A Computational Study of Bio-Mineralisation: Nucleation and Growth of Bone Material on Biological Templates

The project will develop and apply state-of-the-art computational methods in a new programme of research into fundamental aspects of the nucleation and growth at biological templates of the major natural mammalian bone and tooth material hydroxy-apatite CaIc(PO,)e(OH)2 - a field which is at the interface of materials chemistry and life sciences. As apatite is a possible candidate in the manufacture of artificial bones, the effect of solvent composition on crystal nucleation and the presence of solvated ions on the mineral growth behaviour and morphology will be investigated. However, the most significant morphological control in biological situations is found to occur through the employment of organic templating molecules and we propose to concentrate on the effects of different templates on the controlled formation of distinct mineral phases and crystal habits. The focus of the research will thus be on (ii) nucleation of calcium phosphates in simulated blood plasma; (b) the effect of solvated electrolytes on apatite crystal growth; and (iii) the r6le of biological templates in controlling the phase, orientation and crystal habit of the apatite mineral. In a wider context, the research outlined in this proposal will supply a detailed insight into the major factors by which organic templates affect nucleation of preferential crystal phases and control directed growth, which will aid our understanding of in vivo bio-mineralisation. The proposed research is timely, combining aspects of both fundamental research in the bio-materials science of bone and tooth components as well as bio-mineralisation processes for bio-mimetic applications generally.