The 83rd JSAP Autumn Meeting 2022

Presentation information

Oral presentation

12 Organic Molecules and Bioelectronics » 12.6 Nanobiotechnology

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

Thu. Sep 22, 2022 1:00 PM - 5:45 PM A106 (A106)

Koji Sumitomo(Univ. of Hyogo), Hitoshi Asakawa(Kanazawa Univ.), Takeo Miyake(Waseda Univ.)

3:00 PM - 3:15 PM

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

Shun Kitahara1, Kazuki Akisawa1, Koji Okuwaki1, Hideo Doi1, Eiji Yamamoto2, Yoshinori Hirano2, Kenji Yasuoka2, Yoshiharu Mori3, Shigenori Tanaka3, Yuji Mochizuki1,4 (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.