Molecular dynamics simulation of polyamidoamine dendrimer-fullerene conjugates: generations zero through four.

Previously the synthesis of the polyamidoamine (PAMAM) (G4)-C60 conjugate with a molar ratio of 1 : 30 was reported. Because PAMAM G4 has sixty-four primary amine groups, it was hypothesized that approximately two surface amine groups react with each fullerene molecule to form the conjugates. A computational energy minimization study of various G4 PAMAM-fullerene conjugates containing 1 dendrimer but different amounts of fullerenes shows excellent stability for the 1 : 30 dendrimer to fullerene product.