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ID 57461
フルテキストURL
著者
Sumi, Tomonari Department of Chemistry, Faculty of Science, Okayama University, ORCID Kaken ID publons researchmap
Mitsutake, Ayori Department of Physics, Keio University,
Maruyama, Yutaka Department of Physics, Keio University,
抄録
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.
キーワード
salvation-free-energy
classical density functional theory
3D-RISM theory
water
amino acid side-chain
chignolin
発行日
2015-05-31
出版物タイトル
Journal of Computational Chemistry
36巻
18号
開始ページ
1359
終了ページ
1369
ISSN
01928651
NCID
AA00257341
資料タイプ
学術雑誌論文
言語
English
OAI-PMH Set
岡山大学
論文のバージョン
author
PubMed ID
DOI
Web of Science KeyUT
関連URL
isVersionOf https://doi.org/10.1002/jcc.23942
助成機関名
文部科学省