Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids

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Abstract

Recent developments and applications in theoretical methods focusing on drug design and particularly on the solvent effect in molecular recognition based on the three-dimensional reference interaction site model (3D-RISM) theory are reviewed. Molecular recognition, a fundamental molecular process in living systems, is known to be the functional mechanism of most drugs. Solvents play an essential role in molecular recognition processes as well as in ligand-protein interactions. The 3D-RISM theory is derived from the fundamental statistical mechanics theory, which reproduces all solvation thermodynamics naturally and has some advantages over conventional solvation methods, such as molecular simulation and the continuum model. Here, we review the basics of the 3D-RISM theory and methods of molecular recognition in its applications toward drug design.

Original languageEnglish
Pages (from-to)2646-2656
Number of pages11
JournalJournal of Chemical Information and Modeling
Volume57
Issue number11
DOIs
Publication statusPublished - Nov 27 2017

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All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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