Simulating protein control of Calcite Crystallisation by Ovocleidin-17
Lead Research Organisation:
University of Warwick
Department Name: Chemistry
Abstract
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Organisations
Publications
Freeman CL
(2010)
Structural control of crystal nuclei by an eggshell protein.
in Angewandte Chemie (International ed. in English)
Quigley D
(2009)
A metadynamics-based approach to sampling crystallisation events
in Molecular Simulation
Freeman CL
(2012)
Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}.
in Physical chemistry chemical physics : PCCP
Quigley D
(2009)
Metadynamics simulations of calcite crystallization on self-assembled monolayers.
in The Journal of chemical physics
Quigley D
(2011)
Sampling the structure of calcium carbonate nanoparticles with metadynamics.
in The Journal of chemical physics
Raiteri P
(2010)
Derivation of an Accurate Force-Field for Simulating the Growth of Calcium Carbonate from Aqueous Solution: A New Model for the Calcite-Water Interface
in The Journal of Physical Chemistry C
Freeman C
(2011)
Simulations of Ovocleidin-17 Binding to Calcite Surfaces and Its Implications for Eggshell Formation
in The Journal of Physical Chemistry C
| Description | The protein ovocledin-17 has been shown to modify the growth of calcite in laboratory studies and has been identified as one of the possible controls of eggshell growth in chickens. Our simulations modelled the effect of the protein on the crystallisation of calcium carbonate and showed two main effects. First, the crystal structure of calcium carbonate nanoparticles depends on the particle size with potentially no structure at small sizes. Second, we demonstrated that the presence of the protein could control the preferred structure of the calcium carbonate. These were used to develop a model of how the protein could generate calcite nanoparticles through a quasi-catalytic process as the first stage in the formation of chicken eggshells in vivo. These simulations demonstrated the power of a new technique (metadynamics): to generate free energy surfaces for complex systems; and to make it routine to find and simulate rare events such as crystal nucleation. It aslo demonstrated the need for a national supercomputer, being one of the first major applications to require the power of HECToR when it was first installed. |
| Exploitation Route | The understanding of how proteins can control the size and shape of crystals is essential to the understanding of biomineralisation; the fundamental process whereby organisms make minerals. If we can understand the essential features that these molecules must possess to be able to control mineral characteristics, this would enable synthetic chemists to design molecules to make nanostructures with particular structures and properties. This is the goal of biomimetics; whereby ideas are taken from natural processes to develop new methods of synthesising complex structures. |
| Sectors | Agriculture, Food and Drink,Chemicals,Education,Environment,Healthcare |
| Description | Major publications from this grant have been well cited in the literature. The techniques have been used by the investigators in other research they have conducted since, particularly relating to biomineralisation. Following initial publication, the work made a major impact on the media, including radio interviews with the BBC, ABC (Australia), and various other countries including an interview on live radio in Columbia |
| First Year Of Impact | 2010 |
| Sector | Chemicals,Education |
| Impact Types | Societal |