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Protein Functionalized Diamond Surfaces in a Water Solvent – A Theoretical Approach
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]

In order to improve the performances of a diamond-based implant material, surface functionalization with different proteins is a promising approach. The main goal of the present study has been to theoretically investigate the diamond functionalization by physisorption of different proteins onto different surface planes. The protein candidates selected are growth factors which can promote cell adhesion and growth, and subsequent vascularization surrounding the implanted materials. They include Bone Morphogenetic Protein 2 (BMP2), Vascular Endothelial Growth Factor (VEGF), Fibronectin (FN), and Angiopoietin (AGP). Moreover, it is well-known that diamond surface properties are strongly dependent on diamond surface planes and surface terminations. Therefore, the following two different diamond surface planes [diamond (100)-2x1 and diamond (111)], and four different kinds of terminations species (H, OH, COOH and NH2), where used in the present study. The results from force-field calculations show that the surface wettability is crucial for the protein adhesion onto the diamond surfaces, and the different proteins possess distinct preferences for diamond surface planes and terminations. For the identification of protein functionality, the atomic structures, in addition to corresponding electrostatic maps, were also visualized in the comparison of protein structures before and after adhesion to the diamond surfaces. It could be concluded that the protein structures and binding pocket electrostatic distributions are maintained as a result of the functionalization process, regardless of adhesion energy strength. These results provide a solid base for experimental protein functionalization of the diamond surfaces.  

Keyword [en]
Diamond, Functionalization, BMP2, Angiopoietin, Fibronectin, VEGF
National Category
Medical Materials Manufacturing, Surface and Joining Technology
Research subject
Chemistry with specialization in Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-236955OAI: oai:DiVA.org:uu-236955DiVA: diva2:765998
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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