Deciphering the binding mechanism of inhibitors of the SARS-CoV-2 main protease through multiple replica accelerated molecular dynamics simulations and free energy landscapes
Li Meng, Xinguo Liu, Shaolong Zhang, Shanshan Liang, Qinggang Zhang, Jianzhong Chen
Abstract
Insights into the binding mechanism of inhibitors of SARS-CoV-2 main protease (M pro ) and the conformational changes of M pro are reported.
Topics & Concepts
ProteaseChemistryMolecular dynamicsMolecular mechanicsPlasma protein bindingBinding siteEnzymeStereochemistryComputational biologyBiochemistryBiologyComputational chemistryComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research