[18p-Z21-1~14] 12.6 Nanobiotechnology

[18p-Z21-12] Interaction analyses for inside regions of the SARS-CoV-2 spike proteins by using fragment molecular orbital calculations

〇Kazuki Akisawa¹, Ryo Hatada¹, Koji Okuwaki¹, Yuji Mochizuki^1,2, Yuto Komeiji³ (1.Rikkyo Univ., 2.Univ. Tokyo., 3.AIST.)

Keywords:Spike protein, Fragment molecular orbital method (FMO), Inter-Fragment Interaction Energy (IFIE)

The Spike protein of SARS-CoV-2 commits the infection to human cells. In this work, we have analyzed large-scale complexes formed between the Spike protein and multiple antibodies, based on the FMO calculations. In interaction analyses among amino acid residues, not only RBD but also surrounding areas such as central helix (CH) were of interest. As a result, we found a role of “structural pillar” by CH in conjunction with the change from closed form to open form of the spike protein. We will report these details in the presentation day.