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.
| Original language | English |
|---|---|
| Pages (from-to) | 1359-1369 |
| Number of pages | 11 |
| Journal | Journal of Computational Chemistry |
| Volume | 36 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - 2015 Jul 1 |
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Keywords
- 3D-RISM theory
- amino acid side-chain
- chignolin
- classical density functional theory
- salvation-free-energy
- water
ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
Cite this
A solvation-free-energy functional : A reference-modified density functional formulation. / Sumi, Tomonari; Mitsutake, Ayori; Maruyama, Yutaka.
In: Journal of Computational Chemistry, Vol. 36, No. 18, 01.07.2015, p. 1359-1369.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A solvation-free-energy functional
T2 - A reference-modified density functional formulation
AU - Sumi, Tomonari
AU - Mitsutake, Ayori
AU - Maruyama, Yutaka
PY - 2015/7/1
Y1 - 2015/7/1
N2 - 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.
AB - 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.
KW - 3D-RISM theory
KW - amino acid side-chain
KW - chignolin
KW - classical density functional theory
KW - salvation-free-energy
KW - water
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U2 - 10.1002/jcc.23942
DO - 10.1002/jcc.23942
M3 - Article
VL - 36
SP - 1359
EP - 1369
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 18
ER -