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

ABSTRACT: 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 addi

SUBMITTER: Haskew MJ 

PROVIDER: S-EPMC8717555 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature