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首页> 外文期刊>The Journal of Chemical Physics >Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation
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Free-energy analysis of the electron-density fluctuation in the quantum-mechanical/molecular-mechanical simulation combined with the theory of energy representation

机译：结合能量表示理论的量子力学/分子力学模拟中的电子密度波动的自由能分析

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摘要

The relationship is investigated for QM/MM (quantum-mechanical/molecular-mechanical) systems between the fluctuations of the electronic state of the QM subsystem and of the solvation effect due to the QM-MM interaction. The free-energy change due to the electron-density fluctuation around its average is highlighted, and is evaluated through an approximate functional formulated in terms of distribution functions of the many-body coupling (pairwise non-additive) part of the QM-MM interaction energy. A set of QM/MM simulations are conducted in MM water solvent for QM water solute in ambient and supercritical conditions and for QM glycine solute in the neutral and zwitterionic forms. The variation of the electronic distortion energy of the QM solute in the course of QM/MM simulation is then shown to be compensated by the corresponding variation of the free energy of solvation. The solvation free energy conditioned by the electronic distortion energy is further analyzed with its components. It is found that the many-body contribution is essentially equal between the free energy and the average sum of solute-solvent interaction energy.
机译：对于QM / MM（量子力学/分子机械）系统，研究了QM子系统电子状态的波动与由于QM-MM相互作用而产生的溶剂化作用之间的关系。由电子密度波动围绕其平均值引起的自由能变化被突出显示，并通过根据QM-MM相互作用的多体耦合（成对非加性）部分的分布函数公式化的近似函数进行评估能源。在MM水溶剂中对环境和超临界条件下的QM水溶质以及中性和两性离子形式的QM甘氨酸溶质进行了一组QM / MM模拟。然后证明在QM / MM模拟过程中QM溶质的电子畸变能的变化被相应的溶剂化自由能的变化所补偿。以电子畸变能为条件的溶剂化自由能及其成分进行了进一步分析。发现自由能与溶质-溶剂相互作用能的平均和之间的多体贡献基本相等。

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