Innocenti Malini, R., Finney, A.R., Hall, S.A. et al. (2 more authors) (2017) The Water–Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids. Crystal Growth & Design, 17 (11). pp. 5811-5822. ISSN 1528-7483
Abstract
Amorphous calcium carbonate is often the first phase to precipitate during the mineralisation of calcium carbonate, before the formation of one of the crystalline polymorphs. In vivo, this phase is believed to be essential for the manufacture of minerals displaying non-equilibrium morphologies. The precipitation of this, usually transient, phase and its subsequent transformation into one of the crystalline polymorphs can be controlled by organic molecules. Here, we present a series of Molecular Dynamics simulations that explore the amorphous calcium carbonate – water interface, the attachment of amino acids onto both hydrous and anhydrous amorphous calcium carbonate and their effect on the surface. The results show that surface ions have a different coordination number distribution from bulk ions and can diffuse up to two orders of magnitude faster than their bulk counterparts, suggesting that crystallisation is much more likely to occur in this region. All the amino acids investigated bind to the amorphous calcium carbonate surfaces. However, acidic amino acids have a clear preference for the surface of amorphous CaCO3.H2O. The favoured mode of interaction of the amino acids is through amine and/or guanidine moieties. The important ramifications of the results for our understanding of protein-mineral interactions are discussed.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2017 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html), which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited. |
Dates: |
|
Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/I001514/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 25 Sep 2017 11:59 |
Last Modified: | 22 Nov 2017 12:10 |
Published Version: | https://doi.org/10.1021/acs.cgd.7b00874 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/acs.cgd.7b00874 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:121450 |