… In this sense, the Solvation Thermodynamics (ST) may offer … by 3D-RISM, for instance), with
the properties of the molecule as … the SGE’s from 3D-RISM with KH closure, is compared with …

… 3D-RISM/KH theory describes the solvation structure in terms of the spatial density
distribution of water molecules around a solute. Here we provide a brief outline of this …

… Although the 3D solvation structure calculated by 3DRISM or molecular simulation is much
more … cost and long computational time are required to obtain accurate solvation structure. …

… of solvation free energy with respect to the atomic coordinates of the solute molecule based
on the 3D-RISM theory… The 3D-RISM/KH equations were solved on a grid of 256 3 points in a …

… Thermodynamic properties such as the partial molar volume and the solvation free energy
… functions (3D-DF) of each site of a solvent molecule, g(r). In this work, we use the KH closure …

… Our findings justify the use of the 3D-RISM-KH based solvation energy descriptors as apparent
PAMPA permeability predictors, as a proof of concept. The larger deviation in logP e-pH7.…

… to first establish a 3D-RISM-KH-based computational protocol to describe the liquid state
of DED. This theoretical framework is then validated against traditional molecular dynamics (MD…

… coupled with 3DRISM theory and application to polypeptides. Chapter 5 is devoted to general
conclusions. … -KH calculation. 𝑢 (𝒓) is an interaction potential function between a solute …

… The 3D hydration structure of the unliganded streptavidin and the streptavidin−biotin … the
3D-RISM-KH molecular theory of solvation shows there is one immobilized water molecule at …

… at a finite concentration, the 3D-RISM–KH molecular theory of solvation properly accounts
for … -polar features of solvation, such as hydrogen bonding, structural solvent molecules, salt …