The transformation of biochemical information into a physical or chemical signal is the basic idea behind a biosensor. The efficient detection of charged biomolecules by biosensor with appropriate device has caught tremendous research interest in the present decade. The present work is related to the simulation study of the performance of a functionalized surface of […]
In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, […]
In this work, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of some corticosteroid drugs (clobetasol, beclometasone, prednisolone, and methylprednisolone) on the surface of C60 nano-fullerene using density functional theory (DFT) at B3LYP/6-31G (d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, energy gap, adsorption […]
