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Theoretical appraisements on the interaction behaviour of amphetamine, ketamine and mercaptopurine drug molecules over C24 fullerene: A combined dispersion corrected DFT and MD simulation study

Sourav Kanti Jana, Narayan N. Som, Prafulla K. Jha

2023Journal of Molecular Liquids26 citationsDOI

Topics & Concepts

PhysisorptionDensity functional theoryChemistryMolecular dynamicsInteraction energyComputational chemistryMoleculeDrug designFullereneChemical physicsAdsorptionPhysical chemistryOrganic chemistryPharmacological Effects and AssaysIonic liquids properties and applicationsFullerene Chemistry and Applications
Theoretical appraisements on the interaction behaviour of amphetamine, ketamine and mercaptopurine drug molecules over C24 fullerene: A combined dispersion corrected DFT and MD simulation study | Litcius