[23p-E104-1~16] 12.6 Nanobiotechnology

[23p-E104-3] Analyses on the complex of influenza virus HA and Fab antibody using MD-FMO combinative calculations

〇Shun Kitahara¹, Kazuki Akisawa¹, Koji Okuwaki¹, Eiji Yamamoto², Yoshinori Hirano², Kenji Yasuoka², Yuji Mochizuki^1,3 (1.Rikkyo Univ., 2.Keio Univ., 3.Univ. Tokyo)

Keywords:Avian influenza viruses, MD-FMO linked calculation, Interaction analysis

There has been a potential risk of a pandemic caused by avian influenza viruses, and thus detailed understanding of the interactions between surface hemagglutinin (HA) (which involves infections) and antibodies is important. Previous studies using fragment molecular orbital (FMO) calculations performed interaction analyses on a complex of HA and Fab antibody (PDB-ID=1EO8), but structural fluctuations were not taken into account. In this study, we applied the MD-FMO combinative approach to 1EO8, in which molecular dynamics (MD) simulations are used to generate a series of structure samples to which FMO calculations are applied. As a result, the importance of structural fluctuations was confirmed in changes in the residue-residue interaction energies. Additionally, the importance of hydrogen bonding at the boundary was illuminated.