Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy

Ekaterina L. Ratkova, David S. Palmer, Maxim V. Fedorov

Research output: Contribution to journalLiterature review

94 Citations (Scopus)
194 Downloads (Pure)


The integral equation theory (IET) of molecular liquids has been an active area of academic research in theoretical and computational physical chemistry for over 40 years because it provides a consistent theoretical framework to describe the structural and thermodynamic properties of liquid-phase solutions. The theory can describe pure and mixed solvent systems (including anisotropic and nonequilibrium systems) and has already been used for theoretical studies of a vast range of problems in chemical physics / physical chemistry, molecular biology, colloids, soft matter, and electrochemistry. A consider- able advantage of IET is that it can be used to study speci fi c solute − solvent interactions, unlike continuum solvent models, but yet it requires considerably less computational expense than explicit solvent simulations.
Original languageEnglish
Pages (from-to)6312–6356
Number of pages45
JournalChemical Reviews
Issue number13
Early online date15 Jun 2015
Publication statusPublished - 2015



  • solvation
  • integral equation theory of molecular liquids
  • hydration free energy
  • thermodynamics
  • solvation free energy
  • solubility
  • protein-ligand binding
  • reference interaction site model
  • RISM
  • 3D RISM
  • molecular density functional theory
  • physical chemistry
  • pharmacokinetics
  • environment
  • Henry's law constant

Cite this