63 Molecular Simulation and Modeling of Complex Molecules I

Monday, November 4, 2013: 8:30 AM
Union Square 14 (Hilton)
Description:
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.

Sponsor:
Thermodynamics and Transport Properties
Co-Sponsor(s):
Computational Molecular Science and Engineering Forum (21)

Chair:
Jhih-Wei Chu
Email: jwchu@berkeley.edu

Co-Chair:
Gaurav Arya
Email: garya@ucsd.edu


8:30 AM
(63a) Relative Free Enthalpies for Point Mutations in Two Proteins With Highly Similar Sequence But Different Folds
Niels Hansen, Jane R. Allison, Florian H. Hodel and Wilfred F. van Gunsteren

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

9:00 AM
(63c) Dynamics of Torsionally Stressed Chromatin Fiber
Gi-Moon Nam and Gaurav Arya

9:15 AM
(63d) Effects of DNA Methylation On DNA-Histone Interactions and Nucleosome Positions
Shyno Mathew, Kai-Yuen Wong and Vanessa Ortiz

9:30 AM
(63e) Scaling Laws and Essential Physics of DNA Oligomer Hybridization Rate Constants
Daniel M. Hinckley and Juan J. de Pablo

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

10:30 AM
(63i) Replica Exchange Dynamic Molecular Simulations and Studies of Novel Cyclic and Linear Amphiphilic Homopolymer
Lixin Liu
See more of this Group/Topical: Engineering Sciences and Fundamentals
<< Previous Session | Next Session >>