Atomistic and continuum modeling of mechanical properties of collagen: Elasticity, fracture, and self-assembly
Atomistic and continuum modeling of mechanical properties of collagen: Elasticity, fracture, and self-assembly
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DOI：
10.1557/jmr.2006.0236
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发表时间：
2006-08-01
影响因子：
2.7
通讯作者：
Buehler, Markus J.
中科院分区：
文献类型：
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作者：
Buehler, Markus J.
我们报告了原胶原分子在不同类型的机械载荷（包括拉伸、压缩、剪切和弯曲）下的机械性能的研究。我们的模型可以预测单个原胶原分子和多肽的断裂强度，并且还可以量化原胶原分子之间的相互作用。原子模型预测原胶原分子 xi 的持久长度约为 23.4 毫米，接近实验测量值。我们的研究表明，为了描述大应变或超弹性特性，关键是要正确描述大键拉伸时的键行为和断裂过程，这些信息源于键的量子化学细节。我们使用完整的原子计算来推导原胶原分子介观珠弹簧模型的参数。我们证明介观模型使人们能够研究原胶原纤维的有限温度、长期尺度行为，说明不同分子长度的溶剂化原胶原分子的动力学。
We report studies of the mechanical properties of tropocollagen molecules under different types of mechanical loading including tension, compression, shear, and bending. Our modeling yields predictions of the fracture strength of single tropocollagen molecules and polypeptides, and also allows for quantification of the interactions between tropocollagen molecules. Atomistic modeling predicts a persistence length of tropocollagen molecules xi approximate to 23.4 mm, close to experimental measurements. Our studies suggest that to describe large-strain or hyperelastic properties, it is critical to include a correct description of the bond behavior and breaking processes at large bond stretch, information that stems from the quantum chemical details of bonding. We use full atomistic calculations to derive parameters for a mesoscopic bead-spring model of tropocollagen molecules. We demonstrate that the mesoscopic model enables one to study the finite temperature, long-time scale behavior of tropocollagen fibers, illustrating the dynamics of solvated tropocollagen molecules for different molecular lengths.