Preliminary Program subject to change
21001 Recent Advances in Molecular Simulation I
OverviewWe seek theoretical and computational contributions in the development of novel methods for the simulation of atomic and molecular systems. Topics of interest include Monte Carlo, Molecular dynamics, and Quantum mechanic methods, as well as novel concepts and methods in multi-scale modeling.
Primary SponsorComputational Molecular Science and Engineering Forum (21)

Chair

Fernando A Escobedo
Assistant Professor
Cornell University
School of Chemical and Biomolecular Engr.
Olin Hall
Ithaca, NY 14853
Phone Number: 607 255 8656
Fax Number: 607 255 9166
Email: escobedo@cheme.cornell.edu

CoChair

Shekhar Garde
Professor
Rensselaer Polytechnic Institute
Dept of Chemical Engineering, RPI
110 8th Street
Troy, NY 12180
Phone Number: 518 276 6048
Fax Number: 518 276 4030
Email: gardes@rpi.edu
Multiscale Modeling and Density of States Monte Carlo of Different Glass Formers
Qi Sun1, Jayeeta Ghosh1, Florence Pon2 and Roland Faller1, (1)UC Davis, One Shields Ave, Davis, CA 95616, (2)UC Davis & Intel Corporation
Order Parameter Density of States Monte Carlo Simulations
Manan Chopra and Juan J. De Pablo, Department of Chemical and Biological Engineering, University of Wisconsin-Madison, 1415 Engineering Drive, Madison, WI 53706-1691
Towards More Realistic Nonequilibrium Molecular Dynamics Simulations
Jerome P. Delhommelle, Chemical Engineering, Vanderbilt University, 118 Olin Hall, Nashville, TN 37235
Rapid Shear Viscosity Calculation by Momentum Impulse Relaxation Molecular Dynamics (Mir-MD)
Manish S. Kelkar, Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556 and Edward J. Maginn, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556
A Hamiltonian-Based Algorithm for Rigorous Molecular Dynamics Simulation in the Nve, Nvt, Npt, and Nph Ensembles
David J. Keffer, Chunggi Baig and Brian Edwards, Chemical Engineering, The University of Tennessee, Knoxville, TN 37996-2200
Probing Ion Energetics in the Gramicidin a Channel Using Non-Additive Force Fields
Sandeep A. Patel, Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037 and Charles L. Brooks, III, Molcular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037
Importance of Including Long-Range Interactions in Simulations of Biologically Relevant 2d Surfaces
Jeffery B. Klauda1, Xiongwu Wu1, Richard W. Pastor2 and Bernard R. Brooks1, (1)Laboratory of Computational Biology, National Heart, Lung, and Blood Institute, National Institutes of Health, 50 South Dr., Bethesda, MD 20892, (2)Center for Biologics Evaluation and Research, FDA, 1401 Rockville Pike, Rockville, MD 20852

Computational Molecular Science and Engineering Forum