Binding mechanism of inhibitors to SARS-CoV-2 main protease deciphered by multiple replica molecular dynamics simulations
Shanshan Liang, Xinguo Liu, Shaolong Zhang, Meng Li, Qinggang Zhang, Jianzhong Chen
Abstract
Decoding interaction mechanism and hot spots for inhibitor-SARS-CoV-2 M pro binding.
Topics & Concepts
Molecular dynamicsChemistryProteaseAlanineAlanine scanningComputational biologyMolecular mechanicsBinding sitePlasma protein bindingStereochemistryBiochemistryBiologyComputational chemistryAmino acidEnzymeMutantMutagenesisGeneComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics