DFT calculation, molecular docking, and molecular dynamics simulation study on substituted phenylacetamide and benzohydrazide derivatives
Vidyasrilekha Yele, Dilep Kumar Sigalapalli, Srikanth Jupudi, Mohammed Afzal Azam
Topics & Concepts
Molecular dynamicsChemistryHOMO/LUMOComputational chemistryElectrophileAcetamideMolecular orbitalBinding energyBond-dissociation energyNucleophileBasis setMolecular descriptorMINDODocking (animal)StereochemistryMoleculeDensity functional theoryQuantitative structure–activity relationshipOrganic chemistryCatalysisMedicineNursingPhysicsNuclear physicsFree Radicals and AntioxidantsNonlinear Optical Materials ResearchPhotochemistry and Electron Transfer Studies