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CONTRIBUTORS
Bristol-Myers Squibb
Chemical Computing Group
IBM
R. W. Johnson
Molecular Simulations
Novartis
Rohm-Haas
DuPont
Merck
Tripos
Zeneca
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| 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 |
Last Updated: May 15, 2006