| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5386406 | Chemical Physics Letters | 2010 | 7 Pages |
Abstract
A complex consisting of hemagglutinin (HA) trimer and two Fab-fragments (Protein Data Bank-id: 1KEN) was calculated at the FMO-MP3/6-31G level on the Earth Simulator (ES2) as a massively parallel-vector computer. The numbers of total atoms, residues and basis functions were as many as 36Â 160, 2351 and 20Â 1276, respectively, and this large-scale job was completed only in 5.8Â h with 1024 processors. Analyses of inter-fragment interaction energy (IFIE) revealed asymmetric interactions among monomeric HA domains and the significance of electron correlation effects. A complex formed between neuraminidase (NA) and oseltamivir was calculated as well.
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Authors
Yuji Mochizuki, Katsumi Yamashita, Kaori Fukuzawa, Kazutomo Takematsu, Hirofumi Watanabe, Naoki Taguchi, Yoshio Okiyama, Misako Tsuboi, Tatsuya Nakano, Shigenori Tanaka,