Conference Program
 
COMPUTATIONAL CHEMISTRY

June 30 - July 5, 2002
Colby-Sawyer College
New London, NH

Chair:
Bernard R. Brooks

Vice Chair:
William C. Swope
Sunday
2:00 pm - 9:00 pmArrival and check-in
6:00 pm Dinner
7:30 - 9:30 pm Opening Session
Session chair: Donald Boyd (IUPUI)
Sharon Hammes-Schiffer (Pennsylvania State University)
"Hybrid Quantum-Classical Molecular Dynamics of Proton and Hydride Transfer Reactions in Enzymes"
Sharon Glotzer (University of Michigan)
"Simulations of Spatially Heterogeneous Dynamics in Supercooled Liquids"
Monday
7:30 am - 8:30 am Breakfast
9:00 am - 12:30 pmSession in remembrance of Michael Zerner
Session chair: John McKelvey (McKelvey Computational Chemistry)
Walter Thiel (Max-Planck-Institut fuer Kohlenforschung)
"Semiempirical methods for electronically excited states"
Sergei Tretiak (Los Alamos National Laboratory)
"Semiempirical/RPA approaches for excited state molecular electronic structures"
Stefan Grimme (Universitaet Muenster)
"Theoretical Electronic Spectroscopy for Large Molecules with ab initio Methods"
Kichisuki Nishimoto (Osaka City University)
"Quantum Theoretical Study of Electronic Spectra of Organic Colorants"
12:30 pm Lunch
1:30 pm - 4:00 pm Free Time
4:00 pm - 6:00 pm Poster Session #1
6:00 pm Dinner
7:30 - 9:30 pmSession on quantum mechanics and QM/MM methods
Session chair: Richard Friesner (Columbia University)
David Sherrill (Georgia Tech)
"Using linear R12 methods to obtain the ab initio limit for pi-pi interactions".
Qiang Cui (University of Wisconsin, Madison)
"Theoretical studies of catalysis and conformational transition in proteins"
Tuesday
7:30 am - 8:30 am Breakfast
9:00 am - 12:30 pm Session in remembrance of Peter Kollman
Session chair: David Case (The Scripps Research Institute)
David Case (The Scripps Research Institute)
"New force fields in Amber 7: polarizabilties, lone pairs, continuum solvents and generalized parameters"
Carlos Simmerllingng (SUNY at Stony Brook)
"Overcoming obstacles to the use of molecular dynamics simulations for refinement of biomolecular structures"
Thomas Cheatham, III (University of Utah)
"Atomistic insight into nucleic acid structure, dynamics and energetics"
David Pearlman (Vertex Pharmaceuticals)
"Good enough? Qualitative alternatives to free energy calculations."
12:30 pm Lunch
1:30 pm - 4:00 pm Free Time
4:00 pm - 6:00 pm Poster Session #2
6:00 pm Dinner
7:30 - 9:30 pm Session on drug design
Session chair: Terry Stouch (Bristol-Myers Squibb Pharmaceutical Research Institute)
Gennady Verkhivker (Agouron Pharmaceuticals)
"Structure, energetics, dynamics and design of intermolecular interfaces : The Binding Energy landscape perspective."
Dimitris Agrafiotis (3-Dimensional Pharmaceuticals)
"Self-organized embedding"
Richard Friesner (Columbia University)
"Computational Methods for Structure Based Drug Design"
Wednesday
7:30 am - 8:30 am Breakfast
9:00 am - 12:30 pmSession on advances in simulation methods
Session chair: Wilfred van Gunsteren (ETH)
Wilfred van Gunsteren (ETH)
“Computer simulation of biomolecules: Advances in methods and applications”
Jay Ponder (Washington Univ. School of Medicine)
"Construction and Application of a General-Purpose Polarizable Force Field"
Gerhard Hummer (National Institutes of Health)
"Carbon nanotubes as molecular channels"
Mark Tuckerman (New York University)
"A novel variable transformation approach for enhancing conformational sampling in complex systems"
12:30 pm Lunch
1:30 pm - 4:00 pm Free Time
4:00 pm - 6:00 pm Poster Session #3
6:00 pm Dinner
7:30 - 9:30 pmSession on advances in simulation methods (continued)
Douglas Tobias (University of California, Irvine)
"Ab Initio Molecular Dynamics Studies of Electronic Polarization Effects in Biological Molecules"
Thomas Woolf (Johns Hopkins University)
"Probing alchemical transitions with non-equilibrium thermodynamics"
Emad Tajkhorshid (University of Illinois at Urbana-Champaign)
"Computational Chemistry for Membrane Channels"
Thursday
7:30 am - 8:30 am Breakfast
9:00 am - 12:30 pmSession on simulating large systems
Session chair: William Jorgensen (Yale University)
William Jorgensen (Yale University)
“Protein-Ligand Binding and Drug Design”
Carol Post (Purdue University)
"Antiviral Activity of Human Rhinovirus, a Molecular Dynamics Study"
Siewert-Jan Marrink (University of Groningen)
"Simulation Studies of Lipid Aggregation: from Micelles to Vesicles"
Chung F. Wong (HHMI/UCSD)
"Computer-aided design of specific protein kinase inhibitors"
12:30 pm Lunch
1:30 pm - 4:00 pm Free Time
4:00 pm - 6:00 pm Poster Session #4
6:00 pm Dinner
7:30 - 9:30 pm Poster presentations
Presentation and discussion of selected posters
Friday
7:30 am - 8:30 am Breakfast
9:00 am Departure

2002 Computational Chemistry GRC Supporters

IBM Life Sciences
Hewlett Packard Life Sciences
Chemical Computing Group
National Institutes of Health

Contributors to the Zerner/Kollman Lecture Fund

Hewlett Packard, Chemical Computing Group,MDL Information Systems, Sun, Novartis Pharmaceutical Corporation,Janssen Pharmaceuticals,Tripos, Accelrys (MSI), 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, Boehringer Ingelheim

Last Updated: May 4, 2006