Computational Ab Initio Interaction Analyses between Neutralizing Antibody and SARS-CoV-2 Variant Spike Proteins Using the Fragment Molecular Orbital Method
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN(2021)
Abstract
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.
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Key words
Fragment molecular orbital method,SARS-CoV-2 variant,Antibody
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