Force field modeling of conformational energies: Importance of multipole moments and intramolecular polarization |
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| Authors: | Thomas D. Rasmussen Pengyu Ren Jay W. Ponder Frank Jensen |
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| Affiliation: | 1. Department of Physics and Chemistry, University of Southern Denmark, DK‐5230 Odense, Denmark;2. Department of Biomedical Engineering, University of Texas at Austin, 1 University Station, C0800, ENS 618, 2501 Speedway, Austin, Texas 78712‐0238, USA;3. Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, St. Louis, Missouri 63110, USA;4. Department of Physics and Chemistry, University of Southern Denmark, DK‐5230 Odense, DenmarkDepartment of Physics and Chemistry, University of Southern Denmark, DK‐5230 Odense, Denmark |
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| Abstract: | The ability of force fields to reproduce relative conformational energies for seven molecules is probed. The correlation against LMP2/cc‐pVTZ results for standard force field employing fixed partial charges deteriorates as the molecules become more polar. Inclusion of multipole moments and intramolecular polarization can improve the correlation, and both contributions are of similar importance. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | force field polarization conformations |
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