| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383480 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠The four-body corrected fragment molecular orbital (FMO4) scheme has been implemented. ⺠This protocol was usable for a nonconventional fragmentation by separating main and side chains of amino acid residues. ⺠The HIV-1 protease complex with lopinavir was calculated at the FMO4-MP2/6-31G level. ⺠This job was completed in 1.4 h with 1024 processors of the Earth Simulator.
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Authors
Tatsuya Nakano, Yuji Mochizuki, Katsumi Yamashita, Chiduru Watanabe, Kaori Fukuzawa, Katsunori Segawa, Yoshio Okiyama, Takayuki Tsukamoto, Shigenori Tanaka,