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

• Published in: Chemical physics letters 2012-01, Vol.523, p.128-133
• Main Authors: Nakano, Tatsuya, Mochizuki, Yuji, Yamashita, Katsumi, Watanabe, Chiduru, Fukuzawa, Kaori, Segawa, Katsunori, Okiyama, Yoshio, Tsukamoto, Takayuki, Tanaka, Shigenori
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2011.12.004

[Display omitted] ► The four-body corrected fragment molecular orbital (FMO4) scheme has been implemented. ► This protocol was usable for a nonconventional fragmentation by separating main and side chains of amino acid residues. ► The HIV-1 protease complex with lopinavir was calculated at the FMO4-MP2/6-31G level. ► This job was completed in 1.4h with 1024 processors of the Earth Simulator. The four-body corrected fragment molecular orbital (FMO4) method was implemented at the second-order Møller–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.