PHYSWednesday, March 28, 2007

1:20 PM-4:40 PM McCormick Place South -- Room S402A, Level 4, Oral
Measures of Accuracy and Reliability in Molecular Simulation
Force Fields/Simulation Methods
Organizers:Richard A. Friesner
Thomas E. Cheatham III
Presiding:Alexander D. MacKerell Jr.
1:20 PMEffects of different ensembles in molecular dynamics
Bruce J Berne
2:00 PMOptimization and validation of a polarizable force field based on the classical Drude oscillator
Alexander D. MacKerell Jr.
2:40 PMThe dielectric constant of liquid NMA from a polarizable Drude oscillator model
Edward Harder, Victor M. Anisimov, Alexander D. MacKerell Jr., Benoît Roux
3:00 PMExtending the reach of molecular force fields
Wolfgang Damm, Jon Maple, Mark Reboul, Thomas A. Halgren
3:40 PMImproved force fields and simulation methodologies for biological macromolecules
Charles L. Brooks III
4:20 PMNucleation: A new challenge to current force fields
Ricky B. Nellas, Matthew E McKenzie, Samuel J. Keasler, Bin Chen

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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007