Molecular Modeling and Simulation of Complex Molecules II

Thursday, October 20, 2011: 12:30 PM
103 D (Minneapolis Convention Center)

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

Jhih-Wei Chu

Neeraj Rai

12:46 PM
(702b) Fundamental Properties of Liquid Crystals From Multiscale Simulations
Abhijeet A. Joshi, Nicholas L. Abbott and Juan J. de Pablo

1:02 PM

1:18 PM
(702d) Decrystallization Thermodynamics of Four Common Cellulose Polymorphs and α-Chitin
Christina M. Payne, James F. Matthews, Yannick J. Bomble, Baron Peters, Michael E. Himmel, Michael F. Crowley and Gregg T. Beckham

1:34 PM
(702e) Solvation and Thermodynamics of Cellulose In Water and Ionic Liquid
Adam S. Gross, Prof. Alexis T. Bell and Prof. Jhih-Wei Chu

2:22 PM
(702h) Multiscale Modeling of Nanocarrier Binding to Endothelium
Jin Liu, Ryan P. Bradley, Portonovo S. Ayyaswamy, David M. Eckmann and Ravi Radhakrishnan

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