Nucleation of Biomimetic Hydroxyapatite Nanoparticles on the Surface of Type I Collagen: Molecular Dynamics Investigations

ZY Xue and ML Yang and DG Xu, JOURNAL OF PHYSICAL CHEMISTRY C, 123, 2533-2543 (2019).

DOI: 10.1021/acs.jpcc.8b10342

Biomineralization is one of the most widespread phenomena in biological processes, which can facilitate to harden or stiffen existing tissues in living organism via formation of minerals. Understanding the mechanism of biologically controlled or induced mineralization would be particularly useful in the development or optimization of biomaterials. The nucleation of minerals stays at the core position during mineralization. In this work, the molecular dynamics simulation approach was employed to tackle the nucleation process of hydroxyapatite in aqueous phase with the type I collagen as the seed. In our simulation, we can offer strong evidence to confirm the formation of Ca-P clusters on the collagen surface, and predominantly around the charged residues, especially when the Glu-Arg pair occurs in the same region. Before the nucleation on the collagen surface, small Ca-P clusters could be generated initially in the solution with characteristics of Ponser's cluster. Moreover, the surface free energy calculations could confirm that the energy would continuously decrease with increasing cluster size. Our simulation also indicates that different collagen properties could lead to different morphology of final amorphous calcium phosphate clusters.

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