Thermodynamics and Transport Properties | |||
| Session 360 - 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 | ||
| CoChair: | Roland Faller | ||
| CoSponsor(s): | Computational Molecular Science and Engineering Forum | ||
| 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 | ||
| 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 | ||
| 360c | Combining Multilevel Methods with Modern Sampling Schemes Andreas Heyden, Donald G. Truhlar | ||
| 360d | Improved Density of States Monte-Carlo Method Based on Recycling of Rejected States Manan Chopra, Juan J. De Pablo | ||
| 360e | Monte Carlo Simulation Using Reversible Mapping between Local Energy Minima Doros N. Theodorou, Alfred Uhlherr | ||
| 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 | ||
| 360g | Sequential Updating Algorithms for Grand Canonical Monte Carlo Simulations Ruichao Ren, Gerassimos Orkoulas | ||
| 360h | Ensemble Optimization Based on a Rigorous Overlap Function M. Scott Shell | ||
| 360i | Obtaining Reaction Coordinates by Likelihood Maximization Baron Peters, Bernhardt L. Trout | ||
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