Study on the Effect of Hydrogen Bonds on the Diffusion of Silk Fibroin Based on Molecular-dynamics Simulation

L Zheng and XW Jiang and QY Wang, TEXTILE BIOENGINEERING AND INFORMATICS SYMPOSIUM (TBIS) PROCEEDINGS, 2019, 103-110 (2019).

Silk has been widely used in various fields such as textiles and medicine because of its physical and chemical performance. The diffusion of silk has a great relationship with hydrogen bonds. For a more complete understanding of water absorption, the effects of hydrogen bonds on the diffusion of silk fibroin have been studied. In this paper, the molecular-dynamics method was used to simulate the conformation of silk fibroin molecules in aqueous solution, and the interaction mechanism of hydrogen bond network was analysed. The results indicate that the diffuse mechanism is different for rand coil and beta-sheet. When different residues form hydrogen bonds with water, they are provided to different receptors and donors. Silk fibroin molecules with more polar groups will likely have better diffusion properties.

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