Modelling the structure and properties of natural bone

该提案将开拓一个新的和令人兴奋的领域，在生物材料化学和组织工程，利用计算材料科学的新发展，以实现基本的，定量的了解天然骨的结构和性能。天然骨材料是一种高度分层的蛋白质-矿物质复合物，含有纳米级矿物质血小板（主要是磷酸钙）、蛋白质基质（主要是胶原蛋白）和水。虽然矿物相和（湿）蛋白质具有非常不同的特性-矿物是硬的和脆的，而蛋白质是更软和更坚韧-复合材料结合了两种成分的最佳特性：刚度和韧性。这种不寻常的材料特性组合提供了刚性和抗断裂性，深入了解潜在的界面结构和特性显然有助于设计更好的复合材料。该项目将在原子尺度上研究胶原蛋白与磷酸盐矿物的相互作用，其作为天然骨组织的主要成分是用于生物医学应用的各种类型的复合生物材料的重要组分，因此是当前生物医学中的重要问题，材料和生命科学研究以及与组织工程和医疗植入技术相关。该项目将特别关注胶原蛋白与磷酸盐材料表面特征的分子相互作用以及胶原蛋白在磷灰石成核和生长过程中的模板作用。因此，该项目的成果将是对蛋白质和矿物质相在确定复合骨材料性质中的作用的定性和定量理解。

This proposal will pioneer a new and exciting field in biomaterials chemistry and tissue engineering by exploiting new developments in computational materials science in order to achieve fundamental, quantitative understanding of the structure and properties of natural bone. Natural bone material is a highly hierarchical protein-mineral composite, containing nano-sized mineral platelets (predominantly calcium phosphates), a protein matrix (predominantly collagen) and water. Although the mineral phase and the (wet) protein have very different properties - the mineral is stiff and brittle, while the protein is much softer and tougher - the composite combines the optimal properties of both components: the stiffness and the toughness. This unusual combination of material properties provides both rigidity and resistance against fracture, and an in-depth understanding of the underlying interfacial structures and properties would clearly help in the design of better composite materials.The project will investigate at the atomic scale the interaction of the collagen protein with the phosphate mineral, which as the major constituent of natural bone tissue is an important component of various classes of composite bio-materials for bio-medical applications - hence an important issue in current bio-materials and life sciences research as well as being relevant to tissue engineering and medical implant technologies. The project will concentrate particularly on the molecular interaction of the collagen with surface features of the phosphate material and the templating role of the collagen in the apatite nucleation and growth process. The outcome of the project will thus be a qualitative and quantitative understanding of the role of the protein and mineral phases in determining the properties of the composite bone material.