共价交联胶原蛋白三螺旋流变特性的计算机模拟
In silico modeling of the rheological properties of covalently crosslinked collagen triple helices
摘要：
基于天然聚合物的仿生水凝胶是一类很有前途的生物材料，其模拟生物组织的天然细胞外基质并为细胞附着、增殖和分化提供线索。为了提供一个上游的方法来指导后续的实验设计，本研究的目的是引入一个数学模型，描述了基于共价交联的胶原蛋白三螺旋的水凝胶系统的流变特性。鉴于它们的组织，这种凝胶表现出有限的胶原成束，这不能通过现有的原纤维网络模型来描述。这里提出的模型将胶原蛋白三股螺旋视为离散的半柔性聚合物，允许完全访问网络微观结构的指标，并应提供与这种多功能材料的发展相关的参数空间的全面理解。三螺旋水凝胶网络实验获得通过反应的I型胶原与芳香族和脂肪族二酸。从线性剪切流变测试中发现复数模量G*，并与模型预测进行定量比较。来自计算模型的计算机模拟数据成功地描述了水凝胶储能模量的实验趋势，其中（i）交联反应期间胶原三螺旋的浓度或（ii）在所得水凝胶网络中引入的交联链段的类型。这种方法可能会铺平道路的仿生三螺旋胶原蛋白系统的合理设计与控制的多功能性的一步变化。
英文摘要：
Biomimetic hydrogels based on natural polymers are a promising class of biomaterial, mimicking the natural extra-cellular matrix of biological tissues and providing cues for cell attachment, proliferation and differentiation. With a view to providing an upstream method to guide subsequent experimental design, the aim of this study was to introduce a mathematical model that described the rheological properties of a hydrogel system based on covalently crosslinked collagen triple helices. In light of their organization, such gels exhibit limited collagen bundling that cannot be described by existing fibril network models. The model presented here treats collagen triple helices as discrete semi-flexible polymers, permits full access to metrics for network microstructure, and should provide a comprehensive understanding of the parameter space associated with the development of such multi-functional materials. Triple helical hydrogel networks were experimentally obtained via reaction of type I collagen with both aromatic and aliphatic diacids. The complex modulus G* was found from rheological testing in linear shear and quantitatively compared to model predictions. In silico data from the computational model successfully described the experimental trends in hydrogel storage modulus with either (i) the concentration of collagen triple helices during crosslinking reaction or (ii) the type of crosslinking segment introduced in resulting hydrogel networks. This approach may pave the way to a step change in the rational design of biomimetic triple helical collagen systems with controlled multi-functionality.
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