Journal of Biomolecular Structure and Dynamics · 2020 · 37 citations · 33 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryVirologyComputational Drug RepurposingMolecular DockingProtein DockingProtein-ligand DockingStructure-based RepurposingAntiviral Drug DesignAntiviral Structure-activity RelationshipsDocking-based Drug DesignInhibitor ScreeningInhibitor SelectivityMolecular Docking Of InhibitorsProtein-ligand Complex ModelingSars-cov-2 Infection
). Further, in silico docking and MD simulation suggest that EGCG analogues ZINC21992196 and ZINC 169337541 may act as a better inhibitor.Communicated by Ramaswamy H. Sarma.
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Molecular dynamics with coupling to an external bath
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