ID | 57461 |
FullText URL | |
Author |
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,
|
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 |
English
|
OAI-PMH Set |
岡山大学
|
File Version | author
|
PubMed ID | |
DOI | |
Web of Science KeyUT | |
Related Url | isVersionOf https://doi.org/10.1002/jcc.23942
|
Funder Name |
Ministry of Education, Culture, Sports, Science and Technology
|