Preliminary Program subject to change
21003 Developments in Intermolecular Potential Models
OverviewThe reliability of molecular simulation results is ultimately dependent upon the efficacy of the intermolecular interactions that underpin the simulation. Consequently, development of accurate and reliable intermolecular potentials is critical for improved simulation capabilities. Extensive validation of developed intermolecular potentials is needed to ensure that simulation results are accurate and reproducible over a range of systems and conditions. We seek papers for this session dealing with development of potential models and force fields as obtained from experiment, quantum mechanical calculations, data inversion, etc. Theoretical and methodological studies are also appropriate. We also seek papers reporting extensive validation of potentials and force fields for a wide range of substances and conditions.
Primary SponsorComputational Molecular Science and Engineering Forum (21)

CoChair

Jeffrey J. Potoff
Assistant Professor
Department of Chemical Engineering
Wayne State University
5050 Anthony Wayne Dr
Detroit, MI 48202
Phone Number: (313) 577 9357
Fax Number: (313) 577 3810
Email: jpotoff@chem1.eng.wayne.edu
Transferable Potentials Optimized for Mixed Site-Site Interactions
Amanda D. Sans, Chemical Engineering Dept, The University of Akron, Akron, OH 44325-3906, Neil H. Gray, ChemStations, Inc., 2901 Wilcrest Dr, Suite 305, Houston, TX 77042 and Richard Elliott, University of Akron, Chem Eng Dept, Akron, OH 44325-3906
Solvation Study Using Gaussian Charges Particles and GCPM Water Model
Peter J. Dyer and Peter T. Cummings, Chemical Engineering, Vanderbilt University, 118 Olin Hall, Nashville, TN 37235
Molecular Modeling of Chemical Warfare Agents
Jeffrey J. Potoff1, Maria Coscione2, Ganesh Kamath2 and Lech Czerwinski2, (1)Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202, (2)Chemical Engineering, Department of Chemical Engineering, Wayne State University, 5050 Anthony Wayne Dr, Detroit, MI 48202
Development of Polarizable Force Fields for Application to Molecular Dynamics Simulations of Biological Molecules
Sandeep A. Patel and Charles L. Brooks, III, Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037
Development and Application of the Trappe Force Field
J. Ilja Siepmann1, Collin D. Wick2, John M. Stubbs3, Ling Zhang1 and Neeraj Rai1, (1)University of Minnesota, Department of Chemistry, Minneapolis, MN 55455-0431, (2)Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352, (3)Department of Chemistry, Grinnell College, 1116 8th Avenue, Grinnell, IA 50112-1690
Force Field Parameter Development for Pyridine, Pyrazine, Pyrimidine, Pyridazine and S-Triazene
David Rigby, Accelrys, 9685 Scranton Road, San Diego, CA 92129 and Rajiv J. Berry, AFRL/MLBP, 29WPAFB, 41 Hobson Way, Bldg 654 Rm 337, Dayton, OH 45433
Development of Classical Force Field for the Chemical Bonding between Benzenedithiolate and Gold
Yongsheng Leng1, Predrag S. Krstic2, Jack C. Wells3, Peter T. Cummings4 and David J. Dean2, (1)Chemical Engineering, Vanderbilt University, VU Station B 351604, 24th & Garland Avenues, 107 Olin Hall, Nashville, TN TN37235-1604, (2)Oak Ridge National Laboratory, Physics Division, Oak Ridge, TN 37831, (3)Computer Science and Mathematics Division, Oak Ridge National Laboratory, Computational Mathematics Division, Oak Ridge, TN 37831, (4)Chemical Engineering, Vanderbilt University, 118 Olin Hall, Nashville, TN 37235
Close Contact Penalty Functions in Direct Space Methods and Energetic Considerations in Structure Refinement
Cikui Liang, Accelrys, 10188 Telesis Court, Suite 100, San Diego, CA 92121

Computational Molecular Science and Engineering Forum