磷灰石晶体构型及其与生物分子相互作用的计算模拟研究  

Computer Simulation Studies on Apatite Crystal and Its Interaction with Biologic Molecules

作　　者：沈娟[1] 金波[1] 蒋琪英[1] 钟国清[1] 霍冀川[1] 

机构地区：[1]西南科技大学生物质材料教育部工程研究中心,绵阳621010

出　　处：《化学进展》2012年第5期737-746,共10页Progress in Chemistry

基　　金：国家自然科学基金项目(No.50972096);西南科技大学博士启动基金项目(No.10zx7118);四川省非金属复合与功能材料重点实验室开放基金项目(No.10ZXFK18;10ZXFK32)资助

摘　　要：生物磷灰石是动物和人体骨骼及牙釉质的主要无机矿物成分,磷灰石矿物晶体的组成和结构影响了骨及牙釉质的机械强度和生理功能。羟基磷灰石空间群的确定一直存在争议,其中羟基存在两种不同排列方式,使得其具有六方和单斜两种晶相。另外,磷灰石晶体结构中的类质同象替换,影响了其结构、物理和化学特性。本文综述了计算机模拟方法在原子及分子水平上对磷灰石晶体的空间群确定、磷灰石替代机制、小分子及生物大分子相互作用的研究,对磷灰石晶体化学、界面化学及开发生物材料的深入研究具有一定的科学意义和较强的应用价值。Biological apatite is the main inorganic mineral component of animal and human bone and tooth enamel,moreover apatite mineral composition and structure affect on the bone and tooth enamel mechanical strength and physiological behavior.The structure of hydroxyapatite（HAP） has proved more difficult to resolve,two different hydroxyl arrangements may occur in HAP resulting in hexagonal and monoclinic structures.Extensive isomorphic substitutions may greatly affect the properties of this mineral.In the paper,computational methods are well placed to calculate at the atomic level the geometry and relative energies of the various possible hydroxy groups in apatite,and they have been employed to study the uptake and distribution of small molecule or biomacromolecule in the hydroxyapatite.Application of computer simulation at the atomic level to investigate apatites,especially HAP,is anticipated to provide a deeper understanding of crystal chemistry and interaction with biomacromolecules.These results offer a more comprehensive investigation of bio-apatite and perspective applications.

关 键 词：磷灰石 晶体结构 替代 计算化学 

分 类 号：O641.3[理学—物理化学] O641.121[理学—化学]