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Model calculations are performed to predict the nature of interaction between SWNT and a tripeptide (Lys-Trp-Lys) and to calculate the binding energies and charge transfer between these two species using density functional theory. DFT calculations indicate that the interaction is of a non covalent nature. Minimal charge transfer is observed between SWNT and Lys-Trp-Lys.

DFT Modelling of Tripeptides (Lysine-Tryptophan-Lysine) Interacting with Single Walled Carbon Nanotubes