Session: Current Techniques in Molecular Simulation of Biological Systems


COMP		Thursday, August 23, 2007

9:00 AM-11:55 AM BCEC -- 156B, Oral
Current Techniques in Molecular Simulation of Biological Systems

Organizers:	Nitin Rathore Thomas A. Knotts IV
9:00 AM	457	Predicting bound protein-peptide conformations: Application to MHC-peptide complexes Iris Antes, Thomas Lengauer
9:20 AM	458	Sampling of rare protein aggregation events in explicit water Manan Chopra, Allam S Reddy, Juan J. de Pablo
9:40 AM	459	Bridging timescales between atomistic simulation and experiments with master equation models of protein folding and dynamics John D. Chodera, Nina Singhal, William C. Swope, Jed W. Pitera, Imran Haque, Ken A. Dill, Vijay S. Pande
10:00 AM	460	Studying the activation mechanism of a signaling protein by transition path sampling and umbrella sampling Liang Ma, Qiang Cui
10:20 AM		Intermission
10:35 AM	461	Optimization and convergence metrics for replica exchange molecular dynamics Adrian E Roitberg
10:55 AM	462	Obtaining converged conformational ensembles for biomolecules in explicit water Carlos L Simmerling
11:15 AM	463	Free-energy landscapes from combined parallel-tempering and metadynamics Giovanni Bussi, Francesco L. Gervasio, Alessandro Laio, Michele Parrinello
11:35 AM	464	WHAM without histograms: Statistically optimal free energy estimates Michael R. Shirts, John D. Chodera

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