Interaction between B-Doped C60 Fullerene and Glycine Amino Acid from First-Principles Simulation

The possibility of formation of complexes between glycine and boron doped C₆₀ (C₅₉B) fullerene is investigated and compared with that of C₆₀ fullerene by using the density functional theory calculations. It has been found that the binding of glycine to C₅₉B generated the most stable complexes via its carbonyl oxygen active site, with a binding energy of -37.89 kcal/mol, while the glycine molecule prefers to bind to the pure C₆₀ cage via its amino nitrogen active site, consistent with the recent experimental and theoretical studies. We have also tested the stability of the most stable Gly-C₅₉B complex with ab initio molecular dynamics simulation, carried out at room temperature. These indicate that the B-doped C₆₀ fullerenes seem to be more suitable materials for bindings to proteins than pure C₆₀ fullerenes.