348 Industrial Applications of Computational Chemistry and Molecular Simulation III

Tuesday, October 30, 2012: 3:15 PM
415 (Convention Center )
Description:
Contributions describing industrial applications of computational chemistry and/or molecular simulations. Contirbutions based on quantum chemistry calculations are particularly appropriate for this session.

Sponsor:
Computational Molecular Science and Engineering Forum
Co-Sponsor(s):
Thermodynamics and Transport Properties (01a)

Chair:
Jonathan Moore
Email: jmoore2@dow.com

Co-Chair:
Andrea R. Browning
Email: andrea.r.browning@boeing.com


3:15 PM
(348a) Applications of High Throughput Materials Simulations Methods for Developing Materials for Alternative Energy Applications
Nick Reynolds, George Fitzgerald and Michael Doyle

3:45 PM
(348b) A Reassessment of the Precision and Accuracy of Atomistic Calculations of Elastic Constants of Amorphous Engineering Polymer Glasses
Paul W. Saxe, Clive M. Freeman and David Rigby

4:05 PM
(348c) Understanding and Predicting Multimodal Ligand-Protein Interactions Using Molecular Simulations
Siddharth Parimal, Melissa A. Holstein, Shekhar Garde and Steven M. Cramer

4:25 PM
(348d) Coarse-Graining Protocol for Mesoscale Simulations of Nanostructured Polymers
Aleksey Vishnyakov, Ming-Tsung Lee and Alexander V. Neimark

4:45 PM
(348e) Ionic Effects On the Stability and Morphology of AOT-WATER-Isooctane Reverse Micelles: Molecular Dynamics and Dynamic LIGHT Scattering Perspective
Victor R. Vasquez

5:05 PM
(348f) The Investigation of Green Tea Catechin Binding to Keratins by Molecular Dynamics and Experimental Validation
Jan Marzinek, Guoping Lian, Athanasios Mantalaris, Efstratios N. Pistikopoulos and Yanyan Zhao

5:25 PM
(348g) Rational Platform for Biosurfactants Design Based On Molecular Dynamics and Experimental Validation Using Escherichia Coli Outer Membrane Protein A
Angie Paola Macías, Diana Marcela Carrero Pinto, Nathalia Garces Ferreira, Harold Enrique Castro Barrera, Oscar A. Álvarez and Andrés Fernando González Barrios
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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