TY - JOUR
T1 - Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids
AU - Yoshida, Norio
N1 - Funding Information:
*E-mail: noriwo@chem.kyushu-univ.jp. ORCID Norio Yoshida: 0000-0002-2023-7254 Funding This work was supported by Grants-in-Aid (JP16H00842, JP16K05519) from MEXT, Japan. Notes The author declares no competing financial interest.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/11/27
Y1 - 2017/11/27
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jcim.7b00389
DO - 10.1021/acs.jcim.7b00389
M3 - Review article
C2 - 28991467
AN - SCOPUS:85035310746
SN - 1549-9596
VL - 57
SP - 2646
EP - 2656
JO - Journal of Chemical Documentation
JF - Journal of Chemical Documentation
IS - 11
ER -