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Issue 14, 2011
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Enhanced initial protein adsorption on engineered nanostructured cubic zirconia

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Motivated by experimentally-observed biocompatibility enhancement of nanoengineered cubic zirconia (ZrO2) coatings to mesenchymal stromal cells, we have carried out computational analysis of the initial immobilization of one known structural fragment of the adhesive protein (fibronectin) on the corresponding surface. We constructed an atomistic model of the ZrO2 nano-hillock of 3-fold symmetry based on Atom Force Microscopy and Transmission Electron Microscopy images. First principle quantum mechanical calculations show a substantial variation of electrostatic potential at the hillock due to the presence of surface features such as edges and vertexes. Using an implemented Monte Carlo simulated annealing method, we found the orientation of the immobilized protein on the ZrO2 surface and the contribution of the amino acid residues from the protein sequence to the adsorption energy. Accounting for the variation of the dielectric permittivity at the protein–implant interface, we used a model distance-dependent dielectric function to describe the inter-atom electrostatic interactions in the adsorption potential. We found that the initial immobilization of the rigid protein fragment on the nanostructured pyramidal ZrO2 surface is achieved with a magnitude of adsorption energy larger than that of the protein on the smooth (atomically flat) surface. The strong attractive electrostatic interactions are a major contributing factor in the enhanced adsorption at the nanostructured surface. In the case of adsorption on the flat, uncharged surface this factor is negligible. We show that the best electrostatic and steric fit of the protein to the inorganic surface corresponds to a minimum of the adsorption energy determined by the non-covalent interactions.

Graphical abstract: Enhanced initial protein adsorption on engineered nanostructured cubic zirconia

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Publication details

The article was received on 03 Nov 2010, accepted on 03 Feb 2011 and first published on 07 Mar 2011

Article type: Paper
DOI: 10.1039/C0CP02389B
Citation: Phys. Chem. Chem. Phys., 2011,13, 6597-6609
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    Enhanced initial protein adsorption on engineered nanostructured cubic zirconia

    R. F. Sabirianov, A. Rubinstein and F. Namavar, Phys. Chem. Chem. Phys., 2011, 13, 6597
    DOI: 10.1039/C0CP02389B

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