Gordon Research Conference on
Computational Chemistry 1998

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


General Information Regarding Attendance and Poster Presentations

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!


Final Program (as of May 7, 1998)
Gordon Research Conference on Computational Chemistry 1998

Sponsors:
Rohm and Haas Company
Dupont Merck Pharmaceutical Company
Tripos, Inc.

Sunday Arrival: 2:00 p.m. - 11:00 p.m.
Sunday Dinner: 6:00 - 7:00 p.m.
Sunday Evening Session: 7:30 p.m. - 9:30 p.m.

7:30 - 7:45 p.m.   Welcome and Introduction

Advances in Quantum Mechanics (Methods and Applications)

Discussion Leader: John McKelvey (NCSA)
7:45 - 8:00 p.m.   Overview

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.

Advances in Computer Simulations (Methods and Applications)

Discussion Leader: Jeffrey Evanseck (Miami University)
8:45 - 9:00 a.m.   Overview

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.

POSTER SESSION

7:30 - 9:30 p.m.   Monday Evening Poster Session (Terry Stouch)

9:30 - ?   Snack Bar


Tuesday Breakfast: 7:30 - 8:30 a.m.
Tuesday Morning Session: 8:45 a.m. - 12:20 p.m.

The Future in Free Energy Perturbation (Methods and Applications)

Discussion Leader: David A. Pearlman (Vertex)
8:45 - 9:00 a.m.   Overview

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.

Advances in QM/MM (Methods and Applications)

Discussion Leader: Jiali Gao (State University of New York, Buffalo)
7:30 - 7:50 p.m.   Overview

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.

Receptor-Substrate Interactions

Discussion Leader: Jim Briggs (University of California, San Diego)
8:30 - 8:45 a.m.   Overview

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.

POSTER SESSION

7:30 - 9:30 p.m.   Wednesday Evening Poster Session (Terry Stouch)

9:30 - ?  Snack Bar


Thursday Breakfast: 7:30 - 8:30 a.m.
Thursday Morning Session: 8:45 a.m. - 12:30 p.m.

Advances in Force-Fields (Methods and Applications)

Discussion Leader: Kenny Lipkowitz (IUPUI)
8:45 - 9:00 a.m.   Overview

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.

Interfacial Simulations

Discussion Leader: Tony Haymet (University of Houston)
7:30 - 7:50 p.m.   Overview

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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