Computational <i>Ab Initio</i> Interaction Analyses between Neutralizing Antibody and SARS-CoV-2 Variant Spike Proteins Using the Fragment Molecular Orbital Method
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- Kazuki Watanabe
- Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871 , Japan
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- Chiduru Watanabe
- Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045 , Japan
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- Teruki Honma
- Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045 , Japan
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- Yu-Shi Tian
- Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871 , Japan
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- Yusuke Kawashima
- School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501 , Japan
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- Norihito Kawashita
- Graduate School of Science and Engineering Research, Kindai University, 3-4-1 Kowakae, Higashiosaka, Osaka 577-8502 , Japan
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- Kaori Fukuzawa
- School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501 , Japan
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- Tatsuya Takagi
- Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871 , Japan
抄録
<jats:title>Abstract</jats:title> <jats:p>The interaction energies between the receptor-binding domain of SARS-CoV-2 spike proteins and neutralizing antibody CC12.1 Fab were calculated using the fragment molecular orbital method. South African and Brazilian variants showed weaker interactions than the wild-type. Mutations, K417N/T and E484K, were considered to be responsible for escape from the antibody.</jats:p>
収録刊行物
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- Bulletin of the Chemical Society of Japan
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Bulletin of the Chemical Society of Japan 94 (6), 1794-1798, 2021-05-15
Oxford University Press (OUP)
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詳細情報 詳細情報について
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- CRID
- 1360007292698220928
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- NII論文ID
- 130008066569
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- ISSN
- 13480634
- 00092673
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