… 3D-RISM-KH and investigate the effect of the choice of the water model for both methods. Our
results show that 3D-RISM-KH … The combined use of MD and 3D-RISM-KH emerges as an …

… The objectives of this manuscript are (i) to use the 3D-RISM-KH molecular solvation theory
calculated uncorrected solvation parameter, the excess chemical potential in solvent, as …

… In this article, we have shown that paramount to the success of the 3D-RISM-KH theory in
predicting n-octanol solvation free energies is the choice of force field parameters. The optimal …

… of the 3D-RISM-KH theory for prediction of the solvation free … capability of the 3D-RISM-KH
theory for calculation of the … of the 3D-RISM-KH theory to predict the solvation free energy …

… and Hirata (3D-RISM-KH) molecular theory of solvation 17,18 developed in our group. The
… –mechanical 3D-RISM-KH theory of solvation has been employed to study the solvation …

… Since the inception of this theory, it has progressed into the … The applications of this theory
are no longer bound to solvation … on the theoretical engine of 3D-RISM-KH followed by …

… -based 3D-RISM molecular solvation theory with the Kovalenko-Hirata (KH) closure to …
-water partition coefficients for a large set of organic molecules. The first two members of the …

… on the molecular solvation theory for predicting blood–brain barrier permeability coefficients
of molecules of diverse structures using a minimum set of descriptors derived from solvation …

… liquid DMSO as solvent for 3D-RISM-KH molecular solvation theory simulations. The rigid
united … provide adequate accuracy for DMSO solvation in the 3D-RISM calculations. However, …

… and a few water molecules. As distinct, the 3D-RISM-KH molecular theory of solvation readily
accounts for all such and other molecular solvation effects and yields both the structure as …