PMC:7605337 / 40503-41467 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7605337","sourcedb":"PMC","sourceid":"7605337","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7605337","text":"In this work, we preformed MD simulations to unveil the detailed molecular mechanism for the receptor binding of nCOV-2019 and compared it with SARS-COV. The role of key residues at the interface of nCOV-2019 with ACE2 was investigated by computational ala-scanning. A rigorous 500 ns MD simulation was performed for nCOV-2019, SARS-COV, and few mutants (Y449, T478I, Y489A, and S494P) as well as 300 ns MD simulation on each mutant. These simulations aid in understanding the dynamic role of RBD/ACE2 interface residues and estimating the binding free energy of these variants, which shed light on crucial residues for the RBD/ACE2 complex stability. Moreover, numerous mutations have been identified in the RBD of different nCOV-2019 strains from all over the world not known to be critical for infection.54 The effect of these mutations on the stability of the RBD/ACE2 complex was investigated to shed light on their role in the viral infection of 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