Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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

Mancardi, Giulia, Terranova, Umberto and de Leeuw, Nora ORCID: 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

[thumbnail of acs.cgd.6b00327.pdf]
PDF - Published Version
Available under License Creative Commons Attribution.

Download (1MB) | Preview
License URL:
License Start date: 13 April 2016


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)
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

Citation Data

Cited 32 times in Scopus. View in Scopus. Powered By Scopus® Data

Actions (repository staff only)

Edit Item Edit Item


Downloads per month over past year

View more statistics