Theoretical investigation of the interaction between glycine amino acid and fullerenes

In this paper, the possibility of the formation of glycine–C60 and glycine–C80 complexes were investigated by the Density Functional based Tight Binding (DFTB) treatment. It was found that the binding of glycine to C80 generated the most stable complexes via its amino nitrogen active site. We have also tested the stability of these complexes with density functional based tight binding molecular dynamics simulation which have been carried out at room temperature. These indicate that proteins might be able to form stable bindings to fullerenes, especially C80, via their active sites.