2013 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods III

Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Chair

Francisco R. Hung, Louisiana State University

Co-Chairs

Vanessa Ortiz, Columbia University
Robert A Riggleman, University of Pennsylvania
Michael R. Shirts, University of Virginia
Erik Santiso, NC State University
Shaji Chempath, Los Alamos National Lab

Presentations

03:15 PM

(384a) Efficient Property Prediction Using Expanded Ensemble Simulations Over Many Thermodynamic States
Michael R. Shirts, Arjan C. Kool

03:33 PM

(384b) Erroneous Reduction of Energy Barriers By One-Dimensional Potentials of Mean Force
Dmitry Kopelevich

03:51 PM

(384c) Information Thermodynamics and Bayesian Optimization: Applications to Single Molecule Experiments
Kevin R. Haas, Jhih-Wei Chu, Haw Yang

04:09 PM

(384d) Grote-Hynes Theory, Recrossing, and Dynamics of the Committor in Ion-Pair Dissociation
Ryan Gotchy Mullen, Baron Peters, Joan-Emma Shea

04:27 PM

(384e) Markovian Milestoning for Computing Diffusion Rates of Ligands in Proteins
Mauro Lapelosa, Cameron F. Abrams, Tang-Qing Yu, Eric Vanden-Eijnden

04:45 PM

(384f) Enhanced Sampling Methods for Structural Refinement of Proteins and Nucleic Acids
Harish Vashisth, Charles L. Brooks

05:03 PM

(384g) Metadynamics Simulations of Dissolution of Minerals. Overcoming Hidden Energy Barriers Problem
Stepan Hlushak, Peter Cummings

05:21 PM

(384h) Efficient Calculation of Solid-Fluid and Solid-Solid Coexistence, Including Consideration of Point Defects
Sabry Moustafa, David Kofke, Andrew Schultz