[17a-E302-1~11] 12.6 Nanobiotechnology

[17a-E302-1] CP-decomposition Assisted Analyses of MM-MD/FMO Simulations for Complexes of SARS-CoV-2 RBD Variants

Kazuki Akisawa¹, Shun Kitahara¹, Yusuke Tachino¹, Hideo Doi¹, Yousuke Tsujimoto¹, Ryo Hatada¹, Koji Okuwaki¹, Eiji Yamamoto², Yoshinori Hirano², Kenji Yasuoka², Shigenori Tanaka³, 〇Yuji Mochizuki^1,4 (1.Rikkyo Univ., 2.Keio Univ., 3.Kobe Univ, 4.Univ. Tokyo)

Keywords:SARS-CoV-2, Interaction analysis, CP decomposition

A series of molecular mechanics based molecular dynamics (MM-MD) were first carried out for the complexes formed between SARS-CoV-2 RBD variants and ACE2 of cell surface. Then the structure samples obtained from these trajectories were subjected to the fragment molecular orbital (FMO) calculations. The resulted huge data of residue-residue interactions were analyzed by the CP decomposition. From such analyses, it was found that electrostatic interactions are enhanced in the omicron variant relative to the wild type.