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

该项目将在一个新的研究项目中开发和应用最先进的计算方法，研究主要天然哺乳动物骨骼和牙齿材料羟基磷灰石CaIc(PO,)e(OH)2的生物模板的成核和生长的基本方面，这是一个处于材料化学和生命科学界面的领域。由于磷灰石是制造人工骨的可能候选材料，因此将研究溶剂组成对晶体成核的影响以及溶剂化离子的存在对矿物生长行为和形态的影响。然而，在生物情况下，最重要的形态控制是通过有机模板分子的使用发生的，我们建议集中研究不同模板对不同矿物相和晶体习性的控制形成的影响。因此，研究的重点将放在（ii）模拟血浆中磷酸钙的成核；(b)溶剂化电解质对磷灰石晶体生长的影响；生物模板对磷灰石矿物物相、取向和结晶习性的控制作用。在更广泛的背景下，本提案中概述的研究将提供对有机模板影响优先晶体相成核和控制定向生长的主要因素的详细见解，这将有助于我们理解体内生物矿化。提出的研究是及时的，结合了骨和牙齿成分的生物材料科学的基础研究以及仿生应用的生物矿化过程的各个方面。

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.