Monte Carlo simulations of polyion−macroion complexes. 1. Equal absolute polyion and macroion charges

Akinshina, A ORCID: and Linse, P 2002, 'Monte Carlo simulations of polyion−macroion complexes. 1. Equal absolute polyion and macroion charges' , Macromolecules, 35 (13) , pp. 5183-5193.

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Intermolecular structures of complexes formed between a charged polymer and a spherical and oppositely charged macroion have been studied by employing the primitive model solved by Monte Carlo simulations. The strong-complex case involving a polyion and a macroion with equal absolute charges and without small ions was considered. The influence of the polyion flexibility with a bare persistence length ranging from 7 to 1000 Å for four different systems characterized by different polyion linear charge densities and macroion sizes has been examined. Radial distributions, polyion bead complexation probabilities, loop, tail, and train characteristics, and energetic analysis have been performed. The strongest and most compact complex, involving a collapsed polyion wrapping the macroion, was formed for a semiflexible chain. As the stiffness was increased, this state was transformed into a range of different structures comprising “tennis ball seam”-like, solenoid, multiloop (“rosette”), and single-loop arrangements as well as structures involving only a single polyion-macroion contact region.

Item Type: Article
Schools: Schools > School of Environment and Life Sciences > Biomedical Research Centre
Journal or Publication Title: Macromolecules
ISSN: 0024-9297
Funders: Swedish National Research Council (NFR)
Depositing User: A Akinshina
Date Deposited: 17 Feb 2017 08:52
Last Modified: 10 Jan 2018 21:50

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