Recent Advances in Molecular Simulation Methods | AIChE

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Recent Advances in Molecular Simulation Methods

Chair(s)

Abrams, C. F., Drexel University

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

Presentations

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
8:46 AM
(360b) Modeling Large-Scale Protein Conformational Changes with the Elastic Network Model: an Approach Based on the Empirical Valence Bond Theory
9:02 AM
(360c) Combining Multilevel Methods with Modern Sampling Schemes
9:18 AM
(360d) Improved Density of States Monte-Carlo Method Based on Recycling of Rejected States
9:34 AM
(360e) Monte Carlo Simulation Using Reversible Mapping between Local Energy Minima
9:50 AM
(360f) A Generalized Hamiltonian-Based Algorithm for Rigorous Nonequilibrium Molecular Dynamics Simulation in the Nvt Ensemble
10:06 AM
(360g) Sequential Updating Algorithms for Grand Canonical Monte Carlo Simulations
10:22 AM
(360h) Ensemble Optimization Based on a Rigorous Overlap Function
10:38 AM
(360i) Obtaining Reaction Coordinates by Likelihood Maximization

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Pricing

Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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