論文

査読有り
2021年9月

Fragment molecular orbital based interaction analyses on complexes between SARS-CoV-2 RBD variants and ACE2

JAPANESE JOURNAL OF APPLIED PHYSICS
  • Kazuki Akisawa
  • ,
  • Ryo Hatada
  • ,
  • Koji Okuwaki
  • ,
  • Shun Kitahara
  • ,
  • YusukeF Tachino
  • ,
  • Yuji Mochizuki
  • ,
  • Yuto Komeiji
  • ,
  • Shigenori Tanaka

60
9
開始ページ
090901
終了ページ
090901
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.35848/1347-4065/ac1857
出版者・発行元
IOP Publishing Ltd

The SARS-CoV-2 virus initiates infection of human cells by recognizing the human angiotensin-converting enzyme 2 (ACE2) with the receptor binding domain (RBD) of the viral spike protein. Thus, the variant of concern (VOC) with mutations on RBD is of special interest. Here, we present a series of interaction analyses for the RBD-ACE2 complex of the wild-type (PDB ID: 6M0J) and those of B.1.1.7 (alpha), B.1.351 (beta) and P.1 (gamma) VOCs, based on the fragment molecular orbital (FMO) calculations. The results revealed that the RBD variants have a higher affinity for ACE2 than the wild type does.

リンク情報
DOI
https://doi.org/10.35848/1347-4065/ac1857
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000684700300001&DestApp=WOS_CPL
ID情報
  • DOI : 10.35848/1347-4065/ac1857
  • ISSN : 0021-4922
  • eISSN : 1347-4065
  • ORCIDのPut Code : 98434649
  • Web of Science ID : WOS:000684700300001

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