From leon@ms.uky.edu Sat May 21 12:56:14 1994 Received: from thorin.uthscsa.edu for leon@ms.uky.edu by www.ccl.net (8.6.4/930601.1506) id MAA22783; Sat, 21 May 1994 12:10:25 -0400 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Sat, 21 May 1994 11:12:44 -0500 (CDT) Received: from mozart.ms.uky.edu by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA01761; Sat, 21 May 94 11:10:49 CDT Received: from s.ms.uky.edu by mozart.ms.uky.edu id aa10420; 21 May 94 16:05 GMT From: "Dr. Leon Y. Xiao" Date: Sat, 21 May 1994 12:05:34 EDT X-Mailer: Mail User's Shell (7.1.2 7/11/90) To: "C.S.RAMAN" , bioc01.uthscsa.edu!ccl.net!chemistry@ms.uky.edu Subject: Re: CCL:Optimization... Message-Id: <9405211605.aa21592@s.s.ms.uky.edu> C.S.Raman, You may try to dig in ftp site: ftp.aic.nyl.navy.mil to find some nice Genetic Algorithms optimization codes. -- Leon Y. Xiao, Ph.D. ~/~ leon@ms.uky.edu Computer Algorithms & Molecular Conformation ~/~ (606)257-6820 Department of Mathematics ~/~ Patterson Office Tower 931 University of Kentucky ~/~ Lexington, KY 40506-0027 From tj@eecs.uic.edu Sat May 21 15:58:55 1994 Received: from pluto.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.6.4/930601.1506) id PAA23778; Sat, 21 May 1994 15:47:30 -0400 Received: from bert.eecs.uic.edu (bert.eecs.uic.edu [128.248.167.23]) by pluto.eecs.uic.edu (8.6.4/8.6.4) with ESMTP id OAA00296; Sat, 21 May 1994 14:44:49 -0500 From: tj ODonnell Received: from localhost (tj@localhost) by bert.eecs.uic.edu (8.6.5/8.6.5) id OAA14377; Sat, 21 May 1994 14:47:50 -0500 Message-Id: <199405211947.OAA14377@bert.eecs.uic.edu> Subject: Meeting reminder: Molecular Graphics Society To: chemistry@ccl.net Date: Sat, 21 May 1994 14:47:50 -0500 (CDT) Cc: graber@scripps.edu, martin@cmda.abbott.com X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 6807 May 21, 1994 For those interested in molecular graphics, molecular modeling, computer graphics and/or computer art, the following conference should be of great interest. The conference organizers suggest registration as early as possible, although registration at the door will be allowed. For more info, contact mgs94@eecs.uic.edu or MGS'94 Conference PO Box 267929 Chicago, IL 60626 312 743 7246 (FAX) ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 13TH ANNUAL CONFERENCE OF THE MOLECULAR GRAPHICS SOCIETY "MOLECULAR GRAPHICS AT THE FRONTIER" JULY 9-13, 1994 NORTHWESTERN UNIVERSITY EVANSTON, ILLINOIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SATURDAY, JULY 9TH 3:00-5:00 Registration and Check-In 5:00-7:00 Art Show Opening and Reception 7:00-8:00 KEYNOTE ADDRESS: "What Would Help You? New Technical Possibilities for Molecular Graphics" Prof. Frederick P. Brooks University of North Carolina, Chapel Hill OPENING RECEPTION ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SUNDAY, JULY 10th 10:00 Brunch 11:00-1:00 Session 1: PRESIDENT'S FORUM: NEW DIRECTIONS IN THE MOLECULAR MODELING INDUSTRY A panel composed of: Keith Davies, Chemical Design, Ltd. George Purvis, CAChe Group Mick Savage, Molecular Simulations Inc. David Klipstein, BIOSYM Technologies Mark Schwartz, Tripos Associates 1:00-2:00 BREAK Session 2: NEW SOFTWARE SYSTEMS AND PROGRAMMING PARADIGMS FOR MOLECULAR GRAPHICS Session Sponsor: Chemical Design, Ltd. 2:00-2:10 Chairman's introduction 2:10-3:00 "AVS as a tool for Visual Computing in Chemistry" Douglas Smith, DAS Group 3:00-3:30 "A Visual Data-Flow Environment for Macromolecular Crystallographic Computing" David L. Wild, EMBL 3:30-4:00 "Genetic Algorithm Refinement of Structures Generated by a De Novo Design Program" David E. Clark, Proteus Molecular Design, Ltd. 3:30-4:00 BREAK 4:00-4:30 "Experiences Developing a Portable User Interface" Keith Davies, Chemical Design, Ltd. 4:30-5:00 "Using a Dataflow Toolkit for Molecular Graphics" Jeremey Walton, Numerical Algorithms Group 5:00-5:30 "Interactive Molecular Docking Using Real-Time Molecular Dynamics in a Virtual Reality Environment" Paul A. Bash, Argonne National Laboratory 5:30-6:00 