Towards an atomistic understanding of apatite–collagen biomaterials: linking molecular simulation studies of complex-, crystal- and composite-formation to experimental findings |
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Authors: | Dirk Zahn Oliver Hochrein Agnieszka Kawska Jürgen Brickmann Rüdiger Kniep |
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Affiliation: | 1.Max-Planck-Institut für Chemische Physik fester Stoffe,Dresden,Germany;2.Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,Technische Universit?t Darmstadt,Darmstadt,Germany |
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Abstract: | The investigation of the atomistic mechanisms of crystal nucleation constitutes a major challenge to both experiment and theory.
Understanding the underlying principles of composite materials formation represents an even harder task. For the investigation
of the mechanisms of crystal nucleation a profound knowledge of the ion–solvent and the ion–ion interactions in solution is
required. Studying biocomposites like fluorapatite–collagen materials, we must furthermore account for the biomolecules and
their effect on the growth process. Molecular simulation approaches directly offer atomistic resolution and hence appear particularly
suited for detailed mechanistic analyses. However, the computational effort is typically immense and for a long time the investigation
of crystal nucleation from atomistic simulations was considered as impossible. We therefore developed special simulation strategies,
which allowed to considerably extent the limitations of computational studies in this field. In combination with advanced
experimental investigations this provided new insights into the nucleation of biomimetic apatite–gelatin composites and the
mechanisms of hierarchical growth at the micro- and mesoscopic scale. Along this line, molecular simulation studies reflect
a powerful tool to achieve a profound understanding of the complex growth processes of apatite/collagen composites. Apart
from reviewing related work we outline future directions and discuss the perspectives of simulation studies for the investigation
of biomineralization processes in general. |
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