“After being granted computational time on Summit, Micholas Smith performed molecular dynamics simulations, which analysed the movements of atoms and particles in the protein. He simulated different compounds docking to the S-protein spike of the coronavirus to determine if any of them might prevent the spike from sticking to human cells.
“Using Summit, we ranked these compounds based on a set of criteria related to how likely they were to bind to the S-protein spike,” explained Micholas Smith.
The team found 77 small-molecule compounds, such as medications and natural compounds, that they suspect may be of value for further experimental testing. During these simulations, the compounds would bind to regions of the spike that are important for entry into the human cell, and therefore might interfere with the infection process…”