Development of the four-body corrected fragment molecular orbital (FMO4) method

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• 作者：Tatsuya Nakano^a ; ^b ; ^{nakano@nihs.go.jp} ; Yuji Mochizuki^b ; ^c ; ^{fullmoon@rikkyo.ac.jp} ; Katsumi Yamashita^d ; Chiduru Watanabe^b ; Kaori Fukuzawa^b ; ^e ; ^{kaori.fukuzawa@mizuho-ir.co.jp} ; Katsunori Segawa^a ; Yoshio Okiyama^b ; Takayuki Tsukamoto^b ; ^e ; Shigenori Tanaka^f ; ^{tanaka2@kobe-u.ac.jp}
• 刊名：Chemical Physics Letters
• 出版年：2012
• 出版时间：27 January 2012
• 年：2012
• 卷：523
• 期：Complete
• 页码：128-133
• 全文大小：473 K

文摘

The four-body corrected fragment molecular orbital (FMO4) method was implemented at the second-order M?ller-Plesset perturbation (MP2) level. A series of accuracy tests relative to the previous two-body and three-body treatments were performed. As expected, FMO4 provided better accuracy in total energies in comparison with the reference values by regular MO calculations. A nonconventional fragmentation by separating main and side chains in amino acid residues was examined for Ala-pentamer and Chignolin, where the four-body corrections were shown to be substantial. A large complex of HIV-1 protease (total 198 residues) with lopinavir was calculated as well. Furthermore, this new FMO scheme was successfully applied to adamantane-shaped clusters with three-dimensional bonding framework.