title: Synergistic approach to elucidate the incorporation of magnesium ions into hydroxyapatite.
abstract: Although the content of Mg(2+) in hard tissues is very low (typically ≤1.5 wt %), its incorporation into synthetic hydroxyapatite (HAp) particles and its role in the mineral's properties are still subject of intensive debate. A combined experimental-computational approach is used to answer many of the open questions. Mg(2+) -enriched HAp particles are prepared using different synthetic approaches and considering different concentrations of Mg(2+) in the reaction medium. The composition, morphology and structure of the resulting particles are investigated using X-ray photoelectron spectroscopy, energy dispersive X-ray spectroscopy, scanning and transmission electron microscopies, FTIR, and wide-angle X-ray diffraction. After this scrutiny, the role of the Mg(2+) in the first nucleation stages, before HAp formation, is investigated using atomistic molecular dynamics simulations. Saturated solutions are simulated with and without the presence of DNA, which has been recently used as a soft template in the biomineralization process. This synergistic investigation provides a complete picture of how Mg(2+) ions affect the mineralization from the first stages onwards.
authors.affiliation: Departament de Física Aplicada, EEI, Universitat Politècnica de Catalunya, Av. Pla de la Massa, 8, 08700 Igualada (Spain).
authors.forename: Oscar
authors.initials: O
authors.lastname: Bertran
authors.forename: Luis J
authors.initials: LJ
authors.lastname: del Valle
authors.forename: Guillermo
authors.initials: G
authors.lastname: Revilla-López
authors.forename: Manuel
authors.initials: M
authors.lastname: Rivas
authors.forename: Gustavo
authors.initials: G
authors.lastname: Chaves
authors.forename: Maria T
authors.initials: MT
authors.lastname: Casas
authors.forename: Jordi
authors.initials: J
authors.lastname: Casanovas
authors.forename: Pau
authors.initials: P
authors.lastname: Turon
authors.forename: Jordi
authors.initials: J
authors.lastname: Puiggalí
authors.forename: Carlos
authors.initials: C
authors.lastname: Alemán
mesh_terms: D003460:Crystallization; D004247:DNA / Q000737:chemistry; D017886:Durapatite / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D008274:Magnesium / Q000737:chemistry*; D008855:Microscopy, Electron, Scanning; D056004:Molecular Dynamics Simulation; D056951:Photoelectron Spectroscopy; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D007477:Ions; D004247:DNA; D017886:Durapatite; D008274:Magnesium
keywords: DNA; hydroxyapatite; magnesium; mineral nucleation; molecular dynamics