Our article is on the cover of ACS Catalysis!

Our article “Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction Mechanism” has been selected as Editor’s Choice and is featured on the cover of ACS Catalysis. This recognition highlights the importance of our work in understanding the molecular details of SARS-CoV-2 3CL protease inhibition — a key target in antiviral drug design. The study combines advanced multiscale simulations to elucidate the full reaction mechanism.

Thanks Ella Marushchenko for beautifully capturing the essence of our work designing the cover.

You can check out the full article and cover here: https://pubs.acs.org/doi/10.1021/acscatal.0c05522