469 Recent Advances in Molecular Simulation Methods II

Wednesday, November 19, 2014: 8:30 AM
212 (Hilton Atlanta)
Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A)

Chair:
Erik E. Santiso
Email: eesantis@ncsu.edu

Co-chairs:
Jeremy C. Palmer
Email: jcpalmer@princeton.edu

John A. Keith
Email: jakeith@pitt.edu

- indicates paper has an Extended Abstract file available on CD.


8:30 AM
(469a) Novel Coarse-Graining Techniques Based on the Relative Entropy
M. Scott Shell

9:05 AM
(469b) Molecular Dynamics Investigation of the Products of Alkoxysilane Condensation: Bulk Gels and Surface Coatings
Joshua D Deetz and Roland Faller

9:29 AM
(469c) Hybrid Molecular-Continuum Simulations Using Smoothed Dissipative Particle Dynamics
Nikolai D. Petsev, M. Scott Shell and L. Gary Leal

9:53 AM
(469d) Enhanced Sampling Methods Provide Insights into Macromolecular Interactions As Drug Targets
Harish Vashisth

10:17 AM
(469e) Molecular Simulation of Homogeneous Nucleation of Ionic Liquids from the Melt
Xiaoxia He, Yan Shen, Francisco R. Hung and Erik E. Santiso
File available
10:41 AM
(469f) Crystal Structure Prediction of Rigid-Molecule Crystals: Application to Hydrate Clathrate
Sabry Moustafa, David A. Kofke, Andrew J. Schultz and Lin Weisong
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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