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

Giulia Mancardi, Umberto Terranova, Nora H. de Leeuw
  • Crystal Growth & Design, April 2016, American Chemical Society (ACS)
  • DOI: 10.1021/acs.cgd.6b00327

Computer simulation of calcium phosphate prenucleation complexes in water

What is it about?

Calcium phosphates originate from prenucleation complexes already present in solution before nucleation. In the literature, a calcium triphosphate complex is proposed as prenucleation stage. We have investigated the stability of the complex hypothesized in the literature using computational tools (Ab Initio Molecular Dynamics and Umbrella Sampling technique)

Why is it important?

Computational tools provide information on a timescale inaccessible to the experiment

The following have contributed to this page: Dr Giulia Mancardi