Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations
Rahul Singh, Vijay Kumar Bhardwaj, Pralay Das, Dhananjay Bhattacherjee, Grigory V. Zyryanov, Rituraj Purohit
Topics & Concepts
ProteaseProteasesChemistryCleavage (geology)Computational biologyBiochemistryEnzymeStereochemistryCombinatorial chemistryBiologyPaleontologyFracture (geology)SARS-CoV-2 and COVID-19 ResearchComputational Drug Discovery MethodsProtein Structure and Dynamics