Estimating the binding energetics of reversible covalent inhibitors of the SARS-CoV-2 main protease: an in silico study
Ernest Awoonor‐Williams · Physical Chemistry Chemical Physics · 2022
target. In addition, our results indicate that binding free energy calculations coupled with multiscale simulations can be a useful approach to employ in ranking covalent inhibitors to their targets. This approach may be valuable in prioritizing and refining covalent inhibitor compounds for lead discovery efforts against COVID-19 and other coronavirus infections.