Molecular dynamic simulation of prenucleation of apatite at a type I collagen template: ion association and mineralization control

Abstract

Biomineralization is a vital physiological process in living organisms, hence elucidating its mechanism is crucial in the optimization of controllable biomaterial preparation with hydroxyapatite and collagen, which could provide information...

Regulation of recombinant humanized collagen on HAP growth and its molecule simulation

“…Generally, there are multiple steps for the interaction of biomolecules on the HAP surface: first of all, the molecule would spread to the HAP surface and then be adsorbed at the active site of the HAP surface, eventually overlapping the structure after adsorption. As studied by Xue 11 and Almora-Barrios, 13 type I collagen can maintain a stable structure quite well, so we assumed that the rhCol I can keep the same configuration, as shown in Fig. 2a.…”

Towards Polycaprolactone-Based Scaffolds for Alveolar Bone Tissue Engineering: A Biomimetic Approach in a 3D Printing Technique

“…The regulation of apatite clusters c achieved by altering the ratio of anion concentrations, such as PO4 3− /HPO4 2 PO4 3− /CO3 2− . It is hypothesised that mineralisation and demineralisation are strongl to the thermal stability of bonds and the kinetics of ion association [177].…”

“…3− /HPO 4 2− and PO 4 3− /CO 3 2− . It is hypothesised that mineralisation and demineralisation are strongly tied to the thermal stability of bonds and the kinetics of ion association [177].…”

Molecular investigations of the prenucleation mechanism of bone-like apatite assisted by type I collagen nanofibrils: insights into intrafibrillar mineralization

“…28,56,57 Furthermore, the association free energies between Ca 2+ and either HPO 4 2− or PO 4 3− have been calculated using the IFF parameters by us, in which we can see very good agreement with experimental measurements and previous theoretical simulations. 26,58 The prenucleation MD simulations were carried out for the isothermal–isobaric ensemble ( i.e. , the NPT ensemble) (0.1 ns) for equilibration.…”