PHYSTuesday, 12 September 2006

8:20 AM-12:00 PM Grand Hyatt San Francisco -- San Miguel, Oral
Theory of Rare Events and Accelerated Dynamics
Sampling Rough Energy Landscapes
Organizers:Graeme Henkelman
Arthur F. Voter
Presiding:Phillip L. Geissler
8:20 AMEfficiencies of schemes for predicting rare events in molecular dynamics
James B. Anderson
9:00 AMModified replica exchange methods for faster convergence and reduced computational cost
Carlos Simmerling, Adrian Roitberg, Asim Okur, Viktor Hornak
9:20 AMEnhanced sampling methods for the calculation of time-correlation functions
Ioan Andricioaei
9:40 AMUnderstanding hydroxyl radical solvation with enhanced sampling techniques
Collin D. Wick, Liem X. Dang
10:00 AMPractical experiences with large-scale parallel tempering
Jed W. Pitera, William C. Swope
10:20 AMIntermission
10:40 AMEnhance sampling for free energy simulations
Wei Yang
11:00 AMDetermination of protein folding pathways by optimization of the classical action
Alfredo E Cardenas, Adam Clarke, Mariangela Dametto
11:20 AMFree energies of protein conformations from all-atom molecular dynamics simulations
Sangwook Wu, Pavel Zhuravlev, Garegin A. Papoian
11:40 AMReplica exchange with flexible scaling: A new approach with better system size scaling
Steven Rick

Previous Session -- Theory of Rare Events and Accelerated Dynamics

Symposium Grid -- Division of Physical Chemistry -- Session Listing

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006