BiochemistrybioRxiv
Dynamical nonequilibrium molecular dynamics simulations identify allosteric sites and positions associated with drug resistance in the SARS-CoV-2 main protease
H. T. H. Chan, A. S. F. Oliveira, C. J. Schofield…·F. Duarte
The paper uses D-NEMD simulations to identify allosteric sites and resistance-associated networks in SARS-CoV-2 Mpro.
DOI 10.1021/jacsau.3c00185