Enhanced initial protein adsorption on engineered nanostructured cubic zirconia

Renat F Sabirianov, A. Rubinstein, Fereydoon Namavar

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

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.

Original languageEnglish (US)
Pages (from-to)6597-6609
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number14
DOIs
StatePublished - Apr 14 2011

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zirconium oxides
proteins
Adsorption
adsorption
Proteins
electrostatics
immobilization
Coulomb interactions
flat surfaces
Electrostatics
fragments
Immobilized Proteins
Atoms
simulated annealing
interactions
biocompatibility
zirconium oxide
adhesives
Simulated annealing
amino acids

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Enhanced initial protein adsorption on engineered nanostructured cubic zirconia. / Sabirianov, Renat F; Rubinstein, A.; Namavar, Fereydoon.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 14, 14.04.2011, p. 6597-6609.

Research output: Contribution to journalArticle

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