Title : Structural and functional insights into the major mutations of SARS-CoV-2 Spike RBD and its interaction with human ACE2 receptor.

Pub. Date : 2022 Feb

PMID : 34955621






2 Functional Relationships(s)
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1 The increase in the number of interface residues, interface area and intermolecular forces such as hydrogen bonds, salt bridges and non-bonded contacts corroborated with the increase in the binding affinity of the spike mutants to ACE2. Hydrogen surface glycoprotein Severe acute respiratory syndrome coronavirus 2
2 Further, 75 ns all-atom molecular dynamics simulation investigations show variations in the geometric properties such as root mean square deviation (RMSD), radius of gyration (Rg), total solvent accessible surface area (SASA) and number of hydrogen bonds (NHBs) in the mutant spike:ACE2 complexes with respect to the native spike:ACE2 complex. Hydrogen surface glycoprotein Severe acute respiratory syndrome coronavirus 2