… Multiscale methods framework yields dramatically improved accuracy, efficiency, and
applicability by coupling models and methods on … We employ molecular theory of solvation which …

… ) molecular theory of solvation is promising as an essential part of multiscale methodology
for … solvation free energy to construct integral equations for 3-D spatial correlation functions of …

… infinite number of molecules, and statistical mechanics theory is … , the solvation theory of
molecular liquids and its multiscale … and molecular mechanics that make the methods applicable …

… the 3D molecular theory of solvation and the multiscale method that couples the 3D-RISM-KH
theory treating the solvent with molecular … in the Amber molecular dynamics package. We …

… 3D-RISM-KH molecular solvation theory based on statistical mechanics has been an engine
of the multiscale methods framework, which also includes molecular simulation techniques. …

… Integral equation theory of molecular liquids based on statistical mechanics is quite
promising as an essential part of multiscale methodology for chemical and biomolecular …

… -RISM-KH molecular theory of solvation (3D reference interaction … of multiscale methodology
for chemical and biomolecular nanosystems in solution. 3DRISM-KH explains the molecular …

… a multiscale procedure for predicting the solvation free energies of a large set of small
molecules in … , we find that the theoretical results are sensitive to selection of quantum-mechanical …

… molecular theory of solvation, aka three-dimensional reference interaction site model with the
Kovalenko–Hirata closure (3D-RISM-KH). The solvation … between by using solvation force-…

… multi-scale methods and applications following two broad cross-linked lines of enquiry (cross-linked
through the common methods … (Molecular DFT – MDFT) theory of solvation coupled …