Theoretical elucidation of the amino acid interaction with graphene and functionalized graphene nanosheets: insights from DFT calculation and MD simulation
Maedeh Kamel, Heidar Raissi, Hassan Hashemzadeh, Kamal Mohammadifard
Topics & Concepts
GrapheneNatural bond orbitalAdsorptionDensity functional theoryIntermolecular forceAmino acidHydrogen bondMaterials scienceMoleculeMolecular dynamicsComputational chemistryChemical physicsInteraction energyChemistryNanotechnologyOrganic chemistryBiochemistryGraphene and Nanomaterials ApplicationsGraphene research and applicationsPharmacological Effects and Toxicity Studies