors ___________________________________________________________ 3. DELEGATE REGISTRATION FEES 1 day (29 or 30 November)..................29000PTS* 2 days (29 and 30 November)................44000PTS* * 20% reduction for A-IQS members (1 day: 23000PTS, 2 days: 35200PTS) I wish/donnot wish to attend the meeting Dinner on 29.11.95 (ticket: 6500PTS) Payment to be made in Spanish Pesetas by cheque payable to: "Associacio de Quimics de l'IQS". [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Nov 22 22:44:00 EST 1995 Date: Thu, 23 Nov 1995 10:30:41 +0700 (GMT+0700) From: Surat Meekhanthong To: chemistry@www.ccl.net Subject: 95.12.03 Workshop on Radiation Chem (Bangkok) Message-ID: Sender: Computational Chemistry List Errors-To: ccl@www.ccl.net Radiation Chemisty Group, Chemistry Division, Office of Atomic Energy for Peace, Bangkok, Thailand---with the assistance from IAEA. The Group is organiziong a 2-weeks workshop on the 1st National Trainig Course on Radiation Chemistry and its Application to be held in Bangkok, during 4-16 December 1995. The training will include lectures on basis principle of radiation chemistry and adjoining topics, its application in various fields, laboratory practices as well as excursiion to the related facilities. ***************************------------------------------- * Surat Meekhanthong * Phone (662) 579-5230 ext 322 * Office of * * Atomic Energy for Peace * E-mail . . . * Thailand. * surat@nwg.nectec.or.th ***************************------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Tue Jun 13 06:26:11 1995 Subject: 95.12.06 Theoretical Chemistry Days No 3 To: chemistry@ccl.net Date: Tue, 13 Jun 1995 11:13:09 +0100 (BST) From: Jonathan Connor Royal Society of Chemistry: Theoretical Chemistry Group Statistical Mechanics and Thermodynamics Group and EPSRC Collaborative Computational Project No. 5: Computer Simulation of Condensed Phases THEORETICAL CHEMISTRY DAYS No. 3: RECENT ADVANCES IN MOLECULAR SIMULATION A half-Day meeting to be held in the Department of Chemistry, University College, London on Wednesday 6th December 1995, from 13.30 to 17.10. Programme 1330 Chairman's Introduction, Professor J. N. L. Connor (University of Manchester) 1340 Keynote Lecture: Molecular Simulation: Recent Advances. Professor D. J. Tildesley (University of Southampton). 1430 Simulation of Polymers: Recent Advances. Professor J. H. R. Clarke (UMIST). 1455 Tea 1530 Plenary Lecture: Molecular Dynamics from First Principles: Recent Advances. Professor R. Car (Ecole Polytechnique Federale de Lausanne, Switzerland). 1620 Simulation of Stretched Crystals: Recent Advances, Professor R. M. Lynden-Bell (Queen's University, Belfast). 1645 Simulation of Liquid Crystals: Recent Advances, Doctor M. P. Allen (University of Bristol). 1710 Close Organiser: Professor J. N. L. Connor, Department of Chemistry, University of Manchester, Manchester M13 9PL. Local Organiser: Doctor Sally Price, University College London. -- ****************************************************************************** Professor J.N.L. Connor, Phone(direct line): 0161-275-4693 (national) Department of Chemistry, :+44-161-275-4693 (international) University of Manchester, Manchester M13 9PL, Phone(secretary): 0161-275-4686 or 4600 England. Fax: 0161-275-4734 or 4598 ****************************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@daylight.com Fri Oct 13 19:35 EDT 1995 Date: Fri, 13 Oct 95 17:34:14 MDT From: info@daylight.com (Daylight Information) To: jkl@ccl.net Subject: 95.12.08 Daylight Meetings in Europe Dear Daylight Colleague, DAYLIGHT Chemical Information Systems, Inc. cordially invites you to participate in our Users Group meetings in Europe. As in the previous several years we will have two meetings in Europe. The earlier EuroMUG'95 meeting will be held in Stevenage, England, and will be hosted by GLAXO on Friday, December 1, 1995. The BasleMUG'95, meeting will be hosted by Hoffman-La Roche in Basle, Switzerland on Friday, December 8, 1995. Space at the Basle meeting is limited therefore please confirm your participation as soon as possible. Please feel free to register on-line at: http://www.daylight.com/Meetings1.html This Web location lists local meeting contacts as well as some local hotels, and provides the tentative agenda for the meetings. If you can not access this Web page, please send us an email and we will get the information and registration form to you by other means (email or fax). If you have any questions, please feel free to contact us at: Email: Info@DAYLIGHT.com Phone: 714-476-0451 Fax: 714-476-0654 Best Regards, "The EuroMUG'95/BasleMUG'95 Organizing Committee". [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From GAUSSIAN@cmchem.chem.cmu.edu Fri Nov 3 18:18:29 1995 From: Date: Fri, 3 Nov 1995 16:49:55 -0500 (EST) To: chemistry-request@ccl.net Message-Id: <951103164955.20200242@cmchem.chem.cmu.edu> Subject: 95.12.17 Free Gaussian 94 Workshop at PacifiChem ------------------------------------------------------------------------- GAUSSIAN, INC. Carnegie Office Park Building Six Pittsburgh, PA 15106 USA PHONE - 412-279-6700 FAX - 412-279-2118 E-MAIL - info@gaussian.com FREE GAUSSIAN 94 WORKSHOP AT PACIFICHEM Gaussian, Inc. is conducting a free Gaussian 94 User Workshop and Hospitality Suite at the PacifiChem Meeting in Hawaii on December 17-18. The Workshop will be held in the South Pacific I Room of the Hilton Hawaiian Village hotel. The workshop will be conducted by Dr. Michael Frisch, Dr. Berny Schlegel, Dr. Doug Fox, Dr. Gary Trucks and Dr. Michael Robb. It will be divided into two sessions: * Morning session (9 am - noon): New Features in Gaussian 94. This session will focus on new developments in the area of molecular properties, including geometry optimization, solvation methods, NMR properties and electron propagator methods. * Afternoon session (2 - 5 pm): New CASSCF features will be discussed, along with some practical examples for planning and executing a CASSCF study. New methods for high accuracy thermochemistry (including the Complete Basis Set methods) will also be discussed. If you would like to attend one or both sessions of the free workshop, please fill out the attached application form and return it via e-mail to info@gaussian.com or by fax to 412-279-2118. When we receive the completed form, we will confirm your reservation. In addition, Gaussian will host a Hospitality Suite on Monday, December 18 from 7 to 10 pm at the Hilton Hawaiian Village. Gaussian's development and technical support people will be available to answer questions about Gaussian 94. We look forward to seeing you in Hawaii. Yours Sincerely, David J. Moses, Ph.D. Gaussian, Inc. ___________________________________________________________________________ | | | | | Gaussian Workshop - PacifiChem '95 | | Hilton Hawaiian Village - South Pacific I Room | | Honolulu, Hawaii - Sunday, December 17, 1995 | | | | WORKSHOP APPLICATION | | | | | | Name:_________________________________________________________________ | | | | Affiliation___________________________________________________________ | | | | Address_______________________________________________________________ | | | | City, State_______________________________________Zip Code____________ | | | | Country_______________________________________________________________ | | | | Telephone__________________________FAX________________________________ | | | | Email_________________________________________________________________ | | | |_________________________________________________________________________| | | | Status (please circle one): Faculty Postdoctorate | | Graduate Student Undergraduate | | Industrial University Research | | University Non-Research | | Other(please specify)___________________ | | | | Are you a current Gaussian User: Yes__________ No___________ | | | | If yes, what version?_______________ | | | | What level? (please circle one): Supercomputer Workstation 486PC | | | |_________________________________________________________________________| | | | Admission to this workshop is Free. There will be a morning and | | afternoon session. Please check which section you will be attending. | | Participants are welcomed to attend both sessions. | | | | _______ Morning Session: 9:00 am to 12:00 pm - Gaussian 94 | | Enhancements, ie: CASSCF, Optimization, Properties. | | | | _______ Afternoon Session: 2:00 pm to 5:00 pm - Methods for Accurate | | Thermochemistry | | | | Please return this application by November 13, 1995 to: Gaussian, Inc, | | Carnegie Office Park, Bldg. 6, Pittsburgh, PA 15106 or by email to | | info@gaussian.com or by Fax to 412-279-2118. | | | | For questions or additional information, please send e-mail to | | info@gaussian.com. | | | | Participants are responsible for their hotel accommodations. | | | |_________________________________________________________________________| This notice is sent without warranty of any kind, expressed or implied. Gaussian is a registered trademark of Gaussian, Inc. All other trademarks are the property of their respective holders. Specifications and availability subject to change without notice. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@ccl.net Mon Mar 13 15:28:02 1995 Date: Mon, 13 Mar 1995 11:32:22 -0800 (PST) From: "Steve Thompson: VADMS genetics" Subject: 96.01.03 Pacific Symposium on Biocomputing |Registration and Conference Details: |For a detailed list of sessions, session chairs, registration and |hotel registration forms, please see our web site: | | http://cgl.ucsf.edu/psb | |If you do not have access to Mosaic or Netscape to connect to |our web site, please send email to Sharon Surles, |PSB-1 Conference Coordinator at | | psb@intsim.com | |OR fax to Sharon Surles, Interactive Simulations, Inc. (619) 658-9463. | Dear Colleague, Please find enclosed a "Call for Papers, Demonstrations and Participation" for the upcoming workshop on Biocomputing Education: Challenges and Opportunities to be held as part of the First Pacific Symposium on Biocomputing (PSB-I), the agenda of which can be found following the Call. We are excited about this meeting and the workshop. To the best of our knowledge (and please correct us if you have knowledge that we are wrong), this will be the first time that a forum on educational issues will be included in a meeting on computational approaches to molecular biology. Please take a few minutes to fill out and return the enclosed questionnaire. We would especially like your comments regarding what you think are the most important issues in biocomputing education. Plan to submit a paper if you can, but at least mark the meeting on your calendar and consider joining us in Hawaii next year. Regards, Susan J. Johns Steven M. Thompson A. Keith Dunker ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ CALL FOR PAPERS, DEMONSTRATIONS AND PARTICIPATION Biocomputing Education: Challenges and Opportunities First Pacific Symposium on Biocomputing Ritz Carlton Hotel, Big Island, Hawaii --- January 3-6, 1996 Susan J. Johns, Steven M. Thompson, and A. Keith Dunker Center for Visualization, Analysis and Design in the Molecular Sciences (VADMS) and the Department of Biochemistry and Biophysics Washington State University Pullman, WA 99164-1224 & 4660 Phone: (509) 335-0424 & 335-5322 FAX: (509) 335-0540 & 335-9688 E-mail: prcadms@jaguar.csc.wsu.edu thompson@jaguar.csc.wsu.edu dunker@jaguar.csc.wsu.edu The need for a forum on educational issues: Philosophically, we have come to the view that computer science is to molecular biology as calculus is to physics, yet at present there is really no well defined curriculum for computational molecular biology. Although specific individuals have developed courses or workshops, educational materials such as textbooks or laboratory exercises based on existing courses or workshops are not widely available. In addition to the absence of formal materials, there is also a lack of communication among those of us who are