| Autor: |
Donchev AG; Force Field Laboratory, Algodign, LLC, B. Sadovaya 8-1, Moscow 123379, Russia., Ozrin VD, Subbotin MV, Tarasov OV, Tarasov VI |
| Jazyk: |
angličtina |
| Zdroj: |
Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2005 May 31; Vol. 102 (22), pp. 7829-34. Date of Electronic Publication: 2005 May 23. |
| DOI: |
10.1073/pnas.0502962102 |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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