746 Recent Advances in Molecular Simulation Methods II

Thursday, November 17, 2016: 3:15 PM - 5:45 PM
Yosemite A (Hilton San Francisco Union Square)
Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Note: There will be a special sub-session on rare events. This sub-session will focus on novel approaches to study activated processes, for which traditional molecular simulation approaches are impractical due to a separation of time scales. Papers discussing new methods to find the mechanisms and rates of complex activated processes, as well as applications of such methods, are welcome.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Vanessa Ortiz
Email: vortiz@columbia.edu

Co-chairs:
Erik E. Santiso
Email: eesantis@ncsu.edu

Ahmed E. Ismail
Email: ahmed.ismail@mail.wvu.edu

John A. Keith
Email: jakeith@pitt.edu


3:15 PM
(746a) A Lattice Kinetic Monte Carlo Method for Advective Systems
Young Ki Lee and Talid Sinno

3:30 PM
(746b) Continuous Fractional Component Monte Carlo in the Gibbs Ensemble
Ali Poursaeidesfahani, Ariana Torres-Knoop, David Dubbeldam and Thijs Vlugt

3:45 PM
(746c) Improved Coarse-Grained Models through Local Density Potentials Optimized with the Relative Entropy
Tanmoy Sanyal and M. Scott Shell

4:00 PM
(746d) Explicit Nonlinear Collective Variables and Biased Molecular Dynamics Using Autoencoders
Wei Chen and Andrew L. Ferguson

4:15 PM
(746e) Solvent Activity in Electrolyte Solutions By Molecular Simulation of the Osmotic Pressure
Maximilian Kohns, Steffen Reiser, Martin Horsch and Hans Hasse

4:30 PM
(746f) Simulation Methods to Probe RNA Conformational Dynamics
Rhiannon Jacobs and Harish Vashisth

4:45 PM
(746g) Protracted Colored Noise Dynamics in Molecular Dynamics Simulations of Block Copolymers
Benjamin Nation, Andrew J. Peters, Daniel Nicoloso, Peter Ludovice and Clifford L. Henderson

5:00 PM
(746h) Efficient Simulation of the Hydrophobic Effect in Biological Self-Assembly
Jens Glaser and Sharon C. Glotzer

5:15 PM
(746i) First Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors
J. Ilja Siepmann and Evgenii Fetisov

5:30 PM
(746j) Replica-Exchange on-the-Fly Parameterization:  Application of a High-Precision Free-Energy Method to Understanding the Roles of the M129V/D178N Polymorphisms in the Conformational Thermodynamics of Human Prion Protein
Alexis Paz and Cameron F. Abrams
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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