Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses

• DOI: 10.1039/d0sc06528e
• Publication Date: 2021-03-02T10:21:34Z
• Authors: Chiduru Watanabe; Yoshio Okiyama; Shigenori Tanaka; Kaori Fukuzawa; Teruki Honma
• Keywords: 0301 basic medicine; Chemistry; 03 medical and health sciences; 3. Good health

Quantum chemical calculations investigated molecular recognition of SARS-CoV-2 spike glycoproteins including its N501Y variant for ACE2 and antibody. Hot spot and epitope analyses revealed key residues to design drugs and antibodies against COVID-19.