Computer simulation of proteins adsorption on hydroxyapatite surfaces with calcium phosphate ions

Protein adsorption plays a key role in determining the biological properties of calcium phosphate biomaterials. Calcium (Ca) and phosphate (P) ions are involved in the protein adsorption process and influence the protein adsorption behaviors. In this study, the proteins adsorption on hydroxyapatite (HA) (001), (100), (110), (010) surfaces with Ca, P ions in solution were investigated by Molecular Dynamics (MD) simulation. The results reveal that basic proteins were more favorable to adsorb on HA surface than acidic proteins. HA (110) surface absorbed more acidic proteins than HA (001) and (100). HA (010) surface adsorbed more basic protein. Basic residues play a more important role than acidic residues in the adsorption process, as the basic residues have shown higher absorption energy than acidic residues, and they were more likely to adsorb on HA surfaces than to bind P ions in solution. Most of the active sites of protein, especially for acidic residues, are prefer to interact with HA surface through water molecules. Basic residues are more likely to adsorb onto HA surfaces directly. The presence of Ca, P ions in solution can influence the adsorption behaviors of protein. The formation of Ca, P ion cluster may lead to desorption of proteins. And they can compete with water molecules to bond to HA surfaces, acting as a bridge of protein interacting with HA surfaces instead of water-bridge. This Ca, P ions bridge connection make the adsorption energy of protein weakened. The results of this study provided new information at atomic/molecular level to further interpret the mechanism of protein adsorption on calcium phosphate surfaces with Ca, P ions. It is also helpful for designing new calcium phosphate biomaterials with specific surface properties to adsorb target protein for biomedical applications.