Inhibition Mechanism of SARS-CoV-2 Main Protease with Ketone-Based Inhibitors Unveiled by Multiscale Simulations: Insights for Improved Designs

Ramos-Guzmán CA, Ruiz-Pernía JJ, Tuñón I

Angew Chem Int Ed Engl. 60(49):25933-25941 (2021)

doi: 10.1002/anie.202110027