A quantum mechanical polarizable force field for biomolecular interactions

A. G. Donchev; V. D. Ozrin; M. V. Subbotin; O. V. Tarasov; V. I. Tarasov

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A quantum mechanical polarizable force field for biomolecular interactions

机译：生物分子相互作用的量子力学极化力场

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摘要

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.

机译：我们介绍了仅适用于MP2 / aTZ（-hp）水平的QM数据的量子机械极化力场（QMPFF）。原子电荷密度是通过点电荷核和浮动的指数形电子云建模的。相互作用能的功能形式通过包括静电，交换，感应和分散项而与量子力学相平行。根据高质量QM数据计算出的每个术语与对应项的单独拟合，可确保QMPFF参数在不同分子环境中的高度可传递性，以及对气相和液相中各种实验数据的精确拟合。 QMPFF比从头开始的QM效率要高得多，它已针对生物分子系统的精确模拟和药物设计进行了优化。

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来源
《Proceedings of the National Academy of Sciences of the United States of America》 |2005年第22期|p.7829-7834|共6页
作者
A. G. Donchev; V. D. Ozrin; M. V. Subbotin; O. V. Tarasov; V. I. Tarasov;
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作者单位

Force Field Laboratory, Algodign, LLC, B. Sadovaya 8-1, Moscow 123379, Russia;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种 eng
中图分类自然科学总论;
关键词
drug design; quantum mechanics;

机译：药物设计;量子力学;

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专利

1. Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon [J] . Donchev AG, Galkin NG, Pereyaslavets LB, The Journal of Chemical Physics . 2006,第24期

机译：量子机械极化力场（QMPFF3）：芳烃碳分散相互作用的细化和验证
2. Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon [J] . A.G.Donchev, N.G.Galkin, L.B.Pereyaslavets The Journal of Chemical Physics . 2006,第24期

机译：量子机械极化力场（QMPFF3）：芳烃碳分散相互作用的细化和验证
3. Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon [J] . Donchev AG, Galkin NG, Pereyaslavets LB, The Journal of Chemical Physics . 2006,第24期

机译：量子机械极化力场（QMPFF3）：芳烃碳分散相互作用的细化和验证
4. Unraveling Interactions in Large Complex Systems Using Quantum Chemistry Interpretative Techniques and New Generation Polarizable Force Fields [C] . R. Chaudret, B. de Courcy, A. Marjolin, International Conference of Computational Methods in Sciences and Engineering . 2014

机译：使用量子化学解释技术和新一代可极化力场的大型复杂系统中的解开相互作用
5. The weak field approximation and the strong field approximation for a quantum mechanical two -state system with an applied time-dependent force. [D] . Ropiak, Cynthia Ann. 1999

机译：具有时间相关力的量子力学两态系统的弱场近似和强场近似。
6. A quantum mechanical polarizable force field for biomolecular interactions [O] . A. G. Donchev, V. D. Ozrin, M. V. Subbotin, 2005

机译：生物分子相互作用的量子力学极化力场
7. A quantum mechanical polarizable force field for biomolecular interactions [O] . Donchev, A. G., Ozrin, V. D., Subbotin, M. V., 2005

机译：生物分子相互作用的量子力学极化力场

A quantum mechanical polarizable force field for biomolecular interactions

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