Fragment molecular orbital calculations on large scale systems containing heavy metal atom

被引：44

作者：

Ishikawa, Takeshi

Mochizuki, Yuji

Nakano, Tatsuya

Amari, Shinji

Mori, Hirotoshi

Honda, Hiroaki

Fujita, Takatoshi

Tokiwa, Hiroaki

Tanaka, Shigenori

Komeiji, Yuto

Fukuzawa, Kaori

Tanaka, Kiyoshi

Miyoshi, Eisaku

机构：

[1] Rikkyo Univ, Dept Chem, Fac Sci, Toshima Ku, Tokyo 1718501, Japan

[2] Japan Sci & Technol Agcy, CREST Project, Kawaguchi, Saitama 3320012, Japan

[3] Univ Tokyo, AdvanceSoft, Ctr Collaborat Res, Meguro Ku, Tokyo 1538904, Japan

[4] Univ Tokyo, Inst Ind Sci, Meguro Ku, Tokyo 1538904, Japan

[5] Natl Inst Hlth Sci, Div Saferty Informat Drug Food & Chem, Setagaya Ku, Tokyo 1588501, Japan

[6] Kyushu Univ, Grad Sch Engn Sci, Kasuga, Fukuoka 8168580, Japan

[7] Kobe Univ, Grad Sch Sci & Technol, Nada Ku, Kobe, Hyogo 6578501, Japan

[8] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058568, Japan

[9] Mizuho Informat & Res Inst Inc, Chiyoda Ku, Tokyo 1018443, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 427卷 / 1-3期

基金：

日本科学技术振兴机构;

关键词：

D O I：

10.1016/j.cplett.2006.06.103

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are incorporated by the use of MCP. This FMO/MCP method was applied to the divalent mercury ion hydrated, with 256 water molecules at the second-order Moller-Plesset (MP2) perturbation level. The complex between cisplatin and DNA was also calculated with MP2, where about a thousand of water molecules and dozens of sodium ions were employed for the explicit treatment of hydration. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：159 / 165

页数：7

共 36 条

[1] VISCANA: Visualized cluster analysis of protein-ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening [J].