TY - JOUR
T1 - Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory
AU - Tanimoto, Shoichi
AU - Yoshida, Norio
AU - Yamaguchi, Tsuyoshi
AU - Ten-No, Seiichiro L.
AU - Nakano, Haruyuki
N1 - Funding Information:
This work was supported by Grants-in-Aid (16H00842, 16K05519, 18K05036, and 19H02677) from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan. N.Y. also acknowledges support from the Toyota RIKEN Scholar Program at the Toyota Physical and Chemical Research Institute. S.L.T. acknowledges the financial support of the MEXT as Priority Issue on Post-K computer (Development of new fundamental technologies for high-efficiency energy creation, conversion and/or storage, and use) and JSPS Grants-in-Aid for Scientific Research (A) (Grant No. JP18H03900).
Publisher Copyright:
Copyright © 2019 American Chemical Society.
PY - 2019/9/23
Y1 - 2019/9/23
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jcim.9b00330
DO - 10.1021/acs.jcim.9b00330
M3 - Article
C2 - 31408604
AN - SCOPUS:85072516785
SN - 1549-9596
VL - 59
SP - 3770
EP - 3781
JO - Journal of Chemical Documentation
JF - Journal of Chemical Documentation
IS - 9
ER -