The Computational Biochemistry Research Group at Universitat Jaume I (UJI) has managed to reveal the molecular mechanism of SARS-CoV-2 Mpro, one of the essential enzymes for the replication process of the virus responsible for the COVID-19 pandemic. The results of this research, which may be useful for the development of new antiviral drugs, have been obtained by Katarzyna Świderek and Vicent Moliner and have just been published in Chemical Science. In addition, this study has been selected by this journal as one of the most relevant of 2020.
The work, carried out in the Department of Physical and Analytical Chemistry of the School of Technology and Experimental Sciences (ESTCE), has focused on the study of the functioning of the SARS-CoV-2 Mpro enzyme by means of computational methods that combine quantum mechanics with molecular mechanics (QM/MM).
“Revealing the Molecular Mechanisms of Proteolysis of SARS-CoV-2 Mpro from QM/MM Computational Methods”, Katarzyna Świderek, Vicent Moliner. Chemical Science 2020, DOI: 10.1039/D0SC02823A.
2020 Chemical Science HOT Article Collection