now teaching courses in this domain. Correcting the deficiencies regarding the lack of educational materials and the lack of communication on educational issues represents both a challenge and an opportunity for the community of scientists who are currently doing research in biocomputing. A workshop: Recognizing the need for the development of an educational forum, the Pacific Symposium on Biocomputing (PSB) has included our workshop on biocomputing education as part of its overall program. Our hope is that this workshop on biocomputing education will become an important node with regard to the dissemination of educational materials, information, and approaches in this field. To the end of improving communication, we encourage your formal or informal participation at our workshop on educational issues. Bring your course outlines, syllabi, laboratory exercises, videotapes, CD-ROMS or whatever educational materials you have developed or that you use for teaching computational approaches to biology, especially molecular biology. We hope to have a very open discussion about what works and what does not and what needs to be done in the future. Submission of papers: We also encourage you to submit full technical papers or abstracts for posters on biocomputing education to be included in the general refereeing process. We envision that such papers could range from philosophical discussions on biocomputing education to the nuts-and-bolts of particular courses or workshops that are enjoying significant success. Given a sufficient number of refereed papers submitted on biocomputing education, additional time will be allocated by the PSB organizers for their presentation. Submitted papers and abstracts will be carefully peer reviewed by at least 3 independent referees for publication in an archival proceedings. Publication of a full paper is required for oral presentation. Submissions from researchers who desire to present their work at the conference without the publication of a full paper are eligible for exhibition space in the poster and demonstration sessions. Publication: In addition to traditional print options, PSB is exploring the possibility of publishing its proceedings as the first in a series of peer-reviewed electronic conference publications from a major scientific publisher. Authors would have the ability to include extensive color graphics, animations, datasets and source code in papers published electronically and to obtain printed versions of individual papers by facsimile. The publisher would offer attractive licensing arrangements for the series, intending to insure the greatest possible availability in libraries and other institutions. Whether we opt for electronic publication or not, we hope to have the contents of the proceedings indexed in Medline and elsewhere. PSB is also exploring the possibility of CD-ROM distribution, as well as a follow-up book with extended versions of the best papers. We hope that these forward-looking publication efforts will encourage you to submit your best upcoming work to this conference. Key dates: Immediate -- Return of questionnaire June 15 -- Abstract of papers, presentation or demonstration July 1 -- Feedback from us on abstracts July 27 -- Full papers due September 11 -- Notification of acceptance, with comments October 2 -- Final, revised manuscripts due Conference registration for authors is required along with the submission of the final paper on October 2. There will be an early registration discount for people who register on or before that date. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ First Pacific Symposium on Biocomputing (PSB-I) Ritz Carlton Hotel, Big Island, Hawaii --- January 3-6, 1996 The conference will consist of several tracks: ' The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution Chairs: Richard A. Goldstein & Russ B. Altman Contact: altman@comis.stanford.edu ' Interactive Molecular Visualization Chairs: Michael Teschener and Chris Henn Contact: micha@basel.sig.com ' Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics Chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai Contact: tom@binghamton.edu ' Discovering, Learning, Analyzing and Predicting Protein Structure Chairs: Richard H. Lathrop & A. Keith Dunker Contact: dunker@jaguar.csc.wsu.edu minitracks: ' Population Modeling Chair: John Conery Contact: conery@cs.uoregon.edu ' Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution Chairs: Martin Field & Jiali Gao contact: mjfield@ubs.fr ' Models of Control Systems in Biology Chair: Seth Michelson contact: seth.michelson@syntex.com ' Computational Studies on the Design of Protease Inhibitors Chair: C. N. Hodge Contact: hodgecn@lldmpc.dnet.dupont.com and workshops: ' Internet Tools for Computational Biology Chair: Reinhard Doelz Contact: doelz@ubaclu.unias.ch ' Biocomputing Education: Challenges and Opportunities Chairs: Susan J. Johns, Steven M. Thompson & A. Keith Dunker Contact: thompson@jaguar.csc.wsu.edu Key dates: July 27 -- Full papers due September 11 -- Notification of acceptance, with comments October 2 -- Final, revised manuscripts due ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Pacific Symposium on Biocomputing --- Educational Issues Questionnaire Please provide us with the following information: Name: E-Mail: Address: Telephone: FAX: General comments on Biocomputing Education: Courses or workshops you are teaching in the broadly defined field of "Biocomputing" and the year such courses or workshops began: A brief statement of your willingness to participate in the 1996 meeting as one: ' Who would submit a paper by early June describing course, workshop or curriculum issues and who would subsequently attend the meeting to present the paper if accepted; (yes or no): if yes, tentative title: ' Who would plan to attend the meeting, participate in panel discussions, software demonstrations, and workshops on educational issues, but who would not submit a paper; (yes or no): ' Who might or might not attend the meeting, but who would be willing to review papers. (yes or no): Names and addresses of others who might be interested in participating in the educational session, especially the names and addresses of possible referees: Finally, as there might be some funds available to support speakers, please indicate whether you would require financial support to attend the meeting as a speaker. Funds would be absolutely required, yes or no: Please FAX the filled-out questionnaire to (509) 335-9688 or e-mail to: thompson@jaguar.csc.wsu.edu or mail to: Steve Thompson Washington State University VADMS Center Pullman WA 99164-1224 ========================================================================== >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> ^ v ^ Call For Papers, Abstracts and Demonstrations v ^ v ^ for the v ^ v ^ Pacific Symposium on Biocomputing v ^ v ^ Kohala Coast, Island of Hawaii - January 3-6, 1996 v ^ v <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from the North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com ========================================================================== ***************************************************************** * * * Call For Papers, Abstracts and Demonstrations * * * * COMPUTATIONAL STUDIES ON THE DESIGN OF PROTEASE INHIBITORS * * * * Minitrack for the Pacific Symposium on Biocomputing * * * * Kohala Coast, Island of Hawaii * * * * January 3-6, 1996. * * * ***************************************************************** Regulation of protease function has become an important strategy in combating human disease, due in part to the ubiquity of protease enzymes, but also because they are vulnerable to specific and selective inhibition by relatively small molecules. There has been an enormous increase in structural and activity data on proteases and their inhibitors over the past several years. Evaluation of similarities as well as differences in these systems allows us to identify emerging trends and develop design strategies. An increasing number of designed protease inhibitors are currently in clinical and preclinical development, so now is also a good time to assess the impact of computational approaches to studying these biological systems on the efficiency of the drug discovery process. This track will highlight the development and application of computational tools for the discovery of inhibitors of clinically relevant proteases within and across enzyme classes. Scientists who have made significant contributions to research on ligand-protease docking, dynamics simulations of ligand binding, the effects of entropy, solvation or long-range electrostatics on binding, prediction of binding modes and affinities, de novo design or related areas are encouraged to submit abstracts or full papers. Preference will be given to laboratories with experience in more than one class of protease target, since a major aim of the track is to compare and contrast strategies and structural features across classes. Note that original, unpublished research is required for this symposium. Details on the symposium can be found in the general announcement, attached. If you are interested in submitting a paper or abstract for this session, please contact: C. Nick Hodge Head, Computer-Aided Drug Design DuPont Merck Pharmaceutical Company PO Box 80353 Wilmington, DE 19880-0353 hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) --------------------------------------------------------------------------- The first Pacific Symposium on Biocompting (PSB), will be held January 3-6, 1996 in Hawaii. PSB will bring together top researchers from North America, the Asian Pacific nations, Europe and around the world to exchange research results and address open issues in all aspects of computational biology. Replacing and extending the last three years of Biotechnology Computing Tracks at the Hawaiian International Conference on System Sciences, PSB will provide a forum for the presentation of work in databases, algorithms, interfaces, visualization, modelling and other computational methods, as applied to biological problems, with emphasis on applications in data-rich areas of molecular biology. In addition, PSB intends to attract a more balanced combination of computer scientists and biologists by reducing some of the barriers to the attendence of biologists reported by HICSS participants. To provide focus for the very broad area of biological computing, PSB is organized into a series of tracks, minitracks and workshops. The tracks identify the focus research topics for the meeting; minitracks are opportunities for presentation of work in emerging research areas; and workshops provide forums for discussions of significant infrastructure and other non-research issues. In addition, PSB offers two invited keynote talks, an general paper track, poster and demonstration sessions, and plenty of opportunity for informal public discussion. All paper submissions will be rigorously peer-reviewed, and accepted papers will be published in an archival proceedings volume. Paper publication is required for oral presentation. Researchers wishing to present their research without official publication are encouraged to submit an abstract for the poster or demonstration sessions. Important dates: Expression of interest to session chair: immediate Paper submissions due: July 27, 1995 Notification of paper acceptance: September 11, 1995 Final paper deadline October 2, 1995 Early registration deadline October 2, 1995 Each track, workshop and minitrack has a chair who is reponsible for organizing that session. Please contact the specific session chair relevant to your interests for further information. Tracks: * The Evolution of Biomolecular Structures and the Structure of Biomolecular Evolution. chairs: Richard A. Goldstein & Russ B. Altman contact: richardg@Chem.LSA.UMich.Edu +1 (313) 763-8013 +1 (313) 747-4865 (fax) * Interactive Molecular Visualization chairs: Michael Teschner & Chris Henn contact: micha@basel.sgi.com +41 (61) 641-0903 +41 (61) 641-1201 (fax) * Stochastic Models, Formal Systems and Algorithmic Discovery for Genome Informatics chairs: Tom Head, Takashi Yokomori, Katsumi Nitta & Kiyoshi Asai contact: tom@math.binghamton.edu +1 (607) 777-2278 or leave a message at +1 (607) 777-2147 +1 (607) 777-2450 (fax) * Discovering, Learning, Analyzing and Predicting Protein Structure chairs: Richard H. Lathrop & A. Keith Dunker contact: dunker@jaguar.csc.wsu.edu +1 (509) 335-2430 +1 (509) 335-9688 (fax) Minitracks: * Population Modelling chairs: John Conery and Ross Kiester contact: conery@cs.uoregon.edu +1 (503) 346-3973 +1 (503) 346-5373 (fax) * Hybrid Quantum and Classical Mechanical Methods for Studying Biopolymers in Solution chairs: Martin Field & Jiali Gao contact: mjfield@ibs.fr +33 (76) 88-9594 +33 (76) 88-5494 (fax) * Models of Control Systems in Biology chair: Seth Michelson contact: Seth.Michelson@syntex.com +1 (415) 354-7142 +1 (415) 354-7554 (fax) * Computational Studies on the Design of Protease Inhibitors chair: C.N. Hodge contact: hodgecn@lldmpc.dnet.dupont.com +1 (302) 695-3698 +1 (302) 695-2813 (fax) PSB Workshops provide opportunities for discussion about issues that are significant to the computational biology community. They will feature presentations of current research as well as forums for other kinds of communication. Please contact the chairs for more information about presentation requirements. * Internet Tools for Computational Biology chair: Reinhard Doelz contact: doelz@ubaclu.unibas.ch +41 (61) 267-2078 +41 (61) 267-2247 (fax) * Biocomputing Education: Challenges and Opportunities chairs: Susan J. Johns, Steven M. Thompson, & A. Keith Dunker contact: thompson@jaguar.csc.wsu.edu +1 (509) 335-0533 or 335-3179 +1 (509) 335-9688 (fax) For questions, or for information about submissions of papers, posters or demonstrations that do not fit into any of the above sessions, contact the conference co-chairs: Dr. Teri Klein Computer Graphics Laboratory University of California, San Francisco San Francisco, CA 94143-0446 USA phone: +1 (415) 476-0663 fax: +1 (415) 502-1755 email: klein@cgl.ucsf.edu or Dr. Lawrence Hunter Lister Hill Center National Library of Medicine Bldg. 38A, MS-54 8600 Rockville Pike Bethesda, MD 20894 USA phone: +1 (301) 496-9300 fax: +1 (301) 496-0673 email: hunter@nlm.nih.gov For registration and site information, contact the PSB conference coordinator: Sharon Surles PSB Conference Coordinator IS, Inc., Suite 203 5330 Carroll Canyon Rd San Diego, CA 92121 USA phone: +1 (619) 658-9782 fax: +1 (619) 658-9463 psb@intsim.com [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chem-all-request@mailbase.ac.uk Wed Jul 5 13:55:56 1995 From: John Oversby To: sci-ed@mailbase.ac.uk Cc: john oversby Subject: 96.01.07 Modelling conference, Reading, UK Modelling conference, Leighton Park School, Reading (next to the university), 7th January, 1996, 10 am - 4 pm The conference will deal with areas of modelling in school science and technology, in museum education, and in science and technology at large. A leaflet explaining the nature of the programme is available from Mrs Y Lowe, Department of Science & Technology Education The University of Reading Bulmershe Court Earley Reading RG6 1HY UK Telephone 01734 318869 Fax 01734 318650 e-mail esslowey@reading.ac.uk Call for registration: 10 pounds sterling, inclusive of refreshments and buffet lunch. There will be ample room for parking. Places are limited and will be allocated in order of application. Please supply details of name, institution, correspondence address and telephone/fax numbers, and area(s) of interest. Call for poster papers: please provide a title and a synopsis for consideration by the organising committee by September 30th. Poster papers should relate directly to the theme of the conference and will be displayed during an extended lunch period. More details should be available with the ASE preliminary handbook for the Reading Meeting, sent to members of ASE in September. The Modelling Conference follows on immediately after the ASE Annual Meeting. Please contact me with any further questions. John Oversby - on behalf of the organising committee. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Thu Nov 16 13:57:00 EST 1995 Message-ID: <199511161932.OAA00517@chi.xensei.com> Date: Thu, 16 Nov 1995 14:32:51 -0500 From: Charles Wyatt Subject: 96.02.01 3rd Annual Exploiting Molecular Diversity To: Cambridge Healthtech Institute, producer of meetings of interest to biomedical professionals is announcing their upcoming meeting, "Third Annual Exploiting Molecular Diversity, Small Molecule Libraries for Drug Discovery," to be held January 29-31, 1996 at the Hotel Del Coronado in Coronado California. (This meeting is to be immediately followed by "Solid Phase Synthesis: Developing Small Molecule Libraries," to be held on February 1-2, 1996). Topic Description: The use of combinatorial libraries has rapidly moved from curiosity to a fundamental technique that is revolutionizing high-throughput screening for drug discovery. The technology addresses a prime bottleneck, which has been the limitation of the available diversity of compounds to be screened. Further progress is still needed to expand diversity, to optimize strategies for identifying new leads, and for analoging of current leads. The progress of programs at many of the leading firms using combinatorial libraries, as well as innovations by various newer entrants into the field, will be presented. The third day of the meeting will feature targets and resulting compounds being developed by pharmaceutical and biotechnology companies. Session Chairs: Dr. Kevin Burgess, Texas A & M University Dr. Irwin Chaiken, University of Pennsylvania School of Medicine Dr. Richard A. Houghten, Torrey Pines Institute for Molecular Studies and Houghten Pharmaceuticals, Inc. Dr. Stuart A. Kauffman, Sante Fe Institute Dr. Michael R. Pavia, Sphinx Pharmaceuticals Dr. Michael Pirrung, Duke University Additional Speakers: Dr. John J. Baldwin, Pharmacopeia, Inc. Dr. Barr E. Bauer, MDL Information Systems, Inc. Dr. Douglas S. Clark, University of California, Berkeley, and EnzyMed,Inc. Dr. P. Dan Cook, Isis Pharmaceuticals, Inc. Dr. Richard Cramer, Tripos, Inc. Dr. E. Keith Davies, Chemical Design Ltd. Dr. Manoj C. Desai, Chiron Corporation Dr. Sheila DeWitt, DIVERSOMER Technologies, Inc. Dr. Robert O. Fox, The University of Texas Medical Branch at Galveston Dr. Mark A. Gallop, Affymax Research Institute Dr. Cheryl D. Garr, Panlabs Incorporated Dr. Todd L. Graybill, 3-Dimensional Pharmaceuticals, Inc. Dr. Joseph C. Hogan, Jr., ArQule, Inc. Dr. Michael Kahn, Molecumetics Ltd. Dr. Michal Lebl, Selectide Corporation/Hoechst Marion Roussel Dr. Christopher J. Molineaux, Pharmaceutical Peptides, Inc. Dr. Peter L. Myers, CombiChem, Inc. Dr. Peter V. Pallai, Procept, Inc. Dr. Alex Polinsky, Alanex Corporation Dr. Steven L. Teig, CombiChem, Inc. Dr. Katie A. Thompson, ChromaXome Corporation Dr. Barry E. Toyonaga, Ontogen Corporation Dr. Gary T. Wang, Abbott Laboratories Dr. Mark A. Wuonola, SCRIPTGEN Pharmaceuticals, Inc. Advance registration deadline: December 15, 1995. For more information, contact Cambridge Healthtech Institute. ______________________________ Cambridge Healthtech Institute 1037 Chestnut Street Newton Upper Falls, MA 02164 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ tel: 617.630.1300 fax: 617.630.1325 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ inquiries@healthtech.com World Wide Web http://www.healthtech.com/conferences [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Mon Oct 9 15:00 EDT 1995 From: "Goodin, Bill" To: chemistry@ccl.net Cc: "Goodin, Bill" Subject: 96.02.12 UCLA Computer-Aided Molecular Design Date: Sun, 08 Oct 95 17:12:00 PDT On February 12-15, 1996, UCLA Extension will present the short course, "Computer-Aided Molecular Design", on the UCLA campus in Los Angeles. The instructors are Richard Judson, PhD, Sandia National Laboratories; Michael Colvin, PhD, Sandia National Laboratories; and Tony Hopfinger, PhD, University of Illinois at Chicago. This course provides a broad introduction to computer-aided molecular design. It describes how computational methods can be appropriately applied to real-world problems in the pharmaceutical, biotechnology and chemical industries. A variety of methods are discussed, ranging from statistical methods based on experimental data to high level ab initio quantum chemical calculations. The methods to be introduced include molecular dynamics, quantum chemistry, statistical methods such as QSAR (Quantitative Structure Activity Relationships), and diffusion and compartment models for drug delivery. Sections of the course also introduce homology-based protein modeling and general purpose optimization methods used across a range of computational chemistry methods. The course combines descriptions of methods with applications to specific areas, including predictions of physical properties of molecules (solubilities, conformations, pKa, diffusion coefficients, etc.), predictions of binding properties of drugs (binding geometries and energetics), and statistical prediction of various properties from experimental data. Each method is illustrated with a case study, and the material in the lectures are reinforced through hands-on computer laboratory sessions. The course is designed to benefit: o Professionals in the pharmaceutical, biotechnology or chemical industry who are evaluating the usefulness of molecular modeling o Professionals moving into the area of modeling o Modelers who are expert in one field but who wish to broaden their expertise. Major benefits from the course include: o How computer modeling can be used for the design of molecules o How to choose the appropriate modeling method for specific problems o How to apply standard molecular modeling tools o How to assess the accuracy of predictions made by computer models. The course fee is $1395, which includes extensive course materials. For additional information and a complete course description, please contact Marcus Hennessy at: (310) 825-1047 (310) 206-2815 fax mhenness@unex.ucla.