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Simulations of ovocleidin-17 binding to calcite surfaces and its implications for eggshell formation
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Freeman, C. L., Harding, J. H., Quigley, David and Rodger, P. Mark (2011) Simulations of ovocleidin-17 binding to calcite surfaces and its implications for eggshell formation. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.16). pp. 8175-8183. doi:10.1021/jp200145m ISSN 1932-7447.
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Official URL: http://dx.doi.org/10.1021/jp200145m
Abstract
Ovocleidin-17 has been identified as a major eggshell-forming protein although the role and function it performs is still uncertain. Classical molecular dynamics simulations are presented for the adsorption of the whole ovocleidin-17 protein onto the {10.4} surface of calcite in several different configurations. For each configuration detailed data are presented of the bound protein with hydrogen-bond analysis, structural examination, and adsorption energies. The simulations demonstrate that binding is a competition between the protein and the strongly bound surface water such that the most energetically favorable configuration minimizes the displacement of this surface water. The ovocleidin-17 protein is found to be relatively rigid, undergoing few structural changes on contact with the surface, and the arginine residues are the most important binders to the calcite surface
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QC Physics Q Science > QP Physiology |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science Faculty of Science, Engineering and Medicine > Science > Physics |
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| Library of Congress Subject Headings (LCSH): | Eggshells, Molecular dynamics -- Computer simulation, Biomineralization, Proteins, Protein binding | ||||
| Journal or Publication Title: | The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter | ||||
| Publisher: | American Chemical Society | ||||
| ISSN: | 1932-7447 | ||||
| Official Date: | 28 April 2011 | ||||
| Dates: |
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| Volume: | Vol.115 | ||||
| Number: | No.16 | ||||
| Page Range: | pp. 8175-8183 | ||||
| DOI: | 10.1021/jp200145m | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
| Grant number: | GR/S80103/01 (EPSRC), GR/S80127/01 (EPSRC), EP/IOO1514/1 (EPSRC), EP/F055471/1 (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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