Fullerene–amino acid interactions. A theoretical study

In this work we explore the ability of the C60 fullerene to interact with amino acids at the DFT-B3LYP/3-21G∗ level of theory. The calculations suggest that the most favorable interactions of the fullerene is with arginine, leucine, and tryptophan which is related to the backbone structure of the corresponding amino acids. We propose correlations of the dissociation energies, HOMO/LUMO band gaps and hydrophobicity constants in relation to the computed quantum chemical behavior.