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计划中开发和应用最先进的计算方法，研究主要的天然哺乳动物骨骼和牙齿材料羟基磷灰石CaIC(PO)e(OH)2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交界处的领域。由于磷灰石可能是制造人工骨的候选材料，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貌的影响。然而，在生物情况下，最显著的形态控制是通过使用有机模板分子来进行的，我们建议集中于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，研究的重点将集中在(Ii)磷酸钙在模拟血浆中的成核；(B)溶剂化电解质对磷灰石晶体生长的影响；以及(Iii)生物模板在控制磷灰石矿物的物相、取向和结晶习性方面的作用。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择优晶相成核和控制定向生长的主要因素的详细见解，这将有助于我们对体内生物矿化的理解。拟议的研究是及时的，结合了骨和牙齿组件的生物材料科学的基础研究，以及一般用于仿生应用的生物矿化过程。

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.