DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2
Taner Erdoğan
Topics & Concepts
ChemistryMolecular mechanicsMolecular dynamicsDocking (animal)Computational chemistryLigand (biochemistry)ADMEProtein Data Bank (RCSB PDB)AutoDockReceptorStereochemistryBiochemistryIn silicoGeneIn vitroNursingMedicineComputational Drug Discovery MethodsSynthesis and biological activityEnzyme function and inhibition