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Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations

Vikash Kumar, Haiguang Liu, Chun Wu

2021Computers in Biology and Medicine32 citationsDOIOpen Access PDF

Topics & Concepts

Virtual screeningMolecular dynamicsDrug repositioningDocking (animal)RepurposingDrugCoronavirusBinding domainPlasma protein bindingComputational biologyBinding siteMedicineChemistryBiophysicsPharmacologyBioinformaticsBiologyCoronavirus disease 2019 (COVID-19)Infectious disease (medical specialty)BiochemistryComputational chemistryDiseasePathologyNursingEcologyComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchProtein Structure and Dynamics
Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations | Litcius