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From info@daylight.com Wed Nov 22 21:18:00 EST 1995 Date: Wed, 22 Nov 95 19:16:54 MST From: info@daylight.com (Daylight Information) Message-Id: <9511230216.AA08910@day.daylight.com> To: jkl@ccl.net Subject: 96.02.27 Daylight User Group Meeting MUG96 Daylight Chemical Information Systems, Inc. ANNOUNCEMENT Daylight User Group Meeting: MUG '96 February 27 - March 1, 1996 Santa Fe, NM You are invited to join us for the tenth annual Daylight user-group meeting. Sessions taking place over three and a half days will include tutorials, introduction of new software, user presentations, and future developments. See below for the prelimary agenda. MUG '96 will be held at the Eldorado Hotel, 309 W. San Francisco St., a few blocks west of the Santa Fe Plaza. We're going to try a different meeting format this year (as discussed at the MUG '95 "futures" session). There is nothing actually wrong about the old format -- it did serve us for nine consecutive years of wonderful meetings. But (as with chemical information formats) we can always try to do better. Here is the preliminary schedule: ------------------------------------------------------------------------------- Daylight User Group Meeting: MUG '96 February 27 - March 1, 1996 Santa Fe, NM Preliminary Schedule Tuesday-Friday: 8:00- 8:30 Continental breakfast 10:30-11:00 Coffee break each day in meeting room 1:00- 2:00 Lunch provided each day at Eldorado 2:00- 7:00 (Tues-Thur) Free time to talk, ski, hack, visit museums, etc. Computers will be available in break-out room. February 27th Tuesday: 8:30-10:30 Daylight software overview 11:00- 1:00 Database design & management 1:00- 2:00 Lunch 7:00- 9:00 Interesting toolkit applications February 28th Wednesday: 8:30-10:30 Daylight Release 4.5 "New tools, new interfaces" 11:00- 1:00 Reaction toolkit and databases 1:00- 2:00 Lunch 4:30 Bus leaves for ski lodge 7:30 Banquet at Santa Fe Ski Lodge February 29th Thursday: 8:30-10:30 User presentations 11:00- 1:00 More user presentations 1:00- 2:00 Lunch 7:00- 9:00 Sitting in the zero-cost seat March 1st Friday: 8:30-10:30 Future directions 11:00- 1:00 Open discussion 1:00- 2:00 Lunch 2:00 Tear-down Note Workstations will be available for use all week except Wednesday evening. Snacks and soft drinks will be served Tuesday-Thursday afternoons. ------------------------------------------------------------------------------- This is close to the the Faraday Society format which was popularized by the Gordon Research Conferences. The chief feature is that the afternoons are not formally scheduled. This suits our meeting well, allowing conferees to get out in the sunshine, walk about and talk to each other, allows time for a poster session and encourages leisurely hands-on use of the machines. Due to the evening sessions we retain 6 hours of formal presentations per day, but (unlike the GRC's) we're not scheduling one after the banquet. As always, a number of workstations will be available for hands-on use each afternoon. In past years, we've had a wonderful collection of innovative research papers, reports, posters, and software demonstrations presented by users. Let's keep it up. All "muggers" are invited to contribute in any of these forms. Senior research scientist or student, if you've done something clever with the toolkit (or chem info in general), this means you. It's amazing how many of the ideas presented at these meetings turn in to tools which get used in unexpected ways and and turn into new ideas which get turned into new tools. The preliminary agenda allows plenty of time for user presentations. If you want to give a talk or poster, indicate so on the registration. The banquet will again be held on Wednesday evening at the Santa Fe Ski Lodge, in the mountains 4000' above Santa Fe. Be sure to bring your snow-suits! Registration: Registration fee is $325 for all four days. Prices include breakfast and lunch each day and a banquet dinner Wednesday evening. Call for academic discount and any other arrangements. If you have World Wide Web access, please pre-register online via the Daylight meetings page at http://www.daylight.com/Meetings1.html. (You will still need to send your fee to be officially registered.) If you do not have WWW access, please complete the form below and mail it with fees to the Irvine Daylight office. Hotel reservations should be made directly with the Eldorado Hotel at 800-955-4455 (or 505-988-4455, fax=505-988-5376). Ask for the Daylight "MUG '96 Meeting" rate. Rooms (single or double) are $103/night + tax. For further information, please email Info@Daylight.com, or call the corporate office at (714)476-0451. The Daylight Krewe. Tue Nov 21 1995 -------------------------------------------------------------------------------- Daylight MUG '96 Registration Form ---------------------------------- Name ______________________________________________________ Organization ______________________________________________ Email ____________________________ Phone ____________________________ Address ___________________________________________________ ___________________________________________________ ___________________________________________________ Planned days of attendance: Tuesday, February 27 _____ (please check) Wednesday, February 28 _____ Thursday, February 29 _____ Friday, March 1 _____ Would you like to give a talk or poster? If yes, describe. Send this completed form with fee to: Daylight CIS, Inc. 18500 Von Karman Ave., #450 Irvine, CA 92715 (714) 476-0451 (714) 476-0654 (fax) ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From jkl Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: jkl@ccl.net To: jkl@ccl.net Subject: 96.03.21 Lead Generation and Optimization Lead Generation and Optimization March 21-22, 1996 New Orleans, Louisiana Sponsor: Strategic Research Institute Contact: Mark Alexay at 800-599-4950 to request a brochure The meeting is a two-day, applied drug discovery workshop featuring 20 industry and academic speakers and scheduled to take place the Thursday and Friday before ACS annual metting begins Mark Alexay [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.03.24 American Chemical Society in New Orleans Call for Papers =============== A symposium entitled 'Handling the Information Explosion in Combinatorial Chemistry' will be held in the Division of Chemical Information (CINF) of the ACS at the 1996 Spring Meeting, New Orleans, March 24-29 1996. The symposium will focus on the problems of handling the massive amount of chemical information generated by combinatorial chemistry projects. Presentations are invited which discuss the problems of registration of libraries and their components; searching in combinatorial library databases; tracking of libraries, components and precursors; and ties between chemical information systems and automated synthesis and screening. Contributions which avoid direct sales pitches are invited from vendors and papers from end-users describing their experiences using commercial combinatorial chemistry software, developing in-house systems or integrating combinations of the two are particularly welcome. If you are interested in contributing to this symposium, please send a short summary highlighting the topics you wish to address to the address below. Official ACS abstracts are due by 1st Novemeber. Please send your summary and any enquiries to: Mark G. Bures, Robert D. Brown, Yvonne C. Martin Abbott Laboratories, D47E/AP10, 100 Abbott Park Road Abbott Park, IL 60064-3500. Phone: (708) 937 4981 (secretary) Fax: (708) 937 2625 Internet: mark.bures@abbott.com, brownr@abbott.com, yvonne.martin@abbott.com. ================================================================= CORRECTED SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Monte Carlo Methods in Chemistry 211'th American Chemical Society National Meeting New Orleans March 24-29, 1996 Sorry I messed up the dates on the previous announcement. The sessions are on the 24th and 25th. Purpose: This symposium will focus on the use of Monte Carlo in all of computational chemistry. There will be sessions on Monte Carlo in classical dynamics, statistical mechanics, and quantum mechanics, both in theory and applications. Sponsor: The Computers in Chemistry Division of the American Chemical Society. Program: Sunday, March 24, 9 a.m. - 12 p.m. Monte Carlo methods for Quantum Systems Sunday, March 24, 2 p.m. - 5 p.m. Monte Carlo methods in Classical Mechanics Monday, March 25, 9 a.m. - 12 p.m. Monte Carlo methods, general (optimization, etc.) Format: There will be six 30 minute talks in each session for a total of 18 talks. All other contributions will be put into the poster sessions. Oral presentations are on a first-come-first-served basis. Deadline: All abstracts must be submitted to me no later than October 1, 1995. Please send me e-mail a.s.a.p if you wish to give an oral presentation. Those people who have already indicated that they will definitely come just need to send me the ACS abstract form. Those who have contacted me, but did not state definitely that they wish to be on the program, please send e-mail to confirm whether or not you are coming. Abstracts: All abstracts must be submitted on an OFFICIAL ACS abstract form. If you don't have one, contact me or you can get sent to you from the ACS web site, www.acs.org. ======================================================================== Brian L. Hammond _/_/_/_/ _/_/_/ _/_/_/_/_/ Computational Research Div. _/ _/ _/ _/ Fujitsu America, Inc. _/_/_/ _/_/_/_/_/ _/ 3055 Orchard Drive _/ _/ _/ _/ San Jose, CA 95134 _/ _/ _/ _/_/_/_/_/ Tel: (408) 456-7322 Fax: (408) 456-7071 Email: brianh@fai.com ========================================================================= **************** Call for Papers National ACS Symposium, New Orleans March 24 - 28, 1996 Symposium on "Computational Chemistry Assisted Drug Discovery" **************** This symposium will focus on areas of computational chemistry that have been fruitfully applied as part of the drug discovery process. Any area of computational chemistry may be included, however, the emphasis should be on the application of computational methodologies rather than the details of methodological development. The highest priority will be given to relatively new drug - related discovery stories, even if the projects have not, as yet, reached fruition. It is recognized that computational chemistry is usually only part of the overall discovery process. Contributors are, therefore, welcome (and encouraged) to present other aspects of the research program as appropriate, in addition to the computational chemistry component. Please submit a tentative title for your presentation and a brief description of its content. Responses prior to July 30, 1995 would be greatly appreciated. James R. Damewood damewoodjr@zen.com Lead Discovery Department Zeneca Pharmaceuticals 1800 Concord Pike Wilmington, DE 19897 ========================================================================= >> CALL FOR PAPERS << --------------- I am organizing a symposium for the Division of Chemical Information (CINF) of the ACS entitled "Managing Information in Databases of Three-Dimensional Structures" at the Spring ACS meeting in New Orleans, 24-29 March 1996. I would like to broadly focus of the symposium on the several aspects of _3D_ information management (e.g. integration with modeling/relational data, generation/storage of 3D structures, flexibiliy in searching, efficient indexing methods, etc.), and especially those that are potentially problematic as the compound generation process becomes more automated (i.e., via combinatorial methods). All _scientific_ presentations are welcomed; sales/ marketing presentations are actively discouraged (commercial and academic alike!). If you would like to contribute to this symposium, please send me four (4) copies of a 150 word abstract, including the original ACS abstract form, before 30 October 1995 at: Scott D. Kahn Biosym/Molecular Simulations 555 Oakmead Parkway Sunnyvale, California 94086-4023 Phone: (408) 522-0100 (secretary) FAX: (408) 522-0199 Email: skahn@msi.com or sdk@biosym.com ACS abstract forms can be obtained from me or from ACS Headquarters (Tel. 202-872-4396; email: natlmtg@acs.org). ------ Scott D. Kahn, Biosym/MSI (408) 522-0100 Email : scott@ba.msi.com or skahn@msi.com FAX (408) 522-0199 ========================================================================= Symposium: Utilization of Information in Databases of Biologically Active Compounds Location: American Chemical Society 211th National Meeting Division of Chemical Information (CINF) New Orleans, Louisiana USA Date: March 24-28, 1996 This symposium will focus on information requirements during drug discovery and how information about biologically active compounds can be used at all levels of the drug discovery process. Several invited speakers have been confirmed for the symposium. If you are interested in contributing to this symposium, please send a summary of about 200 words describing your presentation by November 1, 1995 to: Robert W. Snyder MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Phone: (510) 895-1313 Fax: (510) 614-3652 Email: bobs@mdli.com Abstracts for accepted papers must be submitted by November 15, 1995 on official ACS abstract forms. For those wishing to attend, I look forward to seeing you in New Orleans. ========================================================================= Here is the preliminay schedule for the Computers in Chemistry Division's program for the New Orleans ACS meeting. Please remember that the deadline for getting abstracts in is the end of October (yes, it is earlier than several other divisions, but that's