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Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

1 Jan 2021

Abstract excerpt

At the stage of SARS-CoV-2 infection in human cells, the spike protein consisting of three chains, A, B, and C, with a total of 3300 residues plays a key role, and thus its structural properties and the binding nature of receptor proteins to host human cells or neutralizing antibodies has attracted considerable interest. Here, we report on interaction analyses of the spike protein in both closed (PDB-ID: 6VXX)...

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PMID: 35424290
DOI: 10.1039/d0ra09555a

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