Coarse-grained Simulations of the Impact of Chain Length and Stiffness on the Formation and Aggregation of Polyelectrolyte Complexes.

ABSTRACT: Polyelectrolyte complexes formed from nucleic acids and synthetic polycations have been studied because of their potential in gene delivery. Coarse-grained molecular dynamics simulations are performed to examine the impact of chain length and polyanion stiffness on polyplex formation and aggregation. Polyplexes containing single polyanion chain fall into three structural regimes depending on polyanion stiffness: flexible polyanions form collapsed complexes, semiflexible polyanions form various morphologies including toroids and hairpins, and stiff polyanions form rod-like structures. Polyplex size generally decreases as polycation length increases. Aggregation (i.e., formation of complexes containing multiple polyanions) is observed in some simulations containing multiple polyanions and an

SUBMITTER: Gallops CE 

PROVIDER: S-EPMC9480279 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature