[22p-P08-1~10] 12.6 Nanobiotechnology

[22p-P08-8] FMO calculation-based interaction analyses for complexes between RBD variant and ACE2

〇Kazuki Akisawa¹, Ryo Hatada¹, Koji Okuwaki¹, Shun Kitahara¹, Yusuke Tachino¹, Yuji Mochizuki^1,2, Yuto Komeiji³, Shigenori Tanaka⁴ (1.Rikkyo Univ., 2.Univ. Tokyo, 3.AIST, 4.Kobe Univ.)

Keywords:SARS-CoV-2, Variant, Fragment molecular orbital calculation

The COVID-19 pandemic caused by SARS-CoV-2 has still continued. Appearances of variants with higher infection ability make the situation of pandemic longer and harder. In the present study, we have performed detailed interaction analyses for the complexes formed between receptor binding domain (RBD) with mutations and angiotensin converting enzayme 2 (ACE2), based on the fragment molecular orbital (FMO) calculations. For example, it was found that the N501Y mutation of the alpha variant (B.1.1.7) provides increments of stabilizations for residue pairs of RBD - ACE2 interfacial region. In the poster presentation, the analyzed results of other variants will be shown as well.