Jeffry D. Madura (Duquesne Univ.), Chair, and Terry R. Stouch (Bristol-Myers Squibb), Vice-Chair
June 28-July 3, 1998, Tilton School, Tilton, New Hampshire
Chair: Prof. Jeffry D. Madura
Department of Chemistry and Biochemistry
Duquesne University
600 Forbes Ave.
Pittsburgh, PA 15282
Vice-Chair: Dr. Terry Stouch
Bristol-Myers Squibb
P. O. Box 4000
Mail Stop H23-07
Princeton, NJ 08543-4000
Each conference is kept to a certain size by the GRC Board of Trustees to allow maximum opportunity for informal discussions between participants. Being very popular because its cutting-edge research, the computational chemistry conference is usually oversubscribed, so do not wait until the last minute to apply.
To attend, send an application to the meeting to the GRC office in Kingston, Rhode Island. Registration can be done on-line at the GRC web site http://www.grc.uri.edu/attend.htm. In addition, an application form was published in Science, 279 (27 Feb), 1374-1386 (1998).
The GRC office processes the applications and will in turn send them to Chair, who will make the final decision regarding the attendees. Once you apply, please be patient; it takes a few weeks to process all the applications. To see if your application has been processed and to check the most recent list of accepted attendees, please see the web page: http://www.grc.uri.edu/scripts/dbml.exe?Template=/Jeff/accepted.dbm.
Poster papers will be selected from among the accepted attendees (a good poster abstract can help in the acceptance process). The Vice-Chair, who is responsible for the poster sessions, will accommodate as many contributed posters as space will allow.
Jeff and Terry hope to see you at the conference!
Sponsors:
Rohm and Haas Company
Dupont Merck Pharmaceutical Company
Tripos, Inc.
7:30 - 7:45 p.m. Welcome and Introduction
8:00 - 8:30 p.m. Weitao Yang (Duke University), T. B. A.
8:30 - 8:45 p.m. Questions / Discussion
8:45 - 9:15 p.m. Joe Golab (Amoco), Industrial Chemistry Modeling: Now and in the 21st Century
9:15 - 9:30 p.m. Questions / Discussion
9:30 - ? Snack Bar
Monday Breakfast: 7:30 a.m. - 8:30 a.m.
Group Picture: 8:30 a.m. - 8:45 a.m.
Monday Morning Session: 8:45 a.m. - 12:20 p.m.
9:00 - 9:45 a.m. B. Monte Pettitt (University of Houston), Semi-Grand Ensemble Simulations of Aqueous and Protein Solutions
9:45 - 10:00 a.m. Questions / Discussion
10:00 - 10:45 a.m. Dominic Tildesley (Southampton, U.K.), Novel Monte Carlo Methods for Multi-Component Phase Equilibria and Colloidal Adsorption
10:45 - 11:00 a.m. Questions / Discussion
11:00 - 11:20 a.m. Break
11:20 - 12:05 p.m. J. Andrew McCammon (University of California, San Diego), Protein Dynamics at 21
12:05 - 12:20 p.m. Questions / Discussion
Monday Lunch: 12:30 - 1:30 p.m.
Monday Dinner: 6:00 - 7:00 p.m.
Tuesday Breakfast: 7:30 - 8:30 a.m.
Tuesday Morning Session: 8:45 a.m. - 12:20 p.m.
9:00 - 9:45 a.m. Tjerk P. Straatsma (PNNL), NWChem Molecular Dynamics
9:45 - 10:00 a.m. Questions / Discussion
10:00 - 10:45 a.m. Carol Post (Purdue University), Self-consistency in Calculations of Enzyme-Ligand Conformational Free Energy
10:45 - 11:00 a.m. Questions / Discussion
11:00 - 11:20 a.m. Break
11:20 - 12:05 p.m. Wilfred van Gunsteren (ETH), Rapid Estimation of Binding Energies
12:05 - 12:20 p.m. Questions / Discussion
Tuesday Lunch: 12:30 - 1:30 p.m.
Tuesday Dinner: 6:00 - 7:00 p.m.
Tuesday Evening: 7:30 - 9:30 p.m.
7:50 - 8:25 p.m. Michael Zerner (University of Florida), Including Solvent Effects in Quantum Chemistry
8:25 - 8:40 p.m. Questions / Discussion
8:40 - 9:15 p.m. Arieh Warshel (University of Southern California), Simulations of Binding and Catalysis : Ab Initio QM/MM-FEP Approaches and Electrostatic Models
9:15 - 9:30 p.m. Questions / Discussion
9:30 - ? Snack Bar
Wednesday Breakfast: 7:30 - 8:30 a.m.
Wednesday Morning Session: 8:30 a.m. - 12:30 p.m.
8:45 - 9:25 a.m. Pieter Stouten (Dupont-Merck), Virtual High-Throughput Screening Using Genetic Algorithms
9:25 - 9:40 a.m. Questions / Discussion
9:40 - 10:20 a.m. Barry Honig (Columbia University), Protein Surface Properties and Molecular Recognition
10:20 - 10:35 a.m. Questions / Discussion
10:35 - 10:50 a.m. Break
10:50 - 11:25 p.m. Cathy Peishoff (Smithkline-Beecham), T. B. A.
11:25 - 11:40 a.m. Questions / Discussion
11:40 - 12:15 a.m. David Spellmeyer (CombiChem), T. B. A.
12:15 - 12:30 p.m. Questions / Discussion
Wednesday Lunch: 12:30 - 1:30 p.m.
Wednesday Dinner: 6:00 p.m. - 7:00 p.m.
Thursday Breakfast: 7:30 - 8:30 a.m.
Thursday Morning Session: 8:45 a.m. - 12:30 p.m.
9:00 - 9:45 a.m. Jeremy C. Smith (Saclay, France), Dynamics of Proteins and Condensed Molecular Matter: Comparison of Simulation with Scattering Experiments
9:45 - 10:00 a.m. Questions / Discussion
10:00 - 10:45 a.m. Richard Lavery (Inst. Biol. Phys. Chim., Paris, France), Modeling DNA Deformations
10:45 - 11:00 a.m. Questions / Discussion
11:00 - 11:15 a.m. Break
11:15 - 12:00 a.m. Alex MacKerell (University of Maryland), Balancing Microscopic Contributions with Macroscopic Observables in Empirical Force Fields
12:00 - 12:15 p.m. Questions / Discussion
Thursday Lunch: 12:30 - 1:30 p.m.
Thursday New England Feast: 6:00 - 7:00 p.m.
Thursday Evening Session: 7:30 - 9:30 p.m.
7:50 - 8:25 p.m. Paulette Clancy (Cornell University), Ice, Water and Hydrates: an Eclectic Review of Potential Models for Low Temperatures
8:25 - 8:40 p.m. Question / Discussion
8:40 - 9:15 p.m. Brian Laird (University of Kansas), Simulations of Crystal-Melt Interfaces
9:15 - 9:30 p.m. Questions / Discussion
9:30 - ? p.m. Snack Bar
Friday Breakfast: 7:30 - 8:30 a.m.
Friday Departure: 9:00 a.m.
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