[22p-A106-1~15] 12.6 Nanobiotechnology

[22p-A106-7] Analysis of the complex of influenza virus HA and Fab antibodies using MD-FMO linked calculation. #2

〇Shun Kitahara¹, Kazuki Akisawa¹, Koji Okuwaki¹, Hideo Doi¹, Eiji Yamamoto², Yoshinori Hirano², Kenji Yasuoka², Yoshiharu Mori³, Shigenori Tanaka³, Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.Keio Univ., 3.Kobe Univ., 4.Univ. Tokyo)

Keywords:Avian influenza viruses, MD-FMO linked calculation, CP decomposition

We have been analyzing the complex of influenza HA and Fab antibody (PDB-ID=1EO8) using MD-FMO linked calculation. We presented comparisons between static and dynamic IFIEs between HA and Fab at this spring's meeting. Then, we performed SVD and CP decomposition analyses for the 3-dimensional data (combinations of HA residue, Fab residue, and timestep). Several charged residues were identified as leading contributors in eigenvectors of CP decomposition. In particular, the pair of Asp63 (HA) and Arg94 (Fab) was found to be crucial. In addition, considerable variations in contribution were observed for residues affected by the water hydration in the series of SVD analyses.