| Density functional theory study of the binding of glycine, proline, and hydroxyproline to the hydroxyapatite (0001) and (0110) surfaces. | |
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MedLine Citation:
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PMID: 19397352 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
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In view of the importance of the hydroxyapatite/collagen composite of both natural bone tissue and in synthetic biomaterials, we have investigated the interaction of three constituent amino acids of the collagen matrix with two major hydroxyapatite surfaces. We have employed electronic structure techniques based on the density functional theory to study a range of different binding modes of the amino acids glycine, proline, and hydroxyproline at the hydroxyapatite (0001) and (0110) surfaces. We have performed full geometry optimizations of the hydroxyapatite surfaces with adsorbed amino acid molecules to obtain the optimum substrate/adsorbate structures and interaction energies. The calculations show that the amino acids are capable of forming multiple interactions with surface species, particularly if they can bridge between two surface calcium ions. The binding energies range from 290 kJ mol(-1) for glycine on the (0001) surface to 610 kJ mol(-1) for hydroxyproline on the (0110) surface. The large adsorption energies are due to a wide range of interactions between the adsorbate and surface, including proton transfer from the adsorbates to surface OH or PO(4) groups. Hydroxyproline binds most strongly to the surfaces, but all three amino acids should be good sites for the nucleation and growth of the hydroxyapatite (0110) surface at the collagen matrix. |
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Authors:
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Neyvis Almora-Barrios; Kat F Austen; Nora H de Leeuw |
Publication Detail:
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Type: Journal Article; Research Support, Non-U.S. Gov't |
Journal Detail:
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Title: Langmuir : the ACS journal of surfaces and colloids Volume: 25 ISSN: 0743-7463 ISO Abbreviation: Langmuir Publication Date: 2009 May |
Date Detail:
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Created Date: 2009-04-28 Completed Date: 2009-06-02 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9882736 Medline TA: Langmuir Country: United States |
Other Details:
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Languages: eng Pagination: 5018-25 Citation Subset: IM |
Affiliation:
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Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom. n.barrios@ucl.ac.uk |
Export Citation:
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APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
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Adsorption Durapatite / chemistry* Glycine / chemistry Hydrogen / chemistry* Models, Molecular Molecular Conformation Proline / chemistry Surface Properties |
| Chemical | |
Reg. No./Substance:
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1306-06-5/Durapatite; 1333-74-0/Hydrogen; 147-85-3/Proline; 56-40-6/Glycine |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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