A quantum mechanical polarizable force field for biomolecular interactions
A quantum mechanical polarizable force field for biomolecular interactions
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DOI：
10.1073/pnas.0502962102
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发表时间：
2005-05-31
影响因子：
11.1
通讯作者：
Tarasov, VI
中科院分区：
文献类型：
--
作者：
Donchev, AG;Ozrin, VD;Tarasov, VI
我们引入了一个量子力学极化力场（QMPFF），它只适用于MP2/aTZ（-hp）水平的QM数据。原子电荷密度由点电荷核和浮动的指数型电子云来模拟。相互作用能的函数形式与量子力学相似，包括静电、交换、感应和色散项。将每一项与高质量QM数据计算的对应项单独拟合，确保了QMPFF参数在不同分子环境中的高可转移性，以及气相和液相中广泛的实验数据的准确拟合。QMPFF算法比从头算QM算法效率高得多，可用于生物分子系统的精确模拟和药物设计。
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.