2012 AIChE Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation III

Presentations

03:15 PM

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

03:45 PM

(348b) A Reassessment of the Precision and Accuracy of Atomistic Calculations of Elastic Constants of Amorphous Engineering Polymer Glasses

04:05 PM

(348c) Understanding and Predicting Multimodal Ligand-Protein Interactions Using Molecular Simulations
Melissa A. Holstein

04:25 PM

(348d) Coarse-Graining Protocol for Mesoscale Simulations of Nanostructured Polymers
Aleksey Vishnyakov

04:45 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

05:05 PM

(348f) The Investigation of Green Tea Catechin Binding to Keratins by Molecular Dynamics and Experimental Validation

05:25 PM

(348g) Rational Platform for Biosurfactants Design Based On Molecular Dynamics and Experimental Validation Using Escherichia Coli Outer Membrane Protein A
Angie Paola Macías, Nathalia Garces Ferreira, Diana Marcela Carrero Pinto, Harold Enrique Castro Barrera, Andrés Fernando González Barrios, Oscar A. Álvarez