69 Molecular Simulation and Modeling of Complex Molecules I

Monday, November 17, 2014: 8:30 AM
Crystal Ballroom A/F (Hilton Atlanta)
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-chairs:
Andrew Paluch
Email: paluchas@miamioh.edu

Diwakar Shukla
Email: shukla@stanford.edu


8:30 AM
(69a) The Role of Carbohydrate-Aromatic Interactions in Serratia Marcescens Chitinases
Suvamay Jana, Anne G. Hamre, Patricia Wildberger, Matilde M. Holen, Gregg T. Beckham, Morten Sørlie and Christina M. Payne

8:47 AM
(69b) Interaction of the Transmembrane Navab Channel with Cholesterol and Lipids in the Membrane
Chonticha Suwanattasophon and Roland Faller

9:04 AM
(69c) Molecular Dynamics Simulations on the Periplasmic-Open State Lactose Permease
Xiaohong Zhuang and Jeffery Klauda

9:21 AM
(69d) Elucidating Two Anti-HIV-1 and Cancer-Associated Structures: CXCL12 (SDF-1α) Binding to CXCR4 and CCL5 (Rantes) Binding to CCR5
Phanourios Tamamis and Christodoulos A. Floudas

9:38 AM
(69e) Computational Insights into Enzymatic Free Radical Chemistry and Its Role in the Bio-Degradation of Toluene: The Case of Benzylsuccinate Synthase (BSS) from Structure to Mechanisms
Vivek Bharadwaj, Anthony M. Dean and Mark Maupin

9:55 AM
(69f) Calculation of Relative Folding Free Enthalpies of Amide-to-Ester Mutants of a Small Protein
Andreas Eichenberger, Wilfred F. van Gunsteren, Sereina Riniker, Lukas von Ziegler and Niels Hansen

10:12 AM
(69g) Unfolded Peptide Structure and Conformation with FRET Dyes
Gul H. Zerze, Robert Best and Jeetain Mittal
See more of this Group/Topical: Engineering Sciences and Fundamentals
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