Recent Advances in Molecular Simulation Methods III | AIChE

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Recent Advances in Molecular Simulation Methods III

Chair(s)

Hung, F. R., Louisiana State University

Co-chair(s)

Ortiz, V., Columbia University
Riggleman, R. A., University of Pennsylvania
Shirts, M. R., University of Virginia
Santiso, E., NC State University
Chempath, S., Los Alamos National Lab

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

Presentations

3:15 PM
(384a) Efficient Property Prediction Using Expanded Ensemble Simulations Over Many Thermodynamic States
3:33 PM
(384b) Erroneous Reduction of Energy Barriers By One-Dimensional Potentials of Mean Force
3:51 PM
(384c) Information Thermodynamics and Bayesian Optimization: Applications to Single Molecule Experiments
4:09 PM
(384d) Grote-Hynes Theory, Recrossing, and Dynamics of the Committor in Ion-Pair Dissociation
4:27 PM
(384e) Markovian Milestoning for Computing Diffusion Rates of Ligands in Proteins
4:45 PM
(384f) Enhanced Sampling Methods for Structural Refinement of Proteins and Nucleic Acids
5:03 PM
(384g) Metadynamics Simulations of Dissolution of Minerals. Overcoming Hidden Energy Barriers Problem
5:21 PM
(384h) Efficient Calculation of Solid-Fluid and Solid-Solid Coexistence, Including Consideration of Point Defects

Topics 

Thermodynamics
Physical Properties

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AIChE Pro Members $150.00
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AIChE Explorer Members $225.00
Non-Members $225.00

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