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Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics Simulations

Mancardi, G; Terranova, U; de Leeuw, NH; (2016) Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics Simulations. Crystal Growth & Design , 16 (6) pp. 3353-3358. 10.1021/acs.cgd.6b00327. Green open access

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Abstract

The nucleation of calcium phosphates, the main inorganic component of bone and tooth tissues, is thought to proceed by aggregation of prenucleation clusters recently identified as calcium triphosphate complexes. We have performed ab initio molecular dynamics simulations to elucidate their structures and stabilities in aqueous solution. We find the calcium to be seven-coordinated by two water molecules, two bidentate phosphates, and one monodentate phosphate. Free energy results obtained using umbrella sampling simulations show that the complex with a Ca/P ratio of 1:3 is the most energetically favored and more thermodynamically stable than the free ions.

Type: Article
Title: Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics Simulations
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acs.cgd.6b00327
Publisher version: http://dx.doi.org/10.1021/acs.cgd.6b00327
Language: English
Additional information: Copyright © 2016 American Chemical Society ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Keywords: Science & Technology, Physical Sciences, Technology, Chemistry, Multidisciplinary, Crystallography, Materials Science, Multidisciplinary, Chemistry, Materials Science, SPACE GAUSSIAN PSEUDOPOTENTIALS, DENSITY-FUNCTIONAL THEORY, HISTOGRAM ANALYSIS METHOD, FREE-ENERGY CALCULATIONS, LIQUID WATER, K-EDGE, NUCLEATION, HYDROXYAPATITE, CLUSTERS, PRINCIPLES
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/1508235
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