Effect of Acetylation on the Nanofibril Formation of Chitosan from All-Atom De Novo Self-Assembly Simulations.

ABSTRACT: Chitosan-based materials have broad applications, from biotechnology to pharmaceutics. Recent experiments showed that the degree and pattern of acetylation along the chitosan chain modulate its biological and physicochemical properties; however, the molecular mechanism remains unknown. Here, we report, to the best of our knowledge, the first de novo all-atom molecular dynamics (MD) simulations to investigate chitosan's self-assembly process at different degrees and patterns of acetylation. Simulations revealed that 10 mer chitosan chains with 50% acetylation in either block or alternating patterns associate to form ordered nanofibrils comprised of mainly antiparallel chains in agreement with the fiber diffraction data of deacetylated chitosan. Surprisingly, regardless of the acetylation pa

SUBMITTER: Romany A 

PROVIDER: S-EPMC10856132 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature