| Tuesday, 1 November 2005: 8:00 AM-10:30 AM | |||
| 204 (Cincinnati Convention Center) | |||
Computational Molecular Science and Engineering Forum (21) | |||
| #160 - Developments in Intermolecular Potential Models (21003) | |||
| The 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. | |||
| CoChair: | Jeffrey J. Potoff | ||
| 8:00 AM | 160a | Transferable Potentials Optimized for Mixed Site-Site Interactions Amanda D. Sans, Neil H. Gray, Richard Elliott | |
| 8:18 AM | 160b | Solvation Study Using Gaussian Charges Particles and GCPM Water Model Peter J. Dyer, Peter T. Cummings | |
| 8:36 AM | 160c | Molecular Modeling of Chemical Warfare Agents Jeffrey J. Potoff, Maria Coscione, Ganesh Kamath, Lech Czerwinski | |
| 8:54 AM | 160d | Development of Polarizable Force Fields for Application to Molecular Dynamics Simulations of Biological Molecules Sandeep A. Patel, Charles L. Brooks, III | |
| 9:12 AM | 160e | Development and Application of the Trappe Force Field J. Ilja Siepmann, Collin D. Wick, John M. Stubbs, Ling Zhang, Neeraj Rai | |
| 9:30 AM | 160f | Force Field Parameter Development for Pyridine, Pyrazine, Pyrimidine, Pyridazine and S-Triazene David Rigby, Rajiv J. Berry | |
| 9:48 AM | 160g | Development of Classical Force Field for the Chemical Bonding between Benzenedithiolate and Gold Yongsheng Leng, Predrag S. Krstic, Jack C. Wells, Peter T. Cummings, David J. Dean | |
| 10:06 AM | 160h | Close Contact Penalty Functions in Direct Space Methods and Energetic Considerations in Structure Refinement Cikui Liang | |
| Sponsor: | Computational Molecular Science and Engineering Forum | ||
| Cosponsors: | Engineering Sciences and Fundamentals | ||
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