MGSOA BUSINESS MEETING 7:30 FILM AND VIDEO SHOW +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ MONDAY, JULY 11TH SESSION 3: GRAPHICAL REPRESENTATION IN QUANTUM CHEMISTRY 9:00-9:10 Chairman's introduction 9:10-10:00 "Using Visualization to Interpret the Relationship Between Properties and Structures" Dr. George Purvis, CAChe Group 10:00-10:30 "Simulation Analysis of the Enzyme Reaction Mechanism of Malate Dehydrogenase Using a Combined Quantum/Molecular Mechanics Method Implemented on a Massively Parallel Computer" Paul A. Bash, Argonne National Laboratory 10:30-11:00 "A Novel Fast Algorithm for Visualising the Results of Quantum Chemistry Calculations" Keith Davies, Chemical Design, Ltd. 11:00-11:15 BREAK 11:15-11:45 "Molecular Dynamics Toolchest - Software for Analysing Biomolecular Structure and Dynamics" Ganesan Ravishanker, Wesleyan University 11:45-12:15 "Molecular Population Fogs" Ryan Koehler, University of California, Santa Cruz 12:15-12:45 "An Efficient Algorithm to Compute Molecular Surfaces" Michel F. Sanner, The Scripps Research Institute 12:45-2:00 BREAK SESSION 4: VISUALIZING THE GEOMETRY AND TOPOLOGY OF MOLECULAR STRUCTURE, PROPERTIES AND INTERACTIONS Session Sponsor: Silicon Graphics, Inc. 2:00-2:10 Chairman's introduction 2:10-3:00 "A New Look at Molecular Surfaces and Volumes" Arthur J. Olson, The Scripps Research Institute 3:00-3:30 "SIMILIS: A Program for the Computation of the Local Similarity of Molecular Surfaces" Denis M. Bayada, University of Leeds 3:30-3:45 BREAK 3:45-4:15 "Beyond Atoms: Interactive Visualization of Molecular Properties" Christian Henn, M.E. Muller Institute for Microscopy 4:15-4:45 "Hydrophobic Properties in Molecular Surface Recognition" Ilya A. Vakser, Washington University 4:45-5:15 "Localisation of Complementary Zones on Molecular Surfaces for Docking Proteins" A. Badel-Chagnon, University of Paris 5:15-5:45 "Predicting Protein-Protein Interaction Using Parametric Surfaces" Bruce S. Duncan, The Scripps Research Institute Evening: CONFERENCE BANQUET +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TUESDAY, JULY 12TH SESSION 5: COMMUNICATING, COLLABORATING AND EDUCATING VIA MOLECULAR GRAPHICS 9:00-9:10 Chairman's introduction 9:10-10:00 "The Kinemage is Mightier than the Stereo Image" David Richardson, Duke University 10:00-10:30 "Illustration of Macromolecular Size and Shape" David S. Goodsell, University of California, Los Angeles 10:30-11:00 "Molecular Tool Kit (MTK): A Graphical Tool Kit for Molecular Modeling" Raul Cachau, NCI Frederick 11:00-11:15 Coffee Break 11:15-11:45 "Visualizing Molecular Electrostatic Potentials, Electronic Densities and Related Gradients" Thomas Jackman, IBM 11:45-12:15 "MoVideo: Building Molecular Videos on PC's and Mac's" Francis T. Marchese, Pace University FREE AFTERNOON - NO SESSIONS SCHEDULED +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ WEDNESDAY, JULY 13TH SESSION 6: TOWARD THE DESIGN OF NEW MATERIALS Session Sponsor: Tripos Associates 9:00-9:10 Chairman's introduction 9:10-10:00 "Building New Materials Atom by Atom" Dr. Francois Grey, Aono Atomcraft Project, Japan 10:00-10:30 "Pseudoreceptor Modeling - A Molecular Recognition Concept for the Construction of Three-Dimensional Binding Sites" Angelo Vedani, SIAT Biographics Laboratory 10:30-11:00 "Predicting the Properties of Polymers: Correlation Between Simulation and Experiment" Brendan J. Howlin, University of Surrey 11:00-11:15 Coffee Break 11:15-11:45 "Designing Inhibitors of Thermolysin: A DISCO Validation Study" Scott DePriest, Tripos Associates 11:45-12:15 "New Developments in the SPROUT Program for De Novo Design and the CAESA System for Estimation of Synthetic Accessibility" A. Peter Johnson, University of Leeds 12:15-12:30 Announcements, Awards and Poster Highlights Meeting Close +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ COMMERCIAL EXHIBITS, POSTER DISPLAY AND ART EXHIBIT OPEN SUNDAY - TUESDAY 10:00 A.M. - 9:00 P.M. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++