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.

Papers:
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

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

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