133 Molecular Simulation and Modeling of Complex Molecules II

Monday, November 4, 2013: 12:30 PM
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

Gaurav Arya
Email: garya@ucsd.edu

Jhih-Wei Chu
Email: jwchu@berkeley.edu

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

12:30 PM
(133a) Multiscale Modeling of Membrane Sculpting By the Protein exo70
Ryan P. Bradley, Natesan Ramakrishnan, Yuting Zhao, Wei Guo and Ravi Radhakrishnan

1:15 PM
(133d) Absolute Ligand Binding Free Energy of Glycoside Hydrolases As a Metric for Processivity and Polysaccharide Morphology Dependence
Christina M. Payne, Wei Jiang, Michael R. Shirts, Michael E. Himmel, Michael F. Crowley and Gregg T. Beckham

1:30 PM

1:45 PM
(133f) Molecular Dynamics Insights Into Targeting CXCR4 By Branched Peptides Based On DV3
Phanourios Tamamis, James Smadbeck, George A. Khoury, Zoltan Szekely, Patrick J. Sinko and Christodoulos A. Floudas

2:30 PM
See more of this Group/Topical: Engineering Sciences and Fundamentals