Interaction between B-Doped C 60 Fullerene and Glycine Amino Acid from First-Principles Simulation

The possibility of formation of complexes between glycine and boron doped C 60 (C 59 B) fullerene is investigated and compared with that of C 60 fullerene by using the density functional theory calculations. It has been found that the binding of glycine to C 59 B generated the most stable complexes via its carbonyl oxygen active site, with a binding energy of −37.89kcal/mol, while the glycine molecule prefers to bind to the pure C 60 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-C 59 B complex with ab initio molecular dynamics simulation, carried out at room temperature. These indicate that the B-doped C 60 fullerenes seem to be more suitable materials for bindings to proteins than pure C 60 fullerenes.