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

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.

Automated summary

Utilizing information from experimental and computational studies, a simplified silk fibroin (SF) model has been created, enabling the application of molecular dynamic and density functional theory techniques to gain insight into SF-based materials. Evaluation of the computational model's secondary structure and water diffusion behavior provides important information for understanding the behavior of SF and similar biomaterials. Through further computational study and integration with experimental data, greater control over technologies related to SF may be achieved, impacting potential applications positively.