2011 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation I

Presentations

08:30 AM

(225a) Molecular Simulations of Tryalkoxysilane Functionalized Porous Silicates
Santiago Builes, Lourdes F. Vega, Pedro Lopez-Aranguren, Roberta Pacciani, Concepcion Domingo

09:00 AM

(225b) Monte Carlo Simulation of Fluid Phase Equilibria and of Adsorption In Microporous Materials : Investigation of Binary and Multicomponent Systems of Industrial Interest
Philippe Ungerer, Marianna Yiannourakou, Benoit Leblanc

09:20 AM

(225c) Modeling Molecular Recognition In Polymer Self-Assembly
Jed W. Pitera

09:40 AM

(225d) Computer-Aided MOLECULAR Design: Methodology & APPLICATIONS
K. M. Yerramsetty, B. J. Neely, K. A. M. Gasem

10:00 AM

(225e) Molecular Simulation Strategies for Large Scale Thermodynamic Data Generation
Gábor Rutkai, Monika Thol, Roland Span

10:20 AM

(225f) Characterization of Thermal Stability In Endoglucanases with Bioinformatics, Molecular Simulation, and Rosetta Design
Christina M. Payne, Deanne W. Sammond, Yannick J. Bomble, Michael F. Crowley

10:40 AM

(225g) Molecular Dynamics Studies of the Structure and Dynamics of An Endoglucanase Cel9A In Ionic Liquid Solutions
Hanbin Liu, Supratim Datta