life). Although there is some leeway to the the deadline, I reserve the right to reject any paper submitted after the deadline. In any case, no paper will be accepted after my final program goes to ACS (notice I do not tell you when that date is...). The symposia organizers have made every attempt to accept as many contributed papers as possible. However, many of the symposia are expected to be popular. Therefore, I suggest you contact the organizer now if you are interested in submitting a paper to see if there is space available. There will always be room in the poster session (we had over 300 attendees to the poster session in Chicago, most stayed for the entire evening), as well as the general oral (although I recommend a poster, it seems to attract a larger audience). The preliminary agenda for New Orleans is: Symposium Sunday Monday Tuesday Wdnesday Thursday Applic in Env Chem P D S.E. MO Theory D D Drug Discovery D D P Object Oriented D Monte Carlo D A Experiment Design P D General Oral D General Poster E Sci Mix E Phys Prop Est P D Frugal Chemist D Databasing D Computers in Chemistry Award A D= All Day P= Afternoon A= Morning E= Evening Session Organizers Needed Despite the overall success of offering symposia, COMP still is in need of additional orgranizers for symposia at Las Vegas, Dallas and Boston (Fall 1997 and beyond). Organizing a symposium can be challenging, but at the same time, rewarding and enlightening. If you are interested in organizing a symposium, or have ideas for new symposia within COMP, do not hesitate to contact the Program Chair (that's me, folks). The electronic poster session was a big hit, with over 1000 "visitors" to the infobahn homepage. We are intending to attempt another electronic poster session again in New Orleans, but with some modifications. Hopefully, ACS will not assign us a room for the electronic posters this time (causing a bit of confusion). Plus, it is our intent to a) list the posters in the program for Sunday, and b) have an Internet link outside of the COMP meeting rooms (maybe even at the poster session...). Anyway, Ton, Henry and Steve deserve lots of thanks for making it work in Chicago. George Famini COMP Program Chair The list of symposia (full title) and organizers for New Orleans is: Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI , Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1995 to respective session or symposium chairpersons. Molecular Modeling Applications to Environmental Problems - Dr. James Rabinowitz, USEPA, HERL, MD-68, Research Triangle Park, NC 27711; voice: (919)541-5714; fax: (919)541-0694; email: sar@linus.herl.epa.gov. Semi-Empirical Molecular Orbital Methods: Is There a Future? - Dr. Andrew J. Holder, Department of Chemistry, University of Missouri, Kansas City, MO 64110; voice: (816)235- 2293; email: aholder@vax1.umkc.edu. Computational Chemistry Assisted Drug Discovery - Dr. James Damewood, Zeneca Pharmaceuticals, Department of Medicinal/Structural Chemistry, 1800 Concord Pike, Wilmington, DE 19897; voice: (302)886-5792; email: damewoodjr@zen.com. Application of Object Oriented Programming Methodology to Computing in Chemistry - Dr. Dennis J. Gerson, IBM Consulting Group, 1507 LBJ Freeway MS/160601, Dallas, TX 75234; Voice: (214)280-1425; fax: (214)280-1486: email: gerson@vnet.ibm.com. Dr. Kevin Cross, Chemical Abstracts Service, 2540 Olentangy River Road, P.O. Box 3012, Columbus, OH 43210; voice: (614)447-3813 ext. 3192; fax: (614)447-3813; email kcross@acs.org. Monte Carlo Methods in Chemistry - Dr. Brian L. Hammond, Computational Research Div,Fujitsu America, Inc., 3055 Orchard Drive, San Jose, CA 95134; voice: (408) 456-7322; email: brianh@fai.com. Physical/Chemical Property Prediction - Dr. Lionel Carreira, Department of Chemistry, University of Georgia, Athens, GA 30602; voice : (706) 542-2050 or 2051; fax: (706) 542-9454; email: butch@sunlc2.chem.uga.edu. Frugal Chemists Software - Dr. Charles James, Department of Chemistry, University of North Carolina at Asheville, Ashevilee, NC 28804; voice (704)251-6443; fax: (704)251-6041; email: james@unca.edu. Experimental Design for Chemical Models - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@sumhcc1.hcc.com. New Methods in Databasing - Dr. Scott Kahn,Molecular Simulations, Inc, 555 Oakmead Parkway, Sunnvale, CA 94086; voice: (408)522-0100; fax: (408)522-0199; email: skahn@msi.com. Electronic Poster Session - Dr. Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115 Phone: (815)753-6863, smb@smb.chem.niu.edu, Fax: (815)753-4802 General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. ================================================================== CINF Program Are you planning to visit New Orleans next March? Are you planning= to present a paper or poster at the Spring ACS meeting? Read on. The Division of Chemical Information (CINF) of the ACS just concluded a very successful program at the Fall ACS meeting in Chicago and we hope to do the same in New Orleans. You will notice that the program adresses many of the issues facing information providers and users today in a fast changing environment. The topics range from the use of neural networks to the development of user-friendly interfaces for the occasional user. The titles of planned symposia and the names and addresses of the organizers are shown below. If you have material which you believe addresses any of the topics and and which you would like to present, now is the time to get organized and submit your abstract before the deadline (end of October) to the respective organizer(s). The framework of any symposium consists of invited papers but there is always room and need for additional presentations; we are inviting you take up the challenge and enjoy the enlightenment of stimulating discussions with your peers. Since the sessions generally fill up rapidly I suggest you contact the organizer(s) very soon to inquire if space is available. In addition to the structured symposia we offer you the possibility to present your research in a poster or general oral session. Did you ever want to discuss with your colleagues the results of complex patent searches or of developing effective pharmacophores and syntheses using biological or reaction databases? Did you develop new software, algorithms, databases or applications that improve on existing methodologies? Did you find new ways of teaching the use of chemical information to the non-specialist? We invite you to present your findings and send in your abstracts soon. Posters are the preferred medium since they generally attract larger audiences and provide a better forum for discussions. Any suggestions for future symposia (Orlando, San Francisco and Las Vegas) should be directed to me. We need your input! Hope to see you in New Orleans! Guenter Grethe CINF Program Chair ------------------------------------ Symposia for New Orleans: Program Chair: Guenter Grethe, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577. Tel.: (510) 895- 1313, ext.1430; Fax: (510) 614-3652; e-mail: guenter@mdli.com. Assistant Chair: Jacqueline Macia, Chapman & Hall, One Penn Plaza, New York, NY 10119. Tel.: (301) 699-7777; Fax: (301) 699-1110; e-mail: jamacia@cpcug.org. Four (4) copies of 150-word abstract including the original ACS abstract form are due October 30, 1995, to respective session or symposium chairpersons. To obtain abstract forms contact your session chairperson or ACS Headquarters: Tel.: (202) 872-43961; e-mail: natlmtg@acs.org. General Papers and Posters - Guenter Grethe, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, (510) 895-1313, ext, 1430, fax (510) 614-3652, e-mail guenter@mdli.com Neural Networks in Chemistry - Johann Gasteiger, Computer-Chemie- Centrum, Institut fuer Organische Chemie, Universitaet Erlangen- Nuernberg, Naegelsbachstr. 25, D-91052 Erlangen, Germany, +49 9131 856570, fax +49 9131 856566, e-mail johann.gasteiger@eros.ccc.uni- erlangen.de AI-Based (=93Smart=94) Techniques for End-User Searching - Jacqueline Macia, Chapman & Hall, One Penn Plaza , New York, NY 10119, (301) 699-7777, fax (301) 699-1110, e-mail jamacia@cpcug.org Managing the Information Explosion in Combinatorial Chemistry - Mark G. Bures, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064-3500, (708) 937-5458, fax (708) 937-2625, e-mail mark.bures@abbott.com Managing Information in Databases of Three-Dimensional Structures - Scott D. Kahn, Molecular Simulations, Inc., 555 Oakmead Parkway, Sunnyvale, CA 94086, (408) 522-0100, fax (408) 522-0199, e-mail skahn@msi.com Information Needs of Regulated Chemical Research - Darleen Looney, American Cyanamide, P. O. Box 400, Princeton, NJ 08543- 4000, (609) 799-0400, fax (609) 275-3535, e-mail looneyd@pt.cyanamid.com Utilization of Information in Databases of Biologically Active Compounds - Robert W. Snyder, MDL Information Systems, Inc., 14600 Catalina Street, San Leandro, CA 94577, (510) 895-1313, ext.1162, fax (510) 614-3652, e-mail bobs@mdli.com Use of Chemical Information in Academia - Kitty Porter, Duke Chemistry Library, PO Box 90355, Durham, NC 27708-0355, (919) 660-1578, fax (919) 681-8666, e-mail: kitty@chem.duke.edu. Environmental Information Management - John J. Brennan, Rohm and Haas Company, 100 Independence Mall West, Philadelphia, PA 19106- 2399, (215) 592-2429, fax (215) 592-6761, e-mail: mahijb@rohmhaas.com. ================================================================= A Frugal Chemist's Software Symposium will be held by the Computers in Chemistry (COMP) Division of the American Chemical Society at the Spring Meeting, New Orleans, March 24-29 1996. Frugal is defined as: avoiding unnecessary expenditure of money, thrifty, costing little, inexpensive. The symposium will focus on using different software to do research or teach chemistry on a budget. Presentations are invited about software or applications of existing software which have been used to accomplish a chemist's goals when money is limited. A title, and short abstract is needed by November 1st, 1995. Send abstracts and questions to: Dr. Charles G. James, Jr. Dept. of Chemistry, University of North Carolina at Asheville Asheville, NC 28804-3299, USA, VOICE: (704)251-6443 FAX: (704)251-6041 E-mail: james@unca.