Session: Industrial Applications of Computational Chemistry and Molecular Simulation III (2012 Annual Meeting)

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
Research Scientist
The Dow Chemical Company
1702 Washington St.
Midland, MI 48674
Fax Number: 9896364019
Email: jmoore2@dow.com

Co-Chair:

Andrea R. Browning
Research Engineer
The Boeing Company
PO Box 3707
Seattle, WA 98124-2207
Email: andrea.r.browning@boeing.com

Papers:

348a

Applications of High Throughput Materials Simulations Methods for Developing Materials for Alternative Energy Applications
Nick Reynolds, Accelrys, Inc.; George Fitzgerald, Accelrys; Michael Doyle, Accelrys Inc.

348b

A Reassessment of the Precision and Accuracy of Atomistic Calculations of Elastic Constants of Amorphous Engineering Polymer Glasses
Paul W. Saxe, Materials Design, Inc; Clive M. Freeman, Materials Design, Inc.; David Rigby, Materials Design, Inc

348c

Understanding and Predicting Multimodal Ligand-Protein Interactions Using Molecular Simulations
Siddharth Parimal, Rensselaer Polytechnic Institute; Melissa A. Holstein, Rensselaer Polytechnic Institute; Shekhar Garde, Rensselaer Polytechnic Institute; Steven M. Cramer, Rensselaer Polytechnic Institute

348d

Coarse-Graining Protocol for Mesoscale Simulations of Nanostructured Polymers
Aleksey Vishnyakov, Rutgers, The State University of New Jersey; Ming-Tsung Lee, Rutgers, The State University of New Jersey; Alexander V. Neimark, Rutgers, The State University of New Jersey

348e

Ionic Effects On the Stability and Morphology of AOT-WATER-Isooctane Reverse Micelles: Molecular Dynamics and Dynamic LIGHT Scattering Perspective
Victor R. Vasquez, University of Nevada, Reno

348f

The Investigation of Green Tea Catechin Binding to Keratins by Molecular Dynamics and Experimental Validation
Jan Marzinek, Unilever R&D Colworth Science Park; Guoping Lian, Unilever R&D Colworth Science Park; Athanasios Mantalaris, Imperial College London; Efstratios N. Pistikopoulos, Imperial College London; Yanyan Zhao, China Agricultural University

348g

Rational Platform for Biosurfactants Design Based On Molecular Dynamics and Experimental Validation Using Escherichia Coli Outer Membrane Protein A
Angie Paola Macías, Universidad de los Andes; Diana Marcela Carrero Pinto, Universidad de los Andes; Nathalia Garces Ferreira, Universidad de los Andes; Harold Enrique Castro Barrera, Universidad de los Andes; Oscar A. Álvarez, Universidad de los Andes; Andrés Fernando González Barrios, Universidad de los Andes

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

<< Previous Session | Next Session >>