| Sunday 2 July Afternoon |
| 2:00 - 6:00 | Arrival and Check-in |
| 4:00 - 6:00 | Welcome reception (Hewlett Packard, sponsor) |
| 6:00 - 7:20 | Dinner |
| 7:20 - 7:30 | Proceed to Lecture Hall School of Geography |
| Sunday 2 July Evening | Drug Design |
|
| 7:30 - 7:45 | Welcome |
| 7:45 - 8:00 | Discussion Leader: Don Boyd (Indiana U.-Purdue U., Indianapolis) |
| 8:00 - 8:30 | "Drug Discovery and Development...a game of 20 questions"
Dennis Underwood (DuPont Pharmaceuticals) |
| 8:00 - 8:40 | Discussion |
| 8:40 - 9:10 | "Molecular Modelling and Evolutionary Drug Design"
Marc de Jonge (Janssen Research Foundation) |
| 9:10 - 9:20 | Discussion |
| 9:30 | Reception in appreciation of Mike Zerner (Schrodinger, Inc, sponsor) |
| Monday July 3 Morning | Solvation |
|
| 7:45 - 8:30 | Breakfast |
| 8:30 - 8:45 | Proceed to Lecture Hall School of Geography |
| 8:45 - 8:50 | Announcements and Business |
| 8:50 - 9:05 | Discussion Leader: Shoshana Wodak (Free University Brussels) |
| 9:05 - 9:35 | "Continuum solvation models for binding and recognition"
Mike Gilson (Center for Advanced Research in Biotechnology) |
| 9:35 - 9:45 | Discussion |
| 9:45 - 10:15 | "Protein hydration, stability and unfolding"
Julia Goodfellow (Birkbeck College) |
| 10:15 - 10:25 | Discussion |
| 10:25 - 10:55 | Coffee/Tea |
| 10:55 - 11:25 | "COSMO-RS: From Quantum Chemistry to Liquid Phase Thermodynamics"
Andreas Klamt (COSMOlogic) |
| 11:25 - 11:35 | Discussion |
| 11:35 - 12:05 | "Rapid Monte Carlo Simulations in Water and Their Suitability for (ADME)
Properties Prediction"
Erin M. Duffy (Pfizer) |
| 12:05 - 12:15 | Discussion |
| 12:15 - 12:30 | General discussion |
| 12:30 - 12:45 | Conference Photo |
| 12:30 - 1:30 | Lunch |
| Monday 3 July Afternoon |
| 1:30 - 4:30 | Free |
| 4:30 - 6:00 | Poster Session 1 - Organizer: Bernard Brooks |
| 6:00 - 7:20 | Dinner |
| 7:20 - 7:30 | Proceed to Lecture Hall School of Geography |
|
| 7:30 - 8:30 | Discussion of the solvation session: Discussion Leader Shoshana Wodak |
| 8:30 - 8:35 | Discussion Leader: TBA |
| 8:30 - 9:05 | "Progress and problems in the prediction of organic crystal structures and polymorphism"
Sally Price (Univ. College London) |
| 9:05 - 9:15 | Discussion |
| Tuesday July 4 Morning | Advances in the use of Quantum Chemistry |
|
| 7:45 - 8:30 | Breakfast |
| 8:30 - 8:45 | Proceed to Lecture Hall School of Geography |
| 8:45 - 8:50 | Announcements and Business |
| 8:50 - 9:05 | Discussion Leader: Jimmy Stewart (Stewart Computational Chemistry) |
| 9:05 - 9:35 | "Electron correlation techniques: triples and localization"
Martin Head-Gordon (U. C. Berkeley) |
| 9:35 - 9:45 | Discussion |
| 9:45 - 10:15 | "Dynamics, Pathways, and Tunneling in Enzyme Catalyzed
Reactions from Combined QM/MM Simulations"
Jiali Gao (U. Minnesota) |
| 10:15 - 10:25 | Discussion |
| 10:25 - 10:55 | Coffee/Tea |
| 10:55 - 11:25 | "QM/MM Car-Parrinello Simulations of Enzymes"
Ursula Rothlisberger (ETH Zentrum) |
| 11:25 - 11:35 | Discussion |
| 11:35 - 12:05 | "Thermodynamics, Reaction Energies and Rates"
David Dixon (Pacific Northwest Laboratories) |
| 12:05 - 12:15 | Discussion |
| 12:15 - 12:30 | General discussion |
| 12:30 - 1:30 | Lunch |
| Tuesday 4 July Afternoon |
| 1:30 - 4:30 | Free |
| 4:30 - 6:00 | Poster Session 2 - Organizer: Bernard Brooks |
| 6:00 - 7:20 | Dinner |
| 7:20 - 7:30 | Proceed to Lecture Hall School of Geography |
| Tuesday July 4 Evening | Nobel symposium |
|
| 7:30 - 7:35 | Discussion Leader: TBA |
| 7:35 - 8:05 | "Theoretical Chemical Models"
John Pople (Northwestern U.) |
| 8:05 - 8:15 | Discussion |
| 8:15 - 8:45 | "A Broader View of Van der Waals Energies"
Walter Kohn (U.C. Santa Barbara) |
| 8:45 - 8:55 | Discussion |
| 8:55 - 9:25 | "Information Theory, Density-Functional Theory, and the Chemical Bond: Atoms in Molecules from a Minimum Missing Information Principle"
Robert Parr (U. North Carolina) |
| 9:25 - 9:35 | Discussion |
| Wednesday July 5 Morning | Advances in Polarizable Force Fields |
|
| 7:45 - 8:30 | Breakfast |
| 8:30 - 8:45 | Proceed to Lecture Hall School of Geography |
| 8:45 - 8:50 | Announcements and Business |
| 8:50 - 9:05 | Discussion Leader: Wendy Cornell (Novartis) |
| 9:05 - 9:35 | "A Polarizable Force Field for Proteins Derived
from Quantum and Experimental Data"
Thomas A. Halgren (Schrodinger, Inc.) |
| 9:35 - 9:45 | Discussion |
| 9:45 - 10:15 | "Reaching the Era of Structure and Free Energy in Molecular Dynamics
Simulations"
Peter Kollman (U.C. San Francisco) |
| 10:15 - 10:25 | Discussion |
| 10:25 - 10:55 | Coffee/Tea |
| 10:55 - 11:25 | "Computations of inter- and intramolecular interaction energies and nonadditive effects. Comparisons between ab initio and polarizable molecular mechanics results."
Nohad Gresh (Universite Rene-Descartes) |
| 11:25 - 11:35 | Discussion |
| 11:35 - 12:05 | "Computer Simulation Studies of Interfaces Using Polarizable Potential Models"
Liem Dang (Pacific Northwest Laboratories) |
| 12:05 - 12:15 | Discussion |
| 12:15 - 12:30 | Nominations for Elections |
| 12:30 - 1:30 | Lunch |
| Wednesday 5 July Afternoon |
| 1:30 - 4:30 | Free |
| 4:30 - 6:00 | Poster Session 3 - Organizer: Bernard Brooks |
| 6:00 - 7:20 | Dinner |
| 7:20 - 7:30 | Proceed to Lecture Hall School of Geography |
|
| 7:30 - 8:15 | Discussion of force fields and polarizability: Discussion Leader Wendy Cornell |
| 8:15 - 10:00 | Discussion of the posters |
| Thursday July 6 Morning | Advances in Simulations |
|
| 7:45 - 8:30 | Breakfast |
| 8:30 - 8:45 | Proceed to Lecture Hall School of Geography |
| 8:45 - 8:50 | Announcements and Business |
| 8:50 - 9:05 | Discussion Leader: W. van Gunsteren (ETH Zentrum) |
| 9:05 - 9:35 | "Long time dynamics of proteins"
Ron Elber (Cornell U.) |
| 9:35 - 9:45 | Discussion |
| 9:45 - 10:15 | "Assessing protein-ligand binding thermodynamics"
Charles Brooks (Scripps) |
| 10:15 - 10:25 | Discussion |
| 10:25 - 10:55 | Coffee/Tea |
| 10:55 - 11:25 | Mesoscale/Coarse Grained modeling: Title TBA
Dominic Tildesley (Unilever) |
| 11:25 - 11:35 | Discussion |
| 11:35 - 12:05 | "Free Energy Simulations:Their Second Incarnation"
M. Karplus (University of Oxford) |
| 12:05 - 12:15 | Discussion |
| 12:15 - 12:30 | Elections |
| 12:30 - 1:30 | Lunch |
| Thursday 6 July Afternoon |
| 1:30 - 4:30 | Free |
| 4:30 - 6:00 | Poster Session 4 - Organizer: Bernard Brooks |
| 6:00 - 7:20 | Dinner |
| 7:20 - 7:30 | Proceed to Lecture Hall School of Geography |
|
| 7:30 - 7:45 | GRC Business |
| 7:45 - 8:00 | Discussion Leader: John Carpenter |
| 8:00 - 8:30 | "Hardware Options for the Computational Chemist: Status and Perspectives"
Martyn Guest |
| 8:30 - 8:40 | Discussion |
| 8:40 - 9:10 | "Simulation of Inorganic Materials"
Richard Catlow (The Royal Institution) |
| 9:10 - 9:20 | Discussion |
| 9:20 - 9:50 | "Structural Bioinformatics: Bridging the gap between Computational Chemistry and
Genomics"
Michael Levitt (Stanford U.) |
| 9:50 - 10:00 | Discussion |
| 10:00 | Reception (Chemical Computing Group, sponsor) |