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-mol-diversity@LISTSERV.ARIZONA.EDU Mon Oct 2 07:49:00 EDT 1995 Message-ID: <9510020732.AA16976@cas.org> Date: Mon, 2 Oct 1995 07:32:07 EDT From: Wendy Warr Subject: 95.04.14 Phytochem diversity meeting, Sussex Comments: To: chemind-l@derwent.co.uk, isisforum-l@mdli.com To: Multiple recipients of list MOL-DIVERSITY PHYTOCHEMICAL DIVERSITY: A SOURCE OF NEW INDUSTRIAL PRODUCTS April 15-17, 1996; University of Sussex, Brighton, UK organised by RSC Industrial Division Biotechnology Group This international meeting will encompass the special considerations involved in obtaining novel fine chemicals from plants which have potential industrial use e.g., medicinal agrochemical and cosmetic. Contact Mrs. ES Wellingham +44 (0)1275 853311 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chemistry@ccl.net Tue Oct 10 17:03:11 1995 Date: Tue, 10 Oct 1995 13:09:01 -0700 From: Kathy Robins Subject: 96.04.03 West Coast Theor. Chem. Conf. To: chemistry@ccl.net ***************************************************** * * * West Coast Theoretical Chemistry Conference * * April 3-5, 1996 * * First Announcement * * * * Invited Speakers: * * * * Prof. Bernhard Schlegel - Wayne State Univ. * * Prof. Barbara Garrison - Penn. State Univ. * * Prof. Carl Lineberger - University of Colorado * * Prof. Dennis Salahub - University of Montreal * * * * * ***************************************************** The 17th annual West Coast Theoretical Chemistry Conference will be held at the University of Nevada, Las Vegas on Wednesday, Thursday, and Friday, April 3-5, 1996. The conference will end at noon on Friday. If you would like to be added to the mailing list, please send an e-mail message to kathy@einstein.lv-chem.nevada.edu. Complete registration materials will be sent via U.S. Mail in early December. Current information on the conference can be obtained on the www at: http://www.nevada.edu:80/home/1/robinsk/html/. Kathleen Robins Assistant Professor Chemistry Department, UNLV [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Wed Oct 25 21:29:00 EDT 1995 Date: Wed, 25 Oct 1995 18:00:35 -0700 From: david@iris35.biosym.com (David Rigby) To: chemistry@ccl.net Subject: 96.04.08 Mater.Sci.Symp. 4-day Modeling Symposium Reminder Next year's spring MRS meeting will feature a 4-day symposium focusing on the current state-of-the-art in computational modeling of ceramics, metals and polymers (and any combinations of the above!). The meeting will be held in the San Francisco Marriott from April 8-12. All abstracts should be submitted to the MRS using either email, mail, fax, or the WWW by November 1. To request templates and/or submit abstracts contact the MRS by either of the following routes: email: s96@abstracts.mrs.org www: Direct submission via the web, see http://www.mrs.org (URL for meeting page is http://dns.mrs.org/meetings/spring96/CFPFB.S96.html) Mail: Send the completed abstract template from the July mailing of the MRS 1996 Spring Meeting Call For Papers booklet to: Abstract Enclosed Materials Research Society 9800 McKnight Road Pittsburgh, PA 15237 Fax: Fax the completed abstract template from the July mailing of the MRS 1996 Spring Meeting Call For Papers booklet to: (412) 367-4373 Questions regarding the actual program can be directed to organizers G. Ceder (Ceramics and Metals) and D. Rigby or B. Eichinger (Polymers). We look forward to receiving your abstract and to seeing you in San Francisco! With Best Wishes The "Symposium W" organizers. ------------------------------------------------------------------------------ SYMPOSIUM W: COMPUTATIONAL MATERIALS SCIENCE - STRUCTURAL, MECHANICAL AND TRANSPORT PROPERTIES Modeling the behavior of advanced materials systems, containing ceramics, metals and polymers, frequently requires the use of computational techniques spanning a vast range of length and time scales. Moreover, there is increasing interest in using properties calculated for a system at short length scales as input to calculations performed at longer length scales. This symposium will aim to provide a forum for researchers whose work involves ceramics, metals, or polymers to discuss the many facets of materials property modeling. The symposium is organized into four major sessions, focusing on electronic structure and energy methods, atomistic modeling, mesoscopic systems, and continuum methods. Contributions describing newly-developed simulation algorithms and methodologies are welcomed, in addition to papers dealing with applications to systems of technological interest. Papers focusing on the following areas are encouraged: - Use of quantum methods for developing atomistic forcefield parameters - Use of quantum methods for direct structure prediction - Approaches suitable for quantum and atomistic modeling of systems comprising combinations of inorganic, metallic and organic components (e.g. embedded atom methods, unified forcefields) - Atomistic simulation methods for investigation of - Mechanical Properties (elastic constants, yielding, creep, fracture, dislocations) - First principles prediction of phase stability in solids - Liquid-liquid phase separation - Systems containing interfaces (composites, coatings) - Transport phenomena (diffusion, shear viscosity, thermal conductivity) - Coarse-grained methods (e.g. integral equation theories) - General methods available for simulation of mesoscopic systems (colloidal behavior/flow of suspensions). - Modeling of microstructural evolution - Properties of anisotropic materials; aggregate models - Prediction of residual stress, strain and cracking, interfacial fracture toughness Potential contributors' attention is drawn to two related symposia - symposium S "Aqueous Chemistry and Geochemistry of Oxides, Oxyhydroxides and Related Materials", and symposium Y "Non-Classical Structure-Controlled Macromolecules (dendrimers)". Partial list of invited speakers: D. Pettifor (Oxford, UK), D. Vanderbilt (Rutgers), C. Van de Walle (Xerox), R. Jaffe (NASA), B. Burton (NIST), S. Foiles (Sandia National Laboratories), D. Srolovitz (Michigan), U. Suter (ETH, Zurich), C. Wolverton (NREL), A. Balazs (Pittsburgh), E. Nauman (RPI), H. Frost (Dartmouth), R. Phillips (Brown Univ.), I. Ward (Leeds, UK). Symposium Organizers Gerbrand Ceder Room 130-5041 Massachusetts Institute of Technology 77 Massachusetts Avenue Cambridge, MA 02139 Phone: (617) 253-1581 Fax: (617) 252-1020 email: gerd@lanai.mit.edu James R. Chelikowsky Department of Chemical Engineering University of Minnesota 421 Washington Avenue SE Minneapolis, MN 55455 Phone: (612) 625-4837 Fax: (612) 626-7246 email: jrc@msi.umn.edu Bruce E. Eichinger Biosym Technologies, Inc. 9685 Scranton Road San Diego, CA 92121 Phone: (619) 546-5540 Fax: (619) 458-0136 email: bruce@biosym.com Kim F. Ferris K2-44 Pacific Northwest Laboratory P.O. Box 999 Richland, WA 99352 Phone: (509) 375-3754 Fax: (509) 375-2186 email: kim@darter.pnl.gov David Rigby Biosym Technologies, Inc. 9685 Scranton Road San Diego, CA 92121 Phone: (619) 546-5596 Fax: (619) 458-0136 email:david@biosym.com ------------------------------------------------------------------------------ -- -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: owner-chemistry@ccl.net -- Original Sender From: Address: david@iris35.biosym.com CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search Web: http://www.ccl.net/chemistry.html [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemind-l@derwent.co.uk Wed Jun 28 21:30:26 1995 Date: Thu, 29 Jun 95 02:32 GMT From: GUENTER GRETHE To: Multiple recipients of list Subject: 96.06.02 4th Int. Conf. on CHEMICAL STRUCTURES 1996 This circular is being sent to multiple lists. FIRST CIRCULAR AND CALL FOR PAPERS FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 2, through Thursday, June 6, 1996 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program will be divided into separate plenary sessions, taking place each morning. Each session will start with a review of the subject, given by an invited speaker, followed by a series of related papers; suggested topics are shown elsewhere in this flyer. In addition there will be a new-product review session for commercial presentations, and an extended poster session and exhibition featuring both commercially available software and also software from research projects. These will form an integral part of the conference. The official conference language is English. Location and Accommodation: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. Registration and Fees: Registration for the entire conference, including full board and four nights lodging, conference dinner, and conference proceedings, is expected to be about Dfl 1450 (currently about $950 U.S., 600 pounds sterling, 1300 DM,or 1080 Swiss Francs). A limited amount of partial student grants will be available. Call for Papers: We invite papers and posters in the areas listed below and in related subject areas. If you would like to submit papers or posters, please send your abstract of maximum 150 words on official ACS Abstract Forms to Guenter Grethe by September 15, 1995. To receive forms for submitting abstracts please check the attached form. Abstracts may be sent by mail (original form), fax or e-mail. The e-mail copy must contain all data required on the original form. Abstracts will be reviewed by a Scientific Review Committee. Once notified of acceptance, you may be asked to prepare a manuscript for the conference proceedings. If you are interested in presenting a new-product review at a special afternoon session you should submit a title and a short summary by December 15, 1995, to Guenter Grethe. For Information: If you are interested in submitting a paper, poster, new-product review, or in exhibiting, please fill out the form in this announcement and return it to Guenter Grethe. For more information about the conference, contact: Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel:44 114 233 3170 Fax:44 114 234 3415 e-mail:barnard@bci1.demon.co.uk Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel:31 4120 61882 Fax:31 4120 62617 e-mail:v.geerestein@organon.akzonobel.nl Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel:1 510 895 1313 Fax:1 510 614 3652 e-mail:guenter@mdli.com Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel:49 69 7917 250 Fax:49 69 7917 511 e-mail:rluckenbach@beilstein.com Program Topics: We are seeking papers for the following plenary sessions: Combinatorial chemistry and diversomer technology - manipulation of large libraries of structures and associated data - generic/Markush structures - impact on synthetic methodology - clustering and diversity analysis Techniques for representing and managing large chemical structures - biomacromolecules and polymers Molecular modeling and managing three-dimensional databases - use of modeling in new compound discovery - computational methods - representation and searching of conformationally flexible compounds Chemical synthesis - representation and searching of chemical reactions - prediction of chemical syntheses and reaction products - classification of chemical reactions Posters can be submitted for any of the above and related areas, additionally the following topics can be addressed: - Representation and manipulation of inorganic compounds, including ceramics and composites - Structure-activity and structure-property relationships - Predicting and searching molecular properties - New algorithms for searching chemical structures - Discovering relationships between chemical structures and textual and numeric data - Structure elucidation - Future of chemical information, including electronic publishing and exchange formats Previous conferences were held at the same site in June of 1987, 1990 and 1993. Proceedings of those conferences have been published by Springer Verlag (1988,1993) and in the Journal of Chemical Information and Computer Sciences (1994). Organizing Committee: Dr. Guenter Grethe, Chairman MDL Information Systems, Inc. USA Mrs. Janet E.Ash United Kingdom Dr. John M. Barnard BCI Ltd. United Kingdom Mr. John E. Blackmore Infonology Ltd. United Kingdom drs. Charles L. Citroen Delft University of Technology The Netherlands Dr. Vincent J. van Geerestein B. V. Organon The Netherlands Dr. Reiner Luckenbach Beilstein Institut Germany Dr. Jacques Weber University of Geneva Switzerland ========================================================================= Please mail this part to Guenter Grethe: e-mail guenter@mdli.com ------------------------------------------------------------------------- - I am interested in the Fourth International Conference on Chemical Structures. ____ Please keep me on the mailing list. ____ I would like to present a paper. ____ Please send me an abstract form. ____ I would like to present a poster. ____ Please send me an abstract form. ____ I would like to present a new-product review. ____ I (we) would like to have a stand in the exhibition. Name: _________________________________________________________________ Address: ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ Telephone Number: _____________________________________________________ Fax Number: ___________________________________________________________ E-mail service and id: ___________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From pbagus@nsf.gov Wed May 17 17:56:38 1995 From: Date: Wed, 17 May 95 17:55:46 EST To: jkl@ccl.net Cc: ricart@argo.urv.es, work@hal6000.qf.ub.es Subject: 96.06.02 THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS (CAT-96) Author: ricart@argo.urv.es (Josep M. Ricart) at NOTE 6th INTERNATIONAL CONFERENCE ON THEORETICAL ASPECTS OF HETEROGENEOUS CATALYSIS >>>>>>>>>>>>>>>>>>>>>>>>>>> C A T - 9 6 <<<<<<<<<<<<<<<<<<<<<<<< TARRAGONA CATALONIA, SPAIN JUNE 2-7, 1996 ------------------ FIRST ANNOUNCEMENT For latest look up: http://www.quimica.urv.es/~cat96/cat96.html Dear Colleague: After the success of the five previous meetings, (Lyon, 1986; Zacopane, 1988; Berkeley, 1990; Krakow, 1992 and Berlin, 1994) we cordially invite you to participate in the 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis, which will be held in Tarragona, Spain, 2-7 June 1996. Tarragona was founded by the Romans in about 218 B.C. Many monuments have been preserved from the time when it was the capital of the Hispania Citerior: praetorium, circus, amphitheatre, aqueduct, forum walls etc. Situated on the mediterranean coast, Tarragona is a fine, commercially active city of 110,000 inhabitants; it has pleasant avenues, a look-out point over the Mediterraneum and an archeological walk round the old city walls. It is easily accesible by air, rail or road. Barcelona airport is about 90 Km away and linked to Tarragona by numerous trains. The E-2 highway links Tarragona to the main routes in Spain and abroad. SCIENTIFIC PROGRAM The scientific program will include oral lectures and poster presentations; there will be both invited and, a few, contributed lectures. It is also planned to organize a roundtable discussion session. SCOPE There are two primary objectives for this meeting. The first is to report information about recent advances in the study and understanding of surface properties and processes relevant to catalysis. The second is to develop and strengthen interactions between theory and experiment. The major focus of the meeting will be on theory but there will be several experimental presentations which will help to establish connections between measured properties and theoretical interpretations. TOPICS Metals and/or metal oxides in catalytic systems. Theoretical concepts and computational methods. Reactions on surfaces and clusters. Acid-base catalysis. Thin films and supported clusters. Surface reaction dynamics. SCIENTIFIC COMMITTEE G. Ertl (Germany). D. King (England). R. van Santen (The Netherlands). H. Sellers (USA). V. Staemmler (Germany). INVITED SPEAKERS The following scientists have already agreed to present an invited lecture: M. Asensio (Spain). P. S. Bagus (USA). R. Dovesi (Italy). W. A. Goddard III (USA). D. W. Goodman (USA). O. Gropen (Norway). M. Grunze (Germany). K. Hermann (Germany). D. King (England). G. Pacchioni (Italy). F. Ruette (Venezuela). M. Salmeron (USA). J. Sauer (Germany). H. Sellers (USA). U. Wahlgren (Sweden). ORGANIZING COMMITTEE P. S. Bagus, U. Barcelona. R. Caballol, U. Rovira i Virgili. J. Casanovas, U. Rovira i Virgili. A. Clotet, U. Rovira i Virgili. F. Illas, U. Barcelona. A. Povill, U. Barcelona. J. M. Ricart, U. Rovira i Virgili. J. Rubio, U. Barcelona. C. Sousa, U. Barcelona. S. Zurita, U. Barcelona. PROCEEDINGS Selected papers will be published as a special issue of a scientific journal. REGISTRATION FEE The registration fee for active participants will be US$ 250. This includes a book of abstracts to be distributed at the meeting and a bound Conference Proceedings to be distributed as soon as possible after the Conference. The Conference Dinner, other social events, and the coffee breaks are also included. A small number of fellowships to cover the conference fees for students will be available. Please request information through the conference E-mail address. ACCOMODATION Accomodation may be reserved on the registration form which we will be distributed together with the Second announcement. ACCOMPANYING PERSONS A social program will be arranged for accompanying persons. No registration fee is required. SECOND ANNOUNCEMENT Second circular will be distributed around November 1995 to those who send the pre-registration form before September 30th 1995. UNDER THE AUSPICIES OF Universitat Rovira i Virgili. Universitat de Barcelona. Comissionat per a Universitats i Recerca - CIRIT DGYCIT Societat Catalana de Quimica. Grup de Quimica Teorica de Catalunya. INFORMATION Prof. Dr. F. Illas, Prof. Dr. J.M. Ricart, Dept. Quimica Fisica, Dept. Quimica, Universitat de Barcelona Universitat Rovira i Virgili C/ Marti i Franques, 1 P. Imperial Tarraco 08028 Barcelona 43005 Tarragona SPAIN SPAIN Phone: 34-3-4021229 Phone: 34-77-559568 Fax: 34-3-4021231 Fax: 34-77-559563 Conference e-mail:cat96@quimica.urv.es Please circulate this first announcement among your colleagues. ________________________________________________________________ ================================================================ PRELIMINARY REGISTRATION FORM Please fill out and return. Last name: First name: Organization: Department: Street address: City and code: Country: E-mail: Tel: Fax: I plan to participate : YES: ____ PROBABLY: _____ I would like to make a contribution: YES: ______ NO: ______ Preferred form for my contribution: POSTER: _____ ORAL _____ Tentative title: _______________________________________________________________________ Number of accompanying persons: ________ <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From GUENTER@mdli.com Wed Sep 6 19:19:00 EDT 1995 Date: Wed, 06 Sep 1995 16:04:04 -0800 (PST) From: GUENTER GRETHE Subject: 96.06.02 4th Int. Conf. Chem. Structures To: chminf-l@iubvm.ucs.indiana.edu, ccl@ccl.net Cc: chemind-l@derwent.co.uk Message-Id: <01HUYMNAI2O2IIS03O@mdli.com> This is reminder that the deadline for submitting abstracts is November 15, 1995. If you intend to present a paper or poster at the conference and have not send in your abstract please use e-mail (guenter@mdli.com) to mail your 200-word abstract to me. Interest is great and abstracts are coming in, don't delay! FOURTH INTERNATIONAL CONFERENCE ON CHEMICAL STRUCTURES Sunday, June 2, through Thursday, June 6, 1996 Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands Sponsors: Chemical Structure Association (CSA) Chemistry-Information-Computer Division of the Society of German Chemists (GDCh) Division of Chemical Information of the American Chemical Society (ACS) New Swiss Chemical Society (NSCS) Royal Netherlands Chemical Society (KNCV) Royal Society of Chemistry, Chemical Information Group (RSC) The International Conference on Chemical Structures brings together an international group interested in handling chemical structures and related topics. Participants discuss research and development in the processing, storage, retrieval and use of chemical structures. The conference fosters cooperation among organizations and researchers involved with chemical structures and chemical information. Program: The conference will open with a keynote address on Sunday afternoon, June 2, and will continue until lunchtime on Thursday, June 6. The main technical program will be divided into separate plenary sessions, taking place each morning. Each session will start with a review of the subject, given by an invited speaker, followed by a series of related papers; suggested topics are shown elsewhere in this flyer. In addition there will be a new-product review session for commercial presentations, and an extended poster session and exhibition featuring both commercially available software and also software from research projects. These will form an integral part of the conference. The official conference language is English. Location and Accommodation: The conference will take place at the Leeuwenhorst Congress Center, Noordwijkerhout, The Netherlands. This is a modern, comprehensive center, which is easily reached from Schiphol airport and readily accessible from major European cities by train or automobile. The Center, near Leiden and approximately equidistant from Amsterdam and Den Haag, is in a quiet rural setting only 2 km from the dunes and 4 km from the beach. There are a number of recreational facilities available, including tennis courts, an indoor swimming pool, and bicycle rentals. Accommodation at the Center includes single and twin-bedded rooms, each with its own shower and toilet, some have a bath. All rooms have telephones. Registration and Fees: Registration for the entire conference, including full board and four nights lodging, conference dinner, and conference proceedings, is expected to be about Dfl 1450 (currently about $950 U.S., 600 pounds sterling, 1300 DM,or 1080 Swiss Francs). A limited amount of partial student grants will be available. Call for Papers: We invite papers and posters in the areas listed below and in related subject areas. If you would like to submit papers or posters, please send your abstract of maximum 150 words on official ACS Abstract Forms to Guenter Grethe by September 15, 1995. To receive forms for submitting abstracts please check the attached form. Abstracts may be sent by mail (original form), fax or e-mail. The e-mail copy must contain all data required on the original form. Abstracts will be reviewed by a Scientific Review Committee. Once notified of acceptance, you may be asked to prepare a manuscript for the conference proceedings. If you are interested in presenting a new-product review at a special afternoon session you should submit a title and a short summary by December 15, 1995, to Guenter Grethe. For Information: If you are interested in submitting a paper, poster, new-product review, or in exhibiting, please fill out the form in this announcement and return it to Guenter Grethe. For more information about the conference, contact: Dr. John M. Barnard Barnard Chemical Information Ltd. 46 Uppergate Road Stannington Sheffield S6 6BX United Kingdom Tel:44 114 233 3170 Fax:44 114 234 3415 e-mail:barnard@bci1.demon.co.uk Dr. Vincent J. van Geerestein N. V. Organon P.O.Box 20 5340 BH Oss The Netherlands Tel:31 4120 61882 Fax:31 4120 62617 e-mail:v.geerestein@organon.akzonobel.nl Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 USA Tel:1 510 895 1313 Fax:1 510 614 3652 e-mail:guenter@mdli.com Dr. Reiner Luckenbach Beilstein Institut Varrentrappstrasse 40-42 D-60486 Frankfurt Germany Tel:49 69 7917 250 Fax:49 69 7917 511 e-mail:rluckenbach@beilstein.com Program Topics: We are seeking papers for the following plenary sessions: Combinatorial chemistry and diversomer technology - manipulation of large libraries of structures and associated data - generic/Markush structures - impact on synthetic methodology - clustering and diversity analysis Techniques for representing and managing large chemical structures - biomacromolecules and polymers Molecular modeling and managing three-dimensional databases - use of modeling in new compound discovery - computational methods - representation and searching of conformationally flexible compounds Chemical synthesis - representation and searching of chemical reactions - prediction of chemical syntheses and reaction products - classification of chemical reactions Posters can be submitted for any of the above and related areas, additionally the following topics can be addressed: - Representation and manipulation of inorganic compounds, including ceramics and composites - Structure-activity and structure-property relationships - Predicting and searching molecular properties - New algorithms for searching chemical structures - Discovering relationships between chemical structures and textual and numeric data - Structure elucidation - Future of chemical information, including electronic publishing and exchange formats Previous conferences were held at the same site in June of 1987, 1990 and 1993. Proceedings of those conferences have been published by Springer Verlag (1988,1993) and in the Journal of Chemical Information and Computer Sciences (1994). Organizing Committee: Dr. Guenter Grethe, Chairman MDL Information Systems, Inc. USA Mrs. Janet E.Ash United Kingdom Dr. John M. Barnard BCI Ltd. United Kingdom Mr. John E. Blackmore Infonology Ltd. United Kingdom drs. Charles L. Citroen Delft University of Technology The Netherlands Dr. Vincent J. van Geerestein B. V. Organon The Netherlands Dr. Reiner Luckenbach Beilstein Institut Germany Dr. Jacques