Molecular dynamics simulations highlight the altered binding landscape at the spike-ACE2 interface between the Delta and Omicron variants compared to the SARS-CoV-2 original strain

por Pitsillou, Eleni, Liang, Julia J., Beh, Raymond C., Hung, Andrew, Karagiannis, Tom C.
Publicado 2022

Investigation of small molecule inhibitors of the SARS-CoV-2 papain-like protease by all-atom microsecond modelling, PELE Monte Carlo simulations, and in vitro activity inhibition

por Liang, Julia J., Pitsillou, Eleni, Ververis, Katherine, Guallar, Victor, Hung, Andrew, Karagiannis, Tom C.
Publicado 2022