133 Molecular Simulation and Modeling of Complex Molecules II

Monday, November 4, 2013: 12:30 PM
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

Chair:
Gaurav Arya
Email: garya@ucsd.edu

Co-Chair:
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
File available
12:45 PM
(133b) Multiscale Modeling of the Organization of Receptor Transmembrane Domains in Lipid Membranes
Wei Dai and Dr. Manolis Doxastakis

1:00 PM
(133c) Characterizing the Structure of Biomineralization Proteins Using Replica-Exchange Molecular Dynamics Simulations
Pooja Arora and Monica H. Lamm

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
(133e) Comparison of Ionic Liquid-Tolerant Glycoside Hydrolases Using Molecular Dynamics
Vance Jaeger, Patrick R. Burney and Jim Pfaendtner

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
File available
2:00 PM
(133g) A Molecular Dynamics Study of Single-Walled Carbon Nanotubes (SWCNTs) Dispersed in Bile Salt Surfactants
Frederick R. Phelan Jr. and Huai Sun

2:15 PM
(133h) Different Self-Associations of Carboxybetaine and Sulfobetaine
Qing Shao and Shaoyi Jiang

2:30 PM
(133i) Molecular Interactions Between Fc Fragment of IgG and Peptide Ligand for Affinity Chromatography
Rong-Zhu Wang, Hong-Fei Tong, Dong-Qiang Lin and Shan-Jing Yao
See more of this Group/Topical: Engineering Sciences and Fundamentals
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