Author/Authors :
Mochizuki، نويسنده , , Yuji and Yamashita، نويسنده , , Katsumi and Fukuzawa، نويسنده , , Kaori and Takematsu، نويسنده , , Kazutomo and Watanabe، نويسنده , , Hirofumi and Taguchi، نويسنده , , Naoki and Okiyama، نويسنده , , Yoshio and Tsuboi، نويسنده , , Misako and Nakano، نويسنده , , Tatsuya and Tanaka، نويسنده , , Shigenori، نويسنده ,
Abstract :
Two proteins on the influenza virus surface have been well known. One is hemagglutinin (HA) associated with the infection to cells. The fragment molecular orbital (FMO) calculations were performed on a complex consisting of HA trimer and two Fab-fragments at the third-order Møller–Plesset perturbation (MP3) level. The numbers of residues and 6-31G basis functions were 2351 and 201276, and thus a massively parallel–vector computer was utilized to accelerate the processing. This FMO-MP3 job was completed in 5.8 h with 1024 processors. Another protein is neuraminidase (NA) involved in the escape from infected cells. The FMO-MP3 calculation was also applied to analyze the interactions between oseltamivir and surrounding residues in pharmacophore.
