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Effect of diamond surface modification by biomolecular adhesion – a quantum mechanical study
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry.
(English)Manuscript (preprint) (Other academic)
Abstract [en]

The diamond material possesses very attractive properties, such as superior electronic properties (when doped), biocompatibility, chemical inertness, in addition to a controllable surface termination. All resulting (and interesting) properties of a terminated diamond surface, make it clear that surface termination is very important for especially those applications in which diamond can function in the field of implant materials.

The present theoretical work has been focused on the combined effect of diamond surface planes and termination, on the adhesion of important biomolecules for bone regeneration and vascularization [Arginine-Glycine-Aspartic acid (RGD), Chitosan, Heparin, Bone Morphogenetic Protein 2 (BMP2), Angiopoietin 1(AGP1), Fibronectin and Vascular Endothelial Growth Factor (VEGF)]. The calculated results, using predominantly force field calculations, show that the binding (non-covalent) of the biomolecules are in proportion with their molecular weights. Three groups of biomolecules were observed for both the diamond (100)-2x1 and (111) planes. The largest BMP2 molecule showed the strongest binding. The weakest binding was presented by the smaller polypeptides: RGD, Chitosan and Heparin. Finally, the third group, with adhesion energies somewhere in between the other two groups, included VEGF, Fibronectin and Angiopoietin. Moreover, the terminated diamond (111) surfaces were generally observed to display a larger binding of the biomolecules, relative to diamond (100)-2x1. In addition, a predominant variation in adhesion energy for the various termination species was observed for the various biomolecules within the present study.

Keyword [en]
Diamond; Theory; Biomolecules
National Category
Manufacturing, Surface and Joining Technology Medical Materials
Research subject
Chemistry with specialization in Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-236954OAI: oai:DiVA.org:uu-236954DiVA: diva2:765997
Projects
Vascubone
Funder
EU, FP7, Seventh Framework Programme, 242175
Available from: 2014-11-25 Created: 2014-11-25 Last updated: 2015-02-03
In thesis
1. Biomolecule Functionalization of Diamond Surfaces for Implant Applications - A Theoretical Study
Open this publication in new window or tab >>Biomolecule Functionalization of Diamond Surfaces for Implant Applications - A Theoretical Study
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Diamond is a promising material with unique chemical properties. In this thesis, nano-scale diamond quantum size effects were investigated using several chemical property indicators. The results show that the chemical properties are strongly dependent on size for film thicknesses smaller than 1 nm (1D), and for nanodiamond particle diameters less than 2 nm (3D). When the sizes exceed these ranges there are no longer any quantum effects.

The influence of surface termination coverage on the surface chemical properties has been calculated for the 2×1 reconstructed diamond (100) surface and for the diamond (111) surface. The terminating species included COOH and NH2 groups, which both are beneficial for the immobilization of biomolecules. The results of the calculations show that it is energetically possible to terminate the diamond surfaces up to 100% with NH2, while it is only possible to cover the surfaces up to 50% with COOH species. The reason for the latter result is most probably the larger sterical hindrance amongst the adsorbates. Both types of termination species were shown to influence the diamond surface electronic properties (e.g., HOMO/LUMO levels).

In order to extend the diamond utility for biomedical applications, especially implant design, interactions of various growth factors with the diamond surfaces were also simulated. For non-solvent diamond-biomolecule systems, the results show that adhesion affinities are strongly dependent on biomolecule molecular weights. When including a water based solvent in the systems, the results show good physisorption affinities between proteins and diamond. Proteins structures, before and after physisorption, were visualized, and further investigated with respect to electrostatic properties and functional groups. By comparing the biomolecular structural changes during the adhesion processes, it can be concluded that both the general structures, as well as the binding pocket structures, were kept intact after the adhesion to the diamond surfaces (regardless of the adhesion affinities). In addition, the surface electronic potential distributions were maintained, which indicate preserved biomolecule functionalities.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2015. 79 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1210
Keyword
Diamond, Biomolecules, Functionalization, VEGF, BMP2, Fibronectin, Chitosan, Heparin, RGD peptide, Angiopoietin, Theoretical
National Category
Medical Materials Theoretical Chemistry
Research subject
Chemistry with specialization in Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-236957 (URN)978-91-554-9118-5 (ISBN)
Public defence
2015-01-28, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Opponent
Supervisors
Projects
Vascubone
Available from: 2015-01-07 Created: 2014-11-25 Last updated: 2015-02-03

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