Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation
Chirag Patel, Sivakumar Prasanth Kumar, Himanshu A. Pandya, Rakesh Rawal
Topics & Concepts
Molecular dynamicsDocking (animal)Virtual screeningChemistryBinding energyBiochemistryComputational biologyStereochemistryBiophysicsComputational chemistryBiologyPhysicsMedicineNursingNuclear physicsComputational Drug Discovery MethodsSARS-CoV-2 and COVID-19 ResearchDiverse Scientific Research Studies