Dynamic Interactions of Fully Glycosylated SARS-CoV-2 Spike Protein with Various Antibodies.

ABSTRACT: The spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) presents a public health crisis, and the vaccines that can induce highly potent neutralizing antibodies are essential for ending the pandemic. The spike (S) protein on the viral envelope mediates human angiotensin-converting enzyme 2 binding and thus is the target of a variety of neutralizing antibodies. In this work, we built various S trimer-antibody complex structures on the basis of the fully glycosylated S protein models described in our previous work and performed all-atom molecular dynamics simulations to gain insight into the structural dynamics and interactions between S protein and antibodies. Investigation of the residues critical for S-antibody binding allows us to predict the potential influence of muta

SUBMITTER: Cao Y 

PROVIDER: S-EPMC8457324 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature