Atomistic Simulation of Water Incorporation and Mobility in Bombyx mori Silk Fibroin

• Published in: ACS omega Vol. 6; no. 51; pp. 35494 - 35504
• Main Authors: Haskew, Mathew John, Deacon, Benjamin, Yong, Chin Weng, Hardy, John George, Murphy, Samuel Thomas
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 28.12.2021
• ISSN: 2470-1343; 2470-1343
• DOI: 10.1021/acsomega.1c05019

Bombyx mori silk fibroin (SF) is a biopolymer that can be processed into materials with attractive properties (e.g., biocompatibility and degradability) for use in a multitude of technical and medical applications (including textiles, sutures, drug delivery devices, tissue scaffolds, etc.). Utilizing the information from experimental and computational SF studies, a simplified SF model has been produced (alanine–glycine [Ala–Gly] n crystal structure), enabling the application of both molecular dynamic and density functional theory techniques to offer a unique insight into SF-based materials. The secondary structure of the computational model has been evaluated using Ramachandran plots under different environments (e.g., different temperatures and ensembles). In addition, the mean square displacement of water incorporated into the SF model was investigated: the diffusion coefficients, activation energies, most and least favorable positions of water, and trajectory of water diffusion through the SF model are obtained. With further computational study and in combination with experimental data, the behavior/degradation of SF (and similar biomaterials) can be elucidated. Consequently, greater control of the aforementioned technologies may be achieved and positively affect their potential applications.