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ID 57461
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Sumi, Tomonari Department of Chemistry, Faculty of Science, Okayama University, ORCID Kakenhi
Mitsutake, Ayori Department of Physics, Keio University,
Maruyama, Yutaka Department of Physics, Keio University,
Abstract
The three-dimensional reference interaction site model (3D-RISM) theory, which is one of the most applicable integral equation theories for molecular liquids, overestimates the absolute values of solvation-free-energy (SFE) for large solute molecules in water. To improve the free-energy density functional for the SFE of solute molecules, we propose a reference-modified density functional theory (RMDFT) that is a general theoretical approach to construct the free-energy density functional systematically. In the RMDFT formulation, hard-sphere (HS) fluids are introduced as the reference system instead of an ideal polyatomic molecular gas, which has been regarded as the appropriate reference system of the interaction-site-model density functional theory for polyatomic molecular fluids. We show that using RMDFT with a reference HS system can significantly improve the absolute values of the SFE for a set of neutral amino acid side-chain analogues as well as for 504 small organic molecules.
Keywords
salvation-free-energy
classical density functional theory
3D-RISM theory
water
amino acid side-chain
chignolin
Published Date
2015-05-31
Publication Title
Journal of Computational Chemistry
Volume
volume36
Issue
issue18
Start Page
1359
End Page
1369
ISSN
01928651
NCID
AA00257341
Content Type
Journal Article
language
英語
OAI-PMH Set
岡山大学
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Related Url
isVersionOf https://doi.org/10.1002/jcc.23942
Funder Name
Ministry of Education, Culture, Sports, Science and Technology