Session: Recent Advances in Molecular Simulation Methods I (2009 Annual Meeting)

Description:

We seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include but are not limited to Monte Carlo, molecular dynamics, Brownian Dynamics, Dissipative Particle Dynamics and quantum mechanical methods, as well as novel concepts and methods in multi-scale modeling in space and/or time.

Sponsor:

Computational Molecular Science and Engineering Forum

Chair:

Michael R. Shirts
Assistant Professor
University of Virginia
Chemical Engineering
102 Engineers Way
Charlottesville, VA 22904-4741
Phone Number: 434-243-1821
Email: michael.shirts@virginia.edu

Co-Chair:

C. Heath Turner

Papers:

113a

Coarse-Grained Lattice Monte Carlo Simulations of Continuous Systems
Xiao Liu, University of Pennsylvania; Warren D. Seider, University of Pennsylvania; Talid Sinno, University of Pennsylvania

113b

Fast Lattice Monte Carlo Simulations of Soft Materials
Qiang Wang, Colorado State University

113c

Direct Simulation Approach for Computing the Interfacial Free Energy for Nucleation From Solution
Nathan Duff, University of California, Santa Barbara; Baron Peters, University of California, Santa Barbara

113d

Simulations of Phase Transitions, Metastability, and Nucleation Via Spatial Updating and Tempering Techniques
G. Orkoulas, University of California at Los Angeles

113e

Multiscale Optimization of Coarse-Grained Models Via the Relative Entropy
Aviel Chaimovich, University of California Santa Barbara; M. Scott Shell, University of California Santa Barbara

113g

A Benchmark Set for Validating and Testing Free Energy Estimation Methods in Molecular Design
Michael R. Shirts, University of Virginia

113h

A New Method to Obtain Chemical Potential Differences in Periodic Molecular Simulations
Stan G. Moore, Brigham Young University; Dean R. Wheeler, Brigham Young University

See more of this Group/Topical: Computational Molecular Science and Engineering Forum

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