63 Molecular Simulation and Modeling of Complex Molecules I

Monday, November 4, 2013: 8:30 AM
Union Square 14 (Hilton)
We invite papers presenting computational investigations of large-scale molecules (highly functionalized polymers, biomolecules, aromatics, etc.). Contributions at the quantum, atomistic, or coarse-grained length scales are all acceptable. Papers showing direct comparisons to experimental measurements or theoretical predictions are especially encouraged.

Thermodynamics and Transport Properties
Computational Molecular Science and Engineering Forum (21)

Jhih-Wei Chu
Email: jwchu@berkeley.edu

Gaurav Arya
Email: garya@ucsd.edu

8:30 AM

8:45 AM
(63b) Activation Mechanism of c-Src Tyrosine Kinase
Diwakar Shukla, Benoit Roux and Vijay Pande

9:00 AM

9:45 AM
(63f) Developing Predictive Models for Peptoids
Laura Weiser and Erik E. Santiso

10:00 AM
(63g) Structure and Dynamics of Mixtures of Ionic Liquids and Polyethers
Akash Sharma, Edward J. Maginn and Mark J. McCready

10:15 AM
(63h) Liquid-Vapor Phase Behavior of Asphaltene-Like Molecules
Vaibhaw Kumar, Kaustubh S. Rane, Scott Wierzchowski and Jeffrey R. Errington
See more of this Group/Topical: Engineering Sciences and Fundamentals