Session: Recent Advances in Molecular Simulation Methods I (2010 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:

Jim Pfaendtner
Assistant Professor
University of Washington
Chemical Engineering
Seattle, WA 98195
Phone Number: 206-616-8128
Fax Number: 206-685-0666
Email: jpfaendtner@uw.edu

Co-Chair:

Cameron F. Abrams
Drexel University
Department of Chemical and Biological Engineering
Philadelphia, PA 19104
Phone Number: 215-895-2231
Fax Number: 215-895-5837
Email: cfa22@drexel.edu

Papers:

301a

HOOMD-Blue, General-Purpose Many-Body Dynamics On the GPU
Joshua A. Anderson, University of Michigan; Trung D. Nguyen, University of Michigan; Carolyn L. Phillips, University of Michigan; Aaron S. Keys, University of Michigan; Sharon C. Glotzer, University of Michigan

301b

Progress On Polymorph Selection: Structure Specific Coordinates and Dynamics of Structure Formation
Baron Peters, UC Santa Barbara

301c

Free Energy of Binding of a Small Molecule to An Amorphous Polymer In a Solvent
Surasak Chunsrivirot, Massachusetts Institute of Technology; Bernhardt L. Trout, Massachusetts Institute of Technology

301d

Analysis of Chain Scission in Polymers Using Reactive Molecular Dynamics
Kenneth D. Smith, United Technologies Research Center; Morgan Bruns, University of Texas; Stanislav I. Stoliarov, University of Maryland; Marc R. Nyden, NIST; Ofodike A. Ezekoye, University of Texas at Austin; Phillip Westmoreland, North Carolina State University

301e

A Statistical Learning Algorithm for Modeling Protein Dynamics and Allosteric Conformational Changes
Kevin R. Haas, University of California, Berkeley; Jhih-Wei Chu, University of California, Berkeley

301f

Influence of Polarization Interactions On Properties of Ionic Liquids Predicted From Molecular Dynamics Simulations
Dmitry Bedrov, University of Utah; Oleg Borodin, University of Utah

301g

Obtaining Homogeneous Fluid Properties From An Inhomogeneous Simulation
Stan G. Moore, Brigham Young University; Dean R. Wheeler, Brigham Young University

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

<< Previous Session | Next Session >>