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Computational Chemistry

Gordon Research Conference

June 28 - July 3, 1998
Chair Jeffry D. Madura
Vice Chair Terry R. Stouch

Conference Program

Sunday, June 28
2:00 pm - 11:00 pm Arrival
6:00 pm - 7:00 pm Dinner
7:30 pm - 7:45 pm Welcome and Introduction
Advances in Quantum Mechanics (Methods and Applications)
Discussion Leader: John McKelvey (Kodak)
7:45 pm - 8:00 pm Overview
8:00 pm - 8:30 pm W. Yang
(Duke University)		 Linear-scaling quantum mechanical methods and applications
8:30 pm - 8:45 pm Questions/Discussion
8:45 pm - 9:15 pm Joe Golab
(Amoco)		 Industrial Chemistry Modeling: Now and In the 21st Century
9:15 pm - 9:30 pm Questions/Discussion
9:30 pm - ?? Snack Bar

Monday, June 29
7:30 am - 8:30 am Breakfast
8:30 am - 8:45 am Pictures
Advances in Computer Simulations (Methods and Applications)
Discussion Leader: Jeffrey Evanseck (Miami University)
8:45 am - 9:00 am Overview
9:00 am - 9:45 am B. Monte Pettitt
(University of Houston)		 Semi-Grand Ensemble Simulations of Aqueous and Protein Solutions
9:45 am - 10:00 am Questions/Discussion
10:00 am - 10:45 am Steve J. Plimpton
 Parallel Algorithms and Issues for Atomistic Simulations
10:45 am - 11:00 am Questions/Discussion
11:00 am - 11:20 am Break
11:20 am - 12:05 pm J. A. McCammon
(UCSD)		 Protein Dynamics at 21
12:05 pm -12:20 pm Questions/Discussion
12:30 pm - 1:30 pm Lunch
6:00 pm - 7:00 pm Dinner
Poster Session
Session Leader: Terry Stouch
7:30 pm - 9:30 pm Poster Presentations

Tuesday, June 30
7:30 am - 8:30 am Breakfast
The Future in Free Energy Perturbation (Methods and Applications)
Discussion Leader: David A. Pearlman (Vertex)
8:45 am - 9:00 am Overview
9:00 am - 9:45 am Tjerk P. Straatsma
(PNL)		 NWChem Molecular Dynamics
9:45 am - 10:00 am Questions/Discussion
10:00 am - 10:45 am Carol Post
(Purdue University)		 Self-consistency in Calculations of Enzyme-Ligand Conformational Free Energy
10:45 am - 11:00 am Questions/Discussion
11:00 am - 11:20 am Break
11:20 am - 12:05 pm Wilfred van Gunsteren
(ETH)		 Rapid estimation of binding energies
12:05 pm -12:20 pm Questions/Discussion
12:30 pm - 1:30 pm Lunch
6:00 pm - 7:00 pm Dinner
Advances in QM/MM (Methods and Applications)
Discussion Leader: Bernard R. Brooks
7:30 pm - 7:50 pm Overview
7:50 pm - 8:25 pm Michael Zerner
(University of Florida)		 Including Solvent Effects in Quantum Chemistry
8:25 pm - 8:40 Questions/Discussion
8:40 pm - 9:15 pm Arieh Warshel
(USC)		 Simulations of Binding and Catalysis : ab initio QM/MM-FEP Approaches and Electrostatic Models
9:15 pm - 9:30 pm Questions/Discussion
9:30 pm - ?? Snack Bar

Wednesday, July 1
7:30 am - 8:30 am Breakfast
Receptor-Substrate Interactions
Discussion Leader: Jim Briggs (University of California, San Diego)
8:30 am - 8:45 am Overview
8:45 am - 9:25 am Pieter Stouten
(Dupont-Merck)		 Virtual high throughput screening using genetic algorithms
9:25 am - 9:40 am Questions/Discussion
9:40 am - 10:20 am Barry Honig
(Columbia)		 Protein Surface Properties and Molecular Recognition
10:20 am - 10:35 am Questions/Discussion
10:35 am - 10:50 am Break
10:50 am - 11:25 am Cathy Peishoff
(SmithKline-Beecham)		 Ligand Design at SmithKline Beecham
11:25 am -11:40 am Questions/Discussion
11:40 am - 12:15 pm David Spellmeyer
(CombiChem)		 Computational Approaches to Library Design for Lead Optimization and Lead Evolution
12:15 pm -12:30 pm Questions/Discussion
12:30 pm - 1:30 pm Lunch
6:00 pm - 7:00 pm Dinner
Poster Session
Session Leader: Terry Stouch
7:30 pm - 9:30 pm Poster Presentations
9:30 pm - ?? Snack Bar

Thursday, July 2
7:30 am - 8:30 am Breakfast
Advances in Force-Fields (Methods and Applications)
Discussion Leader: Kenny Lipkowitz (IUPUI)
8:45 am - 9:00 am Overview
9:00 am - 9:45 am Jeremy Smith
(Sarclay)		 Dynamics Of Proteins and Condensed Molecular Matter: Comparison of Simulation with Scattering Experiments
9:45 am - 10:00 am Questions/Discussion
10:00 am - 10:45 am Richard Lavery
(IBPC, Paris)		 Modeling DNA Deformations
10:45 am - 11:00 am Questions/Discussion
11:00 am - 11:15 am Break
11:15 am - 12:00 am Alex MacKerrell
(University of Maryland)		 Balancing microscopic contributions with macroscopic observables in empirical force fields
12:00 am -12:15 pm Questions/Discussion
12:30 pm - 1:30 pm Lunch
6:00 pm - 7:00 pm Dinner
Interfacial Simulations
Discussion Leader: Tony Haymet
7:30 pm - 7:50 pm Overview
7:50 pm - 8:25 pm Paulette Clancy
(Cornell University)		 Ice, Water and Hydrates: an Eclectic Review of Potential Models for Low Temperatures
8:25 pm - 8:40 Questions/Discussion
8:40 pm - 9:15 pm Brian Laird
(University of Kansas)		 Simulations of Crystal-Melt Interfaces
9:15 pm - 9:30 pm Questions/Discussion
9:30 pm - ?? Snack Bar

Contributors

Bristol-Myers Squibb
Chemical Computing Group
IBM
R.W. Johnson
Molecular Simulations
Novartis
Rohm-Haas
DuPont
Merck
Tripos
Zeneca

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