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

[23p-E104-2] Tensor decomposition based analyses on interaction energies among residues of the spike protein

Koji Okuwaki¹, Kazuki Akisawa¹, Ryo Hatada¹, 〇Yuji Mochizuki^1,2, Kaori Fukuzawa³, Yuto Komeiji⁴, Shigenori Tanaka⁵ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.Hoshi Univ., 4.AIST, 5.Kobe Univ.)

Keywords:Fragment molecular orbital method (FMO), SARS-CoV-2, Tensor Decomposition

We have performed a series of interaction analyses on the SARS-CoV-2 spike protein by large-scale FMO calculations by using the Fugaku supercomputer. In this presentation, we show tensor decomposition based analyses on a huge dataset of residue - residue interaction energies among the three chains of this protein. The derived results were rather concise, illuminating the key residues of structure stabilization. This work has been published in Appl. Phys. Express and selected as a spotlight paper (15 (2021) 017001).