Computer Simulation of the Interaction between SARS-CoV-2 Spike Protein and the Surface of Coinage Metals.

ABSTRACT: A prominent feature of the SARS-CoV-2 virus is the presence of a large glycoprotein spike protruding from the virus envelope. The spike determines the interaction of the virus with the environment and the host. Here, we used an all-atom molecular dynamics simulation method to investigate the interaction of up- and down-conformations of the S1 subunit of the SARS-CoV-2 spike with the (100) surface of Au, Ag, and Cu. Our results revealed that the spike protein is adsorbed onto the surface of these metals, with Cu being the metal with the highest interaction with the spike. In our simulations, we considered the spike protein in both its up-conformation S^up (one receptor binding domain exposed) and down-conformation S^down (no exposed receptor binding domain). We found tha

SUBMITTER: Sahihi M 

PROVIDER: S-EPMC9730903 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature