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Computational Chemistry
July 2-7, 2000
The Queen's College
Oxford, United Kingdom
Chair:
Terry R. Stouch

Vice Chair:
Bernard R. Brooks
Contributors
Hewlett Packard
Chemical Computing Group
MDL Information Systems, Inc.
Sun
Novartis Pharmaceutical Corporation
Janssen Pharmaceuticals
Boehringer Ingelheim Pharma Kg
Tripos
Molecular Simulations, Inc.
Smithkline Beecham Pharmaceuticals
Rohm and Haas
Cray Inc.
Silicon Graphics, Inc.
Schering Plough Research
Pharmacia and Upjohn 		Astra Zeneca
Compaq
Amgen
Pfizer
Genentech, Inc.
Merck and Company, Inc.
Glaxo Wellcome, Inc.
Congenomics
Moldyn, Inc.
Schrodinger, Inc.
Semichem, Inc.
Parke-Davis Pharmaceuticals
Dupont Pharmaceuticals
Bristol-Myers Squibb
Gordon Research Conferences
Sunday 2 July Afternoon
2:00 - 6:00Arrival and Check-in
4:00 - 6:00 Welcome reception (Hewlett Packard, sponsor)
6:00 - 7:20Dinner
7:20 - 7:30 Proceed to Lecture Hall School of Geography
Sunday 2 July EveningDrug Design
7:30 - 7:45Welcome
7:45 - 8:00Discussion 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 - 8:40Discussion
8:40 - 9:10"Molecular Modelling and Evolutionary Drug Design"
Marc de Jonge (Janssen Research Foundation)
9:10 - 9:20Discussion
9:30 Reception in appreciation of Mike Zerner (Schrodinger, Inc, sponsor)
Monday July 3 MorningSolvation
7:45 - 8:30Breakfast
8:30 - 8:45Proceed to Lecture Hall School of Geography
8:45 - 8:50Announcements and Business
8:50 - 9:05Discussion 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 - 10:55Coffee/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 - 12:30General discussion
12:30 - 12:45Conference Photo
12:30 - 1:30Lunch
Monday 3 July Afternoon
1:30 - 4:30 Free
4:30 - 6:00Poster Session 1 - Organizer: Bernard Brooks
6:00 - 7:20Dinner
7:20 - 7:30 Proceed to Lecture Hall School of Geography
Monday July 3 Evening
7:30 - 8:30Discussion of the solvation session: Discussion Leader Shoshana Wodak
8:30 - 8:35Discussion 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 MorningAdvances in the use of Quantum Chemistry
7:45 - 8:30Breakfast
8:30 - 8:45Proceed to Lecture Hall School of Geography
8:45 - 8:50Announcements and Business
8:50 - 9:05Discussion 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 - 10:25Discussion
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 - 12:15Discussion
12:15 - 12:30General discussion
12:30 - 1:30Lunch
Tuesday 4 July Afternoon
1:30 - 4:30 Free
4:30 - 6:00Poster Session 2 - Organizer: Bernard Brooks
6:00 - 7:20Dinner
7:20 - 7:30 Proceed to Lecture Hall School of Geography
Tuesday July 4 EveningNobel symposium
7:30 - 7:35Discussion 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 - 9:35Discussion
Wednesday July 5 MorningAdvances in Polarizable Force Fields
7:45 - 8:30Breakfast
8:30 - 8:45 Proceed to Lecture Hall School of Geography
8:45 - 8:50 Announcements and Business
8:50 - 9:05Discussion 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 - 10:55Coffee/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 - 12:15Discussion
12:15 - 12:30Nominations for Elections
12:30 - 1:30 Lunch
Wednesday 5 July Afternoon
1:30 - 4:30 Free
4:30 - 6:00Poster Session 3 - Organizer: Bernard Brooks
6:00 - 7:20Dinner
7:20 - 7:30 Proceed to Lecture Hall School of Geography
Wednesday July 5 Evening
7:30 - 8:15Discussion of force fields and polarizability: Discussion Leader Wendy Cornell
8:15 - 10:00Discussion of the posters
Thursday July 6 MorningAdvances in Simulations
7:45 - 8:30 Breakfast
8:30 - 8:45Proceed to Lecture Hall School of Geography
8:45 - 8:50Announcements and Business
8:50 - 9:05Discussion Leader: W. van Gunsteren (ETH Zentrum)
9:05 - 9:35"Long time dynamics of proteins"
Ron Elber (Cornell U.)
9:35 - 9:45Discussion
9:45 - 10:15"Assessing protein-ligand binding thermodynamics"
Charles Brooks (Scripps)

10:15 - 10:25Discussion
10:25 - 10:55 Coffee/Tea
10:55 - 11:25Mesoscale/Coarse Grained modeling: Title TBA
Dominic Tildesley (Unilever)
11:25 - 11:35Discussion
11:35 - 12:05 "Free Energy Simulations:Their Second Incarnation"
M. Karplus (University of Oxford)
12:05 - 12:15Discussion
12:15 - 12:30Elections
12:30 - 1:30Lunch
Thursday 6 July Afternoon
1:30 - 4:30 Free
4:30 - 6:00Poster Session 4 - Organizer: Bernard Brooks
6:00 - 7:20Dinner
7:20 - 7:30 Proceed to Lecture Hall School of Geography
Thursday July 6 Evening
7:30 - 7:45GRC Business
7:45 - 8:00Discussion Leader: John Carpenter
8:00 - 8:30"Hardware Options for the Computational Chemist: Status and Perspectives"
Martyn Guest
8:30 - 8:40Discussion
8:40 - 9:10 "Simulation of Inorganic Materials"
Richard Catlow (The Royal Institution)
9:10 - 9:20Discussion
9:20 - 9:50 "Structural Bioinformatics: Bridging the gap between Computational Chemistry and Genomics"
Michael Levitt (Stanford U.)
9:50 - 10:00Discussion
10:00 Reception (Chemical Computing Group, sponsor)
 
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