Freeman, C. L., Harding, J. H., Quigley, D. et al. (1 more author) (2012) Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}. Physical Chemistry Chemical Physics, 14. pp. 7287-7295. ISSN 1463-9076
Abstract
Simulations using classical molecular dynamics are reported on the binding of the protein Ovocleidin-17 to calcite stepped surfaces. vicinal surfaces ({31.8} and {31.16}) are used to obtain acute and obtuse steps. The simulations demonstrate that binding is greater at the obtuse step. A range of analytical methods is used to show the importance of surface and local water structure for protein binding. We discuss the general features of molecular binding in the light of these results. Our analysis shows that it is unlikely that Ovocleidin-17 is important in controlling crystal morphology; its main role is likely to be in controlling calcite nucleation.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Dates: |
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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 EPSRC EP/I001514/1 |
Depositing User: | Dr Colin Freeman |
Date Deposited: | 18 May 2012 09:37 |
Last Modified: | 15 Sep 2014 03:39 |
Published Version: | http://dx.doi.org/10.1039/c2cp23987f |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Refereed: | Yes |
Identification Number: | 10.1039/c2cp23987f |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:43898 |