原胶原分子间的交联结构拉伸力学特性的量子化学计算模拟  

Quantum mechanics modeling of cross-link between collagen molecules

作　　者：钟红刚[1] 马晓慧[1] 袁小龙[1] 王存新[1] 

机构地区：[1]北京工业大学生命科学与生物工程学院

出　　处：《医用生物力学》2006年第2期120-124,共5页Journal of Medical Biomechanics

摘　　要：目的了解成骨过程胶原分子组装结构的力学特性;方法采用量子化学计算软件模拟骨I型胶原中的赖氨酸残基-羟赖氨酸残基醛缩交联结构的拉伸力-位移关系。结果模拟结果显示:拉伸力-位移曲线为非线性;初始能量优化后,连接结构分子体系两α碳原子间的起始距离(两端无约束)为10.05?,伸长率达到约130%后,有一个较明显的转折,之后曲线斜率明显高于其前半段;断裂时长度为16.05?;断裂时力值达到最大,为5622pN;断裂发生在羟赖氨酸残基α碳原子和β碳原子间的单键;结论该研究结果为I型胶原分子二元交联结构(bivalentcross-link)的拉伸力学特性提供了一种理论预测,有待实验确证。Objective To investigate the property of collagen molecule assembling during the bone formation when collagen molecules was excreted by osteoblasts; Methods Quantum Mechanics software Gaussian03 is applied in the modeling of the stretch force-length curves of the cross-link between tropocollagen. Results The curve obtained is non-linear, the start distance （energy optimized） of the two α carbon atoms is 10.05 A. When the length reaches 130% of the start length, be 13.05 A, an apparent turn appears on the force-length curve. The slope of the curve posterior to the turn is much greater than that of the anterior; The maximum length is 16.05 A when fracture take place; The stretch force reaches the highest value 5622 pN; Break take place between α carbon atom and β carbon atom of the hydroxylysine residue of the cross-link; Conclusion The mechanical characteristics of the cross-link predicted here by quantum mechanics modeling need experimental corroboration.

关 键 词：胶原分子交联 量子化学计算 模拟拉伸断裂 

分 类 号：R318.01[医药卫生—生物医学工程]