69 Molecular Simulation and Modeling of Complex Molecules I

Monday, November 17, 2014: 8:30 AM
Crystal Ballroom A/F (Hilton Atlanta)
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

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

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