PT  - JOURNAL ARTICLE
AU  - Rath, Soumya Lipsa
AU  - Padhi, Aditya K.
AU  - Mandal, Nabanita
TI  - Scanning the RBD-ACE2 molecular interactions in Omicron variant
AID  - 10.1101/2021.12.12.472253
DP  - 2021 Jan 01
TA  - bioRxiv
PG  - 2021.12.12.472253
4099  - http://biorxiv.org/content/early/2021/12/14/2021.12.12.472253.short
4100  - http://biorxiv.org/content/early/2021/12/14/2021.12.12.472253.full
AB  - The emergence of new SARS-CoV-2 variants poses a threat to the human population where it is difficult to assess the severity of a particular variant of the virus. Spike protein and specifically its receptor binding domain (RBD) which makes direct interaction with the ACE2 receptor of the human has shown prominent amino acid substitutions in most of the Variants of Concern. Here, by using all-atom molecular dynamics simulations we compare the interaction of Wild-type RBD/ACE2 receptor complex with that of the latest Omicron variant of the virus. We observed a very interesting diversification of the charge, dynamics and energetics of the protein complex formed upon mutations. These results would help us in understanding the molecular basis of binding of the Omicron variant with that of SARS-CoV-2 Wild-type.Competing Interest StatementThe authors have declared no competing interest.