2011 Annual Meeting

Session: Recent Advances In Molecular Simulation Methods I

Chair

Cameron F. Abrams, Drexel University

Co-Chair

Ahmed E. Ismail, Sandia National Laboratories

Presentations

08:30 AM

(52a) A Fast Hybrid Molecular Dynamics Method for Estimating Gas Diffusion In Polymeric Glasses

08:50 AM

(52b) Solvent Effect On the Ultrafast Spectra In Water Solution: Explicit and Implicit Solvation
Yun-Kui Li, Han-Yu Wu, Quan Zhu, Ke-Xiang Fu, Xiang-Yuan Li

09:10 AM

(52c) Precise Simulation of Freezing Transitions
Ankur M. Amlani

09:30 AM

(52d) Small Molecule Solvation Free Energy: Enhanced Conformational Sampling Using Expanded Ensemble Molecular Dynamics Simulation
Andrew S. Paluch, David L. Mobley

10:00 AM

(52e) Efficient, Precise and Accurate Methods of Calculating Solid-Phase Free Energies by Molecular Simulation
Tai Boon Tan, David Kofke

10:20 AM

(52f) Dissipative Particle Dynamics Simulations Involving Chemical Reactions
John K. Brennan, Martin Lisal, Joshua D. Moore

10:40 AM

(52g) Rigid Body Constraints In Molecular Dynamics Simulations Optimized for Graphics Processing Units
Trung D. Nguyen