384 Recent Advances in Molecular Simulation Methods III

Tuesday, November 5, 2013: 3:15 PM
Franciscan A (Hilton)
Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Francisco R. Hung
Email: frhung@lsu.edu

Co-chairs:
Vanessa Ortiz
Email: vortiz@columbia.edu

Robert A Riggleman
Email: rrig@seas.upenn.edu

Michael R. Shirts
Email: michael.shirts@virginia.edu

Erik E. Santiso
Email: eesantis@ncsu.edu

Shaji Chempath
Email: shaji@lanl.gov

- indicates paper has an Extended Abstract file available on CD.


3:15 PM
(384a) Efficient Property Prediction Using Expanded Ensemble Simulations Over Many Thermodynamic States
Michael R. Shirts and Arjan C. Kool
File available
3:33 PM
(384b) Erroneous Reduction of Energy Barriers By One-Dimensional Potentials of Mean Force
Dmitry I. Kopelevich

3:51 PM
(384c) Information Thermodynamics and Bayesian Optimization: Applications to Single Molecule Experiments
Kevin R. Haas, Jhih-Wei Chu and Haw Yang

4:09 PM
(384d) Grote-Hynes Theory, Recrossing, and Dynamics of the Committor in Ion-Pair Dissociation
Ryan Gotchy Mullen, Joan-Emma Shea and Baron Peters

4:27 PM
(384e) Markovian Milestoning for Computing Diffusion Rates of Ligands in Proteins
Mauro Lapelosa, Tang-Qing Yu, Eric Vanden-Eijnden and Cameron F. Abrams

4:45 PM
(384f) Enhanced Sampling Methods for Structural Refinement of Proteins and Nucleic Acids
Harish Vashisth and Charles L. Brooks III

5:03 PM
(384g) Metadynamics Simulations of Dissolution of Minerals. Overcoming Hidden Energy Barriers Problem
Stepan Hlushak and Peter T. Cummings

5:21 PM
(384h) Efficient Calculation of Solid-Fluid and Solid-Solid Coexistence, Including Consideration of Point Defects
Sabry Moustafa, Andrew J. Schultz and David A. Kofke
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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