Self-assembling peptides (SAPs) are a promising class of biomaterials amenable to easy molecular design and functionalization. Despite their increasing usage in regenerative medicine, a detailed analysis of their biomechanics at the nanoscale level is still missing. In this work, we propose and validate, in all-atom dynamics, a coarse-grained model to elucidate strain distribution, failure mechanisms and biomechanical effects of functionalization of two SAPs when subjected to both axial stretching and bending forces. We highlight different failure mechanisms for fibril seeds and fibrils, as well as the negligible contribution of the chosen functional motif to the overall system rupture. This approach could lay the basis for the development of “more” coarse-grained models in the long pathway connecting SAP sequences and hydrogel mechanical properties.

中文翻译：

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探索自组装肽原纤维的力学性能和失效机制

自组装肽 (SAP) 是一类有前途的生物材料，易于进行分子设计和功能化。尽管它们在再生医学中的使用越来越多，但仍然缺少对其纳米级生物力学的详细分析。在这项工作中，我们在全原子动力学中提出并验证了一个粗粒度模型，以阐明两种 SAP 在承受轴向拉伸和弯曲力时的应变分布、失效机制和功能化的生物力学效应。我们强调了原纤维种子和原纤维的不同失效机制，以及所选功能基序对整个系统破裂的可忽略不计的贡献。