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Article

Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations.

Journal of molecular graphics & modelling - 1 Sept 2011

Yoshioka Akio, Fukuzawa Kaori, Mochizuki Yuji, Yamashita Katsumi, Nakano Tatsuya, Okiyama Yoshio, Nobusawa Eri, Nakajima Katsuhisa, Tanaka Shigenori

Abstract excerpt

Ab initio electronic-state calculations for influenza virus hemagglutinin (HA) trimer complexed with Fab antibody were performed on the basis of the fragment molecular orbital (FMO) method at the second and third-order Møller-Plesset (MP2 and MP3) perturbation levels. For the protein complex containing 2351 residues and 36,160 atoms, the inter-fragment interaction energies (IFIEs) were evaluated to illustrate the...

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PMID: 21798776
DOI: 10.1016/j.jmgm.2011.06.011

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