Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory
Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory
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DOI：
10.1021/acs.jcim.9b00330
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发表时间：
2019-09-01
影响因子：
5.6
通讯作者：
Nakano, Haruyuki
中科院分区：
文献类型：
--
作者：
Tanimoto, Shoichi;Yoshida, Norio;Nakano, Haruyuki
研究了分子取向相关性对一维和三维参考相互作用位点模型（1D和3D-RISM）溶剂化自由能的影响。排斥桥校正（RBC）和分波（PW）扩展是代表性的方法占的取向相关性部分缺乏原始的1D和3D-RISM。一组有机小分子的一维和三维RISM的SFE与模拟结果进行了比较。因此，基于RBC和PW的SFE表达式提供比未校正的HNC或KH SFE表达式更准确的结果，这表明考虑分子取向依赖性显著有助于SFE的改善。超临界流体成分分析表明，非极性成分对校正起主要作用。RISM SFE中的溶质位点的数量上的误差的依赖性进行检查。此外，我们讨论了ID和3D-RISM之间的差异，通过这些校正的效果。
The effect of molecular orientational correlations on the solvation free energy (SFE) of one-dimensional and three-dimensional reference interaction site models (1D- and 3D-RISM) is investigated. The repulsive bridge correction (RBC) and the partial wave (PW) expansion are representative approaches for accounting for the orientational correlation partially lacking in original 1D- and 3D-RISM. The SFEs of 1D- and 3D-RISM for a set of small organic molecules are compared with the simulation results. Accordingly, the SFE expressions, based on RBC and PW, provide more accurate results than those of the uncorrected HNC or KH SFE expressions, which indicates that accounting for molecular orientational dependencies significantly contributes to the improvement of the SFE. The SFE component analysis indicates that the nonpolar component mainly contributes to the correction. The dependence of the error in the RISM SFE on the number of solute sites is examined. In addition, we discuss the differences between ID- and 3D-RISM through the effect of these corrections.