650 Molecular Simulation and Modeling of Complex Molecules I

Thursday, November 1, 2012: 8:30 AM
411 (Convention Center )
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:
Prof. Jhih-Wei Chu
Email: jwchu@berkeley.edu

Co-chairs:
Jason E. Bara
Email: jbara@eng.ua.edu

Ateeque Malani
Email: malani@mit.edu

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


8:30 AM
(650a) Lipid Diversity: Is It Important in Modeling Organism and Organelle Membranes?
Jeffery Klauda

9:00 AM
(650b) Multiscale Modeling of Membrane Remodeling by the Protein Epsin
Ryan P. Bradley and Ravi Radhakrishnan

9:17 AM
(650c) Twisting Coarse-Grained DNA
Margaret C. Linak and Kevin D. Dorfman
File available
9:34 AM
(650d) Predicting Anti-HIV-1 Activity of Tibo Compounds by QSAR Approach Using a New Topological Index
Wang Qiang, Jia Qingzhu, Ma Peisheng, Xia Shuqian, Tang Hongmei and Deng Yu

9:51 AM
(650e) Understanding the Activation Mechanism of the Insulin Receptor Kinase Domain Using Enhanced Conformational Sampling and Free-Energy Calculations
Harish Vashisth and Cameron F. Abrams

10:08 AM
Break

10:25 AM
(650g) Free Energy Landscape of C Rugosa Lid Closing by Well-Tempered Metadynamics
Patrick R. Burney and Jim Pfaendtner

10:42 AM
(650h) Molecular Dynamics Study of Polymer Separation Using a Nanofluidic Staircase
Frederick R. Phelan Jr. and Christopher Forrey
See more of this Group/Topical: Engineering Sciences and Fundamentals
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