DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
Sibel Çelik
Topics & Concepts
ChemistryDocking (animal)Natural bond orbitalComputational chemistryMoleculeDensity functional theoryConformational isomerismMolecular dynamicsRaman spectroscopyFukui functionOrganic chemistryElectrophilePhysicsCatalysisNursingOpticsMedicineNonlinear Optical Materials ResearchSynthesis and biological activityComputational Drug Discovery Methods