Modelling the interaction of a Hyp-Pro-Gly peptide with hydroxyapatite surfaces in aqueous environment

The interaction of hydroxyapatite with a Hyp-Pro-Gly peptide containing hydrophobic (proline) and hydrophilic (glycine and hydroxyproline) groups has been investigated by classical molecular dynamics simulation, where we have calculated the energies and geometries of adsorption of the peptide at the (0001) and (0110) surfaces of hydroxyapatite. The results show that, in agreement with experiment, this important tri-peptide motif of the collagen protein interacts primarily with the hydroxyapatite (0110) surface, rather than the dominant (0001) plane, suggesting that such atomic-level calculations could be a powerful tool in the crystal engineering of synthetic apatite for biomaterials applications.