Binding mode characterization of 13b in the monomeric and dimeric states of SARS-CoV-2 main protease using molecular dynamics simulations
Anita Kumari, Lovika Mittal, Mitul Srivastava, Shailendra Asthana
Abstract
inhibitors.Communicated by Ramaswamy H. Sarma.
Topics & Concepts
PolyproteinsChemistryDimerProteaseMolecular dynamicsAlanineStereochemistryMonomerProtein–protein interactionPlasma protein bindingProtein structureBiophysicsComputational biologyBiochemistryEnzymeAmino acidBiologyComputational chemistryPolymerOrganic chemistryComputational Drug Discovery MethodsProtein Structure and DynamicsSARS-CoV-2 and COVID-19 Research