Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease
A. Pavlova, D. L. Lynch, I. Daidone, L. Zanetti-Polzi, M. D. Smith, C. Chipot, D. W. Kneller, A. Kovalevsky, L. Coates, A. A. Golosov, C. J. Dickson, C. Velez-Vega, J. S. Duca, J. V. Vermaas, Y. T. Pang, , 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.
bioRxiv · Sep 7, 2020Biophysics