Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory

Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-No, Haruyuki Nakano

研究成果: Contribution to journalArticle査読

7 被引用数 (Scopus)

抄録

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 1D- and 3D-RISM through the effect of these corrections.

本文言語英語
ページ(範囲)3770-3781
ページ数12
ジャーナルJournal of Chemical Information and Modeling
59
9
DOI
出版ステータス出版済み - 9 23 2019

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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