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Publication Detail
Modelling the interaction of a Hyp-Pro-Gly peptide with hydroxyapatite surfaces in aqueous environment
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Almora-Barrios N, de Leeuw NH
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2010
  • Pagination:
    960, 967
  • Journal:
    CRYSTENGCOMM
  • Volume:
    12
  • Issue:
    3
  • Print ISSN:
    1466-8033
  • Language:
    EN
  • Keywords:
    MOLECULAR-DYNAMICS SIMULATIONS, SOLID-STATE NMR, POTENTIAL MODEL, AMINO-ACIDS, FLUORIDE IONS, CITRIC-ACID, SIDE-GROUPS, AB-INITIO, ADSORPTION, CRYSTALS
  • Addresses:
    Almora-Barrios, N
    UCL
    Dept Chem
    London
    WC1H 0AJ
    England

    Univ Coll London
    Inst Orthopaed & Musculoskeletal Sci
    Stanmore
    HA7 4LP
    Middx
    England
Abstract
The interaction of hydroxyapatite with a Hyp-Pro-Gly peptide containing hydrophobic (proline) and hydrophilic (glycine and hydroxyproline) groups has been investigated by classical molecular dynamics simulation, where we have calculated the energies and geometries of adsorption of the peptide at the (0001) and (0110) surfaces of hydroxyapatite. The results show that, in agreement with experiment, this important tri-peptide motif of the collagen protein interacts primarily with the hydroxyapatite (0110) surface, rather than the dominant (0001) plane, suggesting that such atomic-level calculations could be a powerful tool in the crystal engineering of synthetic apatite for biomaterials applications.
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