Wednesday, November 15, 2006: 8:30 AM-11:00 AM
Union Square 1 & 2 (Hilton San Francisco)
#360 - Recent Advances in Molecular Simulation Methods (01A16)
This session showcases new developments in electronic structure methods, Monte Carlo, molecular dynamics, and multiscale simulation techniques.
Chair:Cameron F. Abrams
CoChair:Roland Faller
8:30 AMPath Sampling Based Coupling of Fast and Slow Dynamical Modes in Biomolecular Reactions: Implications for Enzyme Catalysis and Implications for Mixed Quantum Mechanics Molecular Mechanics Simulations
Ravi Radhakrishnan
8:46 AMModeling Large-Scale Protein Conformational Changes with the Elastic Network Model: an Approach Based on the Empirical Valence Bond Theory
Jhih-Wei Chu, Gregory A. Voth
9:02 AMCombining Multilevel Methods with Modern Sampling Schemes
Andreas Heyden, Donald G. Truhlar
9:18 AMImproved Density of States Monte-Carlo Method Based on Recycling of Rejected States
Manan Chopra, Juan J. De Pablo
9:34 AMMonte Carlo Simulation Using Reversible Mapping between Local Energy Minima
Doros N. Theodorou, Alfred Uhlherr
9:50 AMA Generalized Hamiltonian-Based Algorithm for Rigorous Nonequilibrium Molecular Dynamics Simulation in the Nvt Ensemble
Joseph G. Rajkumar, David J. Keffer, Brian J. Edwards, Chunggi Baig
10:06 AMSequential Updating Algorithms for Grand Canonical Monte Carlo Simulations
Ruichao Ren, Gerassimos Orkoulas
10:22 AMEnsemble Optimization Based on a Rigorous Overlap Function
M. Scott Shell
10:38 AMObtaining Reaction Coordinates by Likelihood Maximization
Baron Peters, Bernhardt L. Trout

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