BiophysicsbioRxiv
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease
A. Pavlova, D. L. Lynch, I. Daidone…·J. C. Gumbart
This study uses molecular dynamics simulations to investigate how inhibitor binding affects the protonation states of histidines in SARS-CoV-2 main protease, showing their impact on structural stability and inhibitor binding.
DOI 10.1039/d0sc04942e