The main protease (Mpro) of SARS-CoV-2 plays a central role in virus maturation and is a promising drug target. Little data are available about structural aspects of its binding to its 11 natural cleavage sites. We used [collaboration] biophysical and crystallographic data as well as a set of biomolecular simulation techniques (automated docking, virtual reality molecular and interactive dynamics, QM/MM, and linear scale DFT) to investigate the molecular features underlying the recognition of natural substrates of Mpro.
Thesis presented July 22, 2021 by Saumya Badoni.
CEA is a French government-funded technological research organisation in four main areas: low-carbon energies, defense and security, information technologies and health technologies. A prominent player in the European Research Area, it is involved in setting up collaborative projects with many partners around the world.