2006 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

This session showcases new developments in electronic structure methods, Monte Carlo, molecular dynamics, and multiscale simulation techniques.

Chair

Cameron F. Abrams, Drexel University

Co-Chair

Roland Faller, UC Davis

Presentations

08:30 AM

(360a) Path 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

08:46 AM

(360b) Modeling 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

09:02 AM

(360c) Combining Multilevel Methods with Modern Sampling Schemes

Andreas Heyden, Donald G. Truhlar

09:18 AM

(360d) Improved Density of States Monte-Carlo Method Based on Recycling of Rejected States

Manan Chopra, Juan J. de Pablo

09:34 AM

(360e) Monte Carlo Simulation Using Reversible Mapping between Local Energy Minima

Doros N. Theodorou, Alfred Uhlherr

09:50 AM

(360f) A 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 AM

(360g) Sequential Updating Algorithms for Grand Canonical Monte Carlo Simulations

Ruichao Ren, Gerassimos Orkoulas

10:22 AM

(360h) Ensemble Optimization Based on a Rigorous Overlap Function

M. Scott Shell

10:38 AM

(360i) Obtaining Reaction Coordinates by Likelihood Maximization

Baron Peters, Bernhardt L. Trout