New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach
Henrique S. Fernandes, Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira
Topics & Concepts
ONIOMQM/MMOxyanion holeChemistryCatalysisProteaseTransition state analogCombinatorial chemistryEnzyme catalysisStereochemistryComputational chemistryEnzymeRational designActive siteNanotechnologyOrganic chemistryMaterials scienceComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research