| Wednesday, 15 November 2006: 8:30 AM-11:00 AM | |||
| Union Square 1 & 2 (Hilton San Francisco) | |||
Thermodynamics and Transport Properties (01a) | |||
| #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 | ||
| CoSponsor(s): | Computational Molecular Science and Engineering Forum (21) | ||
| 8:30 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 | |
| 8:46 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 | |
| 9:02 AM | 360c | Combining Multilevel Methods with Modern Sampling Schemes Andreas Heyden, Donald G. Truhlar | |
| 9:18 AM | 360d | Improved Density of States Monte-Carlo Method Based on Recycling of Rejected States Manan Chopra, Juan J. De Pablo | |
| 9:34 AM | 360e | Monte Carlo Simulation Using Reversible Mapping between Local Energy Minima Doros N. Theodorou, Alfred Uhlherr | |
| 9:50 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 | |
See more of Engineering Sciences and Fundamentals
See more of The 2006 Annual Meeting