Weber University of Geneva Switzerland ========================================================================== Please mail this part to Guenter Grethe: e-mail guenter@mdli.com ------------------------------------------------------------------------- - I am interested in the Fourth International Conference on Chemical Structures. ____ Please keep me on the mailing list. ____ I would like to present a paper. ____ Please send me an abstract form. ____ I would like to present a poster. ____ Please send me an abstract form. ____ I would like to present a new-product review. ____ I (we) would like to have a stand in the exhibition. Name: _________________________________________________________________ Address: ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ ______________________________________________________________ Telephone Number: _____________________________________________________ Fax Number: ___________________________________________________________ E-mail service and id: ___________________________________________________________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From watoc@ic.ac.uk Thu Aug 24 07:33:00 1995 Date: Thu, 24 Aug 95 12:29:41 +0100 Message-Id: <22080095181525@HUJIVMS> From: WATOC96 To: Multiple recipients of list Subject: 96.06.07 WATOC96 - 4th World Congress, Jerusalem WATOC '96 - CONFERENCE ANNOUNCEMENT WORLD ASSOCIATION OF THEORETICALLY ORIENTED CHEMISTS 4TH CONGRESS, JERUSALEM, ISRAEL, 7 - 12 JULY 1996 The purpose of the Fourth WATOC World Congress is to bring together scientists interested in the development of various theoretical methods, including molecular modeling, and their application to organic, inorganic, organometallic, biochemical, and biomedical problems. The WATOC Congress also is intended to attract experimentalists who may wish to employ computational methods in their research. Thirteen Plenary lectures, 40 invited talks and about 50 oral presentations, as well as two poster sessions, are scheduled. All presentations will be published in a special issue of the Journal of Molecular Structure (Theochem), as is the regular practice for all the plenary and invited lectures of WATOC conferences. About a third of the Congress will be dedicated to the development of theoretical methods, a third to applications in organic, inorganic, and organometallic chemistry, and a third will deal with biochemical/biomedicinal theory and applications. Plenary lectures will be delivered by the following distinguished scientists: T. Blundell, D. Cremer, W.F. van Gunsteren, K.N. Houk, P. Kollman, W. Kutzelnigg, K. Morokuma, J.A. Pople, H. Schwarz, S. Shaik, W. Thiel, F. Weinhold, and H. Weinstein. Invited speakers who already have agreed to participate include: D. Avnir, M.V. Basilevsky, W.T. Borden, T. Clark, D.S. Dudis, R. Elber, G. Frenking, J. Gauss, J. Gerrat, P.M.W. Gill, P.C. Hiberty, S. Hoz, A. Itai, U. Kaldor, M. Karni, W. Koch, D. Kost, P. Lam, J.P. Malrieu, K. Merz, K. Muller, S. Nagase, E. Osawa, A. Pross, P. Pyykko, L. Radom, G. Richards, H. Rzepa, A. Sali, J. Sauer, H.F. Schaefer, H.B. Schlegel, P.v.R. Schleyer, B. Schoichet, P. Schwerdtfeger, G. Scuseria, J. Skolnick, R. Sustmann, A. Warshel In addition to the scientific sessions, attractive social events are planned, as well as a program for accompanying persons. Pre- and post-conference tours of Israel (with possible inclusion of Jordan and Egypt) will be organized. Visas are guaranteed to all scientists who register. The Congress will take place at the Holiday Inn Crowne Plaza Hotel in Jerusalem which will be the most convenient location for the participants to stay. Several other hotels, located in the vicinity (within walking distance), are available at prices ranging from about $75 to $150 for a double room (including an Israeli, i.e., large breakfast, service charges and taxes -1995 prices). Prices for single occupancy are $70-$120 in the same hotels. A small number of rooms will be reserved in the student dormitories ($25 per room/night - with no breakfast included). Jerusalem may be reached easily from Ben-Gurion Airport near Tel-Aviv (ca. 45 min.). This is the regular airport for all international flights to Israel. Taxis offer excellent transportation from the airport to Jerusalem (about $45 for single, $10 for shared occupancy). Bus service is available as well for ca. $5. In order to receive circulars, we ask prospective participants to respond to this announcement by sending us their full names, address, tel. and fax numbers and e-mail address. Also, please indicate if you have access to World-Wide-Web (for future registration, hotel reservation, abstract transfer, etc purposes). For responses and/or further information, please contact: Prof. Amiram Goldblum, Chairman of WATOC '96 Tel. 972-2-758701, FAX: 972-2-410740 e-mail: watoc96@vms.huji.ac.il OR Prof. Yitzhak Apeloig, Program Chairman of WATOC '96 Tel. 972-4-293727, FAX: 972-4-233735 e-mail: chdean@techunix.technion.ac.il WATOC WWW server: http://www.ch.ic.ac.uk/ _______________________________________________________________ Amiram Goldblum Prof. of Pharmaceutical Chemistry Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email amiram@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ ------- On-line information available via http://www.ch.ic.ac.uk/watoc.html using Mosaic or other www client. To unsubscribe, send the message "UNSUBSCRIBE WATOC" to listserver@ic.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From chemistry-request@www.ccl.net Fri Oct 20 16:16 EDT 1995 Date: Fri, 20 Oct 1995 13:23:08 -0600 (CST) From: "Anthony J. Duben" Subject: 96.07.21 Summer Computer Simulation Conf To: chemistry@www.ccl.net Message-id: <20OCT95.14456615.0036.MUSIC@SEMOVM> Call for Papers -- 1996 Summer Computer Simulation Conference "Simulation, The Path through the Forest" July 21 - 25, 1996 Portland Hilton Portland OR sponsored by the Society for Computer Simulation You are cordially invited to participate in the 1996 Summer Computer Simulation Conference. SCSC '96 will feature contributions in all aspects of simulation and modeling related to discrete, continuous, and combined systems. Sessions will be organized to discuss current modeling and simulation practice, innovative approaches and research results. There will be contributed articles, state of the art reviews, tutorials, especially on simulation languages and environments, panels, professional development seminars, and a variety of exhibits by software vendors and publishers. SCSC '96 areas of interest include: Foundations of Simulation AI based simulation Computational Intelligence Distributed / Parallel Simulation Machine Learning Multimedia Object-Oriented Simulation Optimization Simulation Languages, Environments, and Methodologies Verification, Validation, and Accreditation Visualization and Virtual Reality Applications of Simulation Aerospace Land Vehicles Autonomous Systems and Robotics Computer Architecture Computer Systems and Networks Defense Systems Distributed Systems Environmental Applications Manufacturing Applications Physical and Chemical Sciences Engineering Applications Process Control Education and Training Applications Telecommunications Transportation Systems Submit four (4) copies of double-spaced abstracts or papers with a cover letter stating the name, address (postal and electronic), and phone and fax numbers of each author as well as the designated contact author to Society for Computer Simulation (SCSC '96) 4848 Ronson Court Suite L San Diego CA 92111-1810 Timetable: Dec 1, 1995, Two page Abstract due Feb 2, 1996, Notice of acceptance Apr 26, 1996, Camera ready manuscripts due. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 96.08.18 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> American Chemical Society Computers in Chemistry Division Boston Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. Pedagogical Session on Computational Chemistry - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY The Human Genome - Dr. Michael N. Liebman, Amoco Technology Group, Amoco Research Center, Mail Code F-2, Warrenville Rd and Mill St, Box 3011, Naperville, IL 60566; voice: (708) 961-7850; fax: (708) 420-3845; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Polymer Modeling - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness-Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8-401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)28402194; fax: (305)284-2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs.oit.unc.edu. Verification and Validation of Molecular Modeling Algorithms - George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From montero@coch01.chm.tu-dresden.de Thu Apr 6 12:37:09 1995 From: montero@coch01.chm.tu-dresden.de (Luis Montero) Message-Id: <9504061734.AA10974@coch01.chm.tu-dresden.de> Subject: 96.11.27 Conference on Chemistry (Santiago de Cuba) To: jkl@ccl.net Date: Thu, 6 Apr 1995 18:34:36 +0100 (NFT) Cc: montero@coch01.chm.tu-dresden.de (Luis Montero) The Cuban Chemical Society and the Universidad de Oriente, in Santiago de Cuba, invites to the 15th. CONFERENCE ON CHEMISTRY to be held in Santiago de Cuba, November 27 to 29, 1996. The languages of the meeting are Spanish and English. The goals are to expose and discuss scientific research results in the most general fields of Chemistry practiced in Cuba. This triennial Conference is considered as the national congress of Cuban chemists, usually having certain participation of guests from abroad. Some important personalities in the field of Computational an Theoretical Chemistry have stated their interest to attend the meeting and lecture there, as Russel Boyd and Roald Hoffmann, and some others are answering by the time. All those interested to receive more information can address their inquires to: Organizing Comitee 15th. Conference on Chemistry Universidad de Oriente Santiago de Cuba 90500, Cuba e-mail: xvconf@cnm.ispjam.cu fax: (53 226) 32 689 phone: (53 226) 32 263 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by www.ccl.net (8.6.9/930601.1506) id UAA27657; Tue, 18 Oct 1994 20:09:37 -0400 Date: Tue, 18 Oct 94 20:04:31 EDT From: George R Famini To: chemistry@ccl.net Subject: 97.04.13 American Chemical Society Message-ID: <9410182004.aa11181@cbdcom.apgea.army.mil> Status: RO American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 28, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non- Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, Army Research Laboratory Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. * General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671- 2014; email: grfamini@apgea.army.mil. * Applications of Virtual Reality to Chemistry (NEW! just added) - More info later [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From owner-chminf-l@IUBVM.UCS.INDIANA.EDU Mon Sep 11 23:11:00 EDT 1995 Message-Id: <9509112134.AA01407@cas.org> Date: Mon, 11 Sep 1995 17:34:44 EDT From: "Maria Rosenthal EXT. 3578" Subject: 97.11.11 Cancun ChemInfo: training and continuing education To: Multiple recipients of list CHMINF-L Dear all: this is an informal announcement to assess interest in participation in the Symposium: Chemical Information: academic training and continuing education, which will take place at the 5th Chemical Congress of North America co-sponsored by the American Chemical Society, Sociedad Quimica de Mexico, and the Canadian Chemical Society. The meeting will take place on Nov. 11-15, 1997, in Cancun, Mexico. Briefly, this symposium aims at sharing new and innovative methods for training present and future Chemistry Professionals on the use of online databases and other electronic resources. The symposium should attract educators and information scientists that have to deal with the ever-present demand for training and updating users of chemical information. To be placed on the mailing list for further developments, please send e-mail to: Dr. Maria G.V. Rosenthal, CAS mvrosenthal@cas.org Fax (614) 447 3713