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Publications
Proceedings
2011 Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances In Molecular Simulation Methods I
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
