caa a22 4500 463232364 CHVBK 20180405153246.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10853-007-1586-x doi (NATIONALLICENCE)springer-10.1007/s10853-007-1586-x Towards an atomistic understanding of apatite-collagen biomaterials: linking molecular simulation studies of complex-, crystal- and composite-formation to experimental findings [Elektronische Daten] [Dirk Zahn, Oliver Hochrein, Agnieszka Kawska, Jürgen Brickmann, Rüdiger Kniep] 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. Springer Science+Business Media, LLC, 2007 Zahn Dirk Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut Hochrein Oliver Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut Kawska Agnieszka Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut Brickmann Jürgen Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstraße 20, 64287, Darmstadt, Germany aut Kniep Rüdiger Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut Journal of Materials Science Springer US; http://www.springer-ny.com 42/21(2007-11-01), 8966-8973 0022-2461 42:21<8966 2007 42 10853 https://doi.org/10.1007/s10853-007-1586-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1586-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zahn Dirk Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut NATIONALLICENCE 700 1- Hochrein Oliver Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut NATIONALLICENCE 700 1- Kawska Agnieszka Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut NATIONALLICENCE 700 1- Brickmann Jürgen Eduard-Zintl-Institut für Anorganische und Physikalische Chemie, Technische Universität Darmstadt, Petersenstraße 20, 64287, Darmstadt, Germany aut NATIONALLICENCE 700 1- Kniep Rüdiger Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/21(2007-11-01), 8966-8973 0022-2461 42:21<8966 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer