The 7th National Conference on Computational Mechanics of Granular Materials in conjunction with The 4th International Symposium on Computational Particle Technology (CMGM-2024 & CPT-2024)

Among different species of biomaterials, silk fibroin and keratin have attracted great attention due to their superior mechanical properties such as high strength, high stretchability, biocompatibility, as well as their biodegradability.¹ They can be transformed into diverse morphologies, for example hydrogels, films, sponges, etc., so as to facilitate their wide applications as surgical sutures, medical textiles, tissue engineering scaffolds, drug carriers, biosensors, etc.² Recently, great efforts are demanded in order to understand and further enhance the mechanical properties of silk fibroin and keratin based materials on molecular level. In this study, we have carried out machine learning assisted largescale molecular dynamics simulations on different domains of silk and keratin protein. It was found that the mechanical properties of biomaterials could be tuned via tuning their structural properties, environmental conditions or hybrid with nanomaterials^3,4. Targeted mechanical properties of bioinspired materials or their composites could be achieved by tuning the structural characteristics of these materials and environmental conditions such as humidity, temperature, ions concentration, etc.³ Furthermore, the potential nanotoxicity of nanomaterials on human are also investigated for extending the applications of these biomaterials hybrid with nanomaterials on human body. These results provide in-depth understandings in molecular structure-mechanical property correlation in protein-nanomaterial interface, and will be providing a guideline to future design of bio-inspired materials for different applications including energy storage⁵, wearable devices², etc.


References

[1] Koh, L. D.; Cheng, Y.; Teng, C. P.; Khin, Y. W.; Loh, X. J.; Tee, S. Y.; Low, M.; Ye, E.; Yu, H., D.; Zhang, Y. W.; Han, M. Y. Structures, Mechanical Properties and Applications of Silk Fibroin Materials, Prog. Polym. Sci. 2015, 46, 86–110.
[2] Chen, G., Matsuhisa, N., Liu, Z., Qi, D., Cai, P., Jiang, Y., Wan, C., Cui, Y., Leow, W.R., Liu, Z., Gong, S., Zhang, K.-Q., Cheng, Y.*, Chen, X.*: Plasticizing Silk Protein for On-Skin Stretchable Electrodes. Adv. Mater. 2018, 1800129.
[3]Yin, C., Feng, L., Zhang, N., & Cheng, Y. How environmental factors affect the structural properties and biofunctions of keratin: A molecular dynamics study. Materials Today Communications. 2023, 34, 105254.
[4] Yin, C., Yu, L., Feng, L., Zhou, J. T., Du, C., Shao, X., & Cheng, Y. Nanotoxicity of two-dimensional nanomaterials on human skin and the structural evolution of keratin protein. Nanotechnology. 2024, 35, 22.
[5]Sun, J., Sun, Y., Oh, J.A.S., Gu, Q., Zheng, W., Goh, M., Zeng, K., Cheng, Y. and Lu, L. Insight into the structure-capacity relationship in biomass derived carbon for high-performance sodium-ion batteries. Journal of Energy Chemistry. 2021, 62, 497-504.
 

multiscale,molecular simulation,biomaterials