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- W181887079 abstract "This thesis presents the results of computer simulation studies of the interaction ofthe predominant molecules in the collagen protein with the hydroxyapatitemineral. Using a combination of computational techniques, quantum-mechanicalmethods based on the density functional theory (DFT) and molecular dynamicssimulations based on interatomic potentials, we have investigated the interfacebetween the collagen protein and the apatite mineral.First we have employed electronic structure techniques (DFT) to study a range ofdifferent binding modes of the amino acids glycine, proline and hydroxyproline,which are major constituents of the collagen I protein, at two importanthydroxyapatite surfaces, (0001) and (0110) . We have performed full geometryoptimizations of the hydroxyapatite surface with adsorbed amino acid moleculesto obtain the optimum substrate/adsorbate structures and interaction energies. Wehave also used DFT to investigate the binding of a series of representativepeptides containing hydrophobic side groups (proline), uncharged polar sidegroups (glycine and hydroxyproline), and charged polar side groups (lysine andhydroxylysine) to the hydroxyapatite (0001) and (0110) surfaces. This selectionof adsorbates has given us the opportunity to study separately the interactions ofthe carboxylic acid and amine functional groups, as well as the effect ofhydroxylation and the charges of the side group, on the strength of interactionwith the surfaces.We have also investigated the same systems in an aqueous environment usingclassical molecular dynamics simulation, where we have calculated the energies and geometries of adsorption of the peptide at the surfaces of hydroxyapatite incompetition with pre-adsorbed water. Finally, we have studied the onset ofnucleation of the hydroxyapatite mineral at an entire collagen molecule in aqueoussolution." @default.
- W181887079 created "2016-06-24" @default.
- W181887079 creator A5061611104 @default.
- W181887079 date "2010-03-28" @default.
- W181887079 modified "2023-09-27" @default.
- W181887079 title "A computational investigation of the interaction of the collagen molecule with hydroxyapatite" @default.
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