Giovannini Tommaso, Lafiosca Piero, Cappelli Chiara
Scuola Normale Superiore , Piazza dei Cavalieri 7, 56126 Pisa, Italy.
J Chem Theory Comput. 2017 Oct 10;13(10):4854-4870. doi: 10.1021/acs.jctc.7b00776. Epub 2017 Sep 29.
A methodology to account for nonelectrostatic interactions in Quantum Mechanical (QM)/Molecular Mechanics (MM) approaches is developed. Formulations for Pauli repulsion and dispersion energy, explicitly depending on the QM density, are derived. Such expressions are based on the definition of an auxiliary density on the MM portion and the Tkatchenko-Scheffler (TS) approach, respectively. The developed method is general enough to be applied to any QM/MM method and partition, provided an accurate tuning of a small number of parameters is obtained. The coupling of the method with both nonpolarizable and fully polarizable QM/fluctuating charge (FQ) approaches is reported and applied. A suitable parametrization for the aqueous solution, so that its most representative features are well reproduced, is outlined. Then, the obtained parametrization and method are applied to calculate the nonelectrostatic (repulsion and dispersion) interaction energy of nicotine in aqueous solution.
开发了一种在量子力学（QM）/分子力学（MM）方法中考虑非静电相互作用的方法。推导了明确依赖于量子力学密度的泡利排斥和色散能的公式。此类表达式分别基于MM部分上辅助密度的定义和特卡琴科 - 谢弗勒（TS）方法。所开发的方法具有足够的通用性，可应用于任何QM/MM方法和划分，前提是对少数参数进行精确调整。报告并应用了该方法与非极化和完全极化的QM/波动电荷（FQ）方法的耦合。概述了一种适用于水溶液的参数化方法，以便能很好地再现其最具代表性的特征。然后，将获得的参数化方法和该方法应用于计算尼古丁在水溶液中的非静电（排斥和色散）相互作用能。
