Calcium phosphate prenucleation complexes in water by means of ab initio molecular dynamics simulations

Mancardi, Giulia, Terranova, Umberto and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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

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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.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Advanced Research Computing @ Cardiff (ARCCA) Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	ACS Publications
ISSN:	1528-7483
Funders:	Engineering and Physical Sciences Research Council
Date of First Compliant Deposit:	21 June 2016
Date of Acceptance:	13 April 2016
Last Modified:	02 May 2023 21:26
URI:	https://orca.cardiff.ac.uk/id/eprint/92027

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