Biomedical Engineering Reference
In-Depth Information
To achieve this goal it is fundamental to understand the structure and properties of natural
bone at a molecular level and to investigate the chemical-physical interaction between
collagen and mineral phase comprising the bone composite.
This can only be achieved through the development and use of multiscale computational
methods that combine quantum, classical and continuum approaches enabling to study
chemical-physical-biological phenomena on large-scales both in space and time.
Regarding the study of the human bone, we believe that the key issues to be addressed by
computational science researchers in the coming years will be the study of the structure and
assembly of the collagen protein, the interaction at the molecular level of collagen with the
mineral apatite, and finally the structure and mechanical properties of collagen-apatite
composite.
As for the study of bioactive glasses, an important line of research that is developing in
different research groups located in different nations involves the characterization of the
chemical and physical properties and reactivity of the 45S5 Bioglass® surface.
However, it will be wise not to neglect the study of the effect of composition on the structure
and bioactivity of different systems and the study of the thermodynamics and crystallization
kinetics of crystalline phases that are well-known to affect the bioactivity of the glass.
Finally, the design of new bioactive glasses will also rely on a deep understanding of their
fracture mechanism and the prediction of important properties such as brittleness and
toughness, which determine the final use of glass.
4. Acknowledgment
The authors would like to thank the Distributed European Infrastructure for
Supercomputing Applications (DEISA) for allowing of computational resources under the
Extreme Computing Initiative (BIOGLASS Project). CINECA computing centre is also
kindly acknowledged.
Colleagues V. Bolis (Dip. DiSCAFF, University of Eastern Piedmont) and G. Martra (Dip.
Chimica IFM, University of Torino) are acknowledged for fruitful discussion and for
providing the HA samples, synthesized and kindly supplied by ISTEC-CNR (Faenza, Italy).
R. Dovesi, B. Civalleri and the CRYSTAL team (Dip. Chimica IFM, University of Torino) are
thanked for discussion and continuous support with the use of the code.
Part of the results on carbonated HA has been obtained by G. Ulian during his Master
Degree Thesis, entitled “DFT study of carbonated defect in hydroxyapatite”, 2010,
University of Torino.
5. References
Aina, V., Bonino, F., Morterra, C., Miola, M., Bianchi, C. L., Malavasi, G., Marchetti, M. &
Bolis, V. (2011) Influence of the Chemical Composition on Nature and Activity of
the Surface Layer of Zn-Substituted Sol−Gel (Bioactive) Glasses.
The Journal of
Physical Chemistry C,
Vol.115, No.5, pp.2196-2210, ISSN 1932-7447.
Astala, R. & Stott, M. J. (2005) First Principles Investigation of Mineral Component of Bone:
CO
3
Substitutions in Hydroxyapatite.
Chemistry of Materials,
Vol.17, No.16, pp.4125-
4133, ISSN 1520-5002.
Astala, R. & Stott, M. J. (2008) First-principles study of hydroxyapatite surfaces and water
adsorption.
Physical Review B,
Vol.78, No.7, pp.075427, ISSN 1550-235X.
