## 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.

本文言語 | English |
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ページ（範囲） | 1359-1369 |

ページ数 | 11 |

ジャーナル | Journal of Computational Chemistry |

巻 | 36 |

号 | 18 |

DOI | |

出版ステータス | Published - 2015 7 1 |

## ASJC Scopus subject areas

- 化学 (全般)
- 計算数学