A Quantum Mechanical Polarizable Force Field for Biomolecular Interactions
We introduce a quantum mechanical polarizable force field (QMPFF) fitted solely to QM data at the MP2/aTZ(-hp) level. Atomic charge density is modeled by point-charge nuclei and floating exponentially shaped electron clouds. The functional form of interaction energy parallels quantum mechanics by in...
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| Veröffentlicht in: | Proceedings of the National Academy of Sciences - PNAS 2005-05, Vol.102 (22), p.7829-7834 |
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| container_end_page | 7834 |
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| container_title | Proceedings of the National Academy of Sciences - PNAS |
| container_volume | 102 |
| creator | Donchev, A. G. Ozrin, V. D. Subbotin, M. V. Tarasov, O. V. Tarasov, V. I. Levitt, Michael |
| description | We introduce a quantum mechanical polarizable force field (QMPFF) fitted solely to QM data at the MP2/aTZ(-hp) level. Atomic charge density is modeled by point-charge nuclei and floating exponentially shaped electron clouds. The functional form of interaction energy parallels quantum mechanics by including electrostatic, exchange, induction, and dispersion terms. Separate fitting of each term to the counterpart calculated from high-quality QM data ensures high transferability of QMPFF parameters to different molecular environments, as well as accurate fit to a broad range of experimental data in both gas and liquid phases. QMPFF, which is much more efficient than ab initio QM, is optimized for the accurate simulation of biomolecular systems and the design of drugs. |
| doi_str_mv | 10.1073/pnas.0502962102 |
| format | Article |
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Separate fitting of each term to the counterpart calculated from high-quality QM data ensures high transferability of QMPFF parameters to different molecular environments, as well as accurate fit to a broad range of experimental data in both gas and liquid phases. QMPFF, which is much more efficient than ab initio QM, is optimized for the accurate simulation of biomolecular systems and the design of drugs.</description><subject>Atomic interactions</subject><subject>Atoms</subject><subject>Biological Sciences</subject><subject>Dimers</subject><subject>Electron clouds</subject><subject>Energy</subject><subject>Force field</subject><subject>Hydrogen</subject><subject>Mechanics</subject><subject>Methane</subject><subject>Molecular biology</subject><subject>Molecular interactions</subject><subject>Molecules</subject><subject>Quantum field theory</subject><issn>0027-8424</issn><issn>1091-6490</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2005</creationdate><recordtype>article</recordtype><recordid>eNp90c1vFCEYBnBiNHatnr0YnXgwXqblc4CLSW2s1tSoiZ7JO8DY2TDDFhij_vWy2U1XPcgBDvx4wpsHoccEnxAs2elmhnyCBaa6owTTO2hFsCZtxzW-i1YYU9kqTvkRepDzGmOshcL30RERmhAp2Aq9P2s-LzCXZWo-eHsN82ghNJ9igDT-gj745iImW_fRB9cMMTWvxzjF4O1SSXM5F5_AljHO-SG6N0DI_tH-PEZfL958OX_XXn18e3l-dtVa0dHSUqJVx51yWlHLnBgcA-LtoNzQ9T3HmlHeM-gAtPSWeyGVE2BhAEcxq-sYvdrlbpZ-8s76uSQIZpPGCdJPE2E0f9_M47X5Fr8bQjhlStaAF_uAFG8Wn4uZxmx9CDD7uGTTSaWJ6ESFz_-B67ikuQ5nKCZUS65oRac7ZFPMOfnh9icEm21JZluSOZRUXzz9c4CD37dSwcs92L48xFFDqZGKajMsIRT_o1T67P-0iic7sc4lplvCmBSd1Ow3XuGwFw</recordid><startdate>20050531</startdate><enddate>20050531</enddate><creator>Donchev, A. 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| ispartof | Proceedings of the National Academy of Sciences - PNAS, 2005-05, Vol.102 (22), p.7829-7834 |
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| language | eng |
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| source | JSTOR Archive Collection A-Z Listing; PubMed Central; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | Atomic interactions Atoms Biological Sciences Dimers Electron clouds Energy Force field Hydrogen Mechanics Methane Molecular biology Molecular interactions Molecules Quantum field theory |
| title | A Quantum Mechanical Polarizable Force Field for Biomolecular Interactions |
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