title: Packaging of a flexible polyelectrolyte inside a viral capsid: effect of salt concentration and salt valence.
abstract: The effect of salt on the location and structure of a flexible polyelectrolyte confined inside a viral capsid and the Donnan equilibrium of the salt across the capsid have been examined using a coarse-grained model solved by Monte Carlo simulations. The polyelectrolyte was represented by a linear jointed chain of charged beads, and the capsid was represented by a spherical shell with embedded charges. At low salt concentration, the polyelectrolyte was strongly adsorbed onto the inner capsid surface, whereas at high salt concentration it was located preferentially in the central part of the capsid. Under the condition of equal Debye screening length, the electrostatic screening increased as the valence of the polyelectrolyte counterion was increased. The distribution of the small cations and anions was unequal across the capsid. An excess of polyelectrolyte counterions occurred inside the capsid, and the excess increased with the salt concentration. A simplified representation of the small ions through the use of the screened Coulomb potential provided only a qualitatively correct picture; the electrostatic screening originating from the small ions was exaggerated.
authors.affiliation: Physical Chemistry 1, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden.
authors.forename: Daniel George
authors.initials: DG
authors.lastname: Angelescu
authors.forename: Joakim
authors.initials: J
authors.lastname: Stenhammar
authors.forename: Per
authors.initials: P
authors.lastname: Linse
mesh_terms: D002213:Capsid / Q000737:chemistry*; D004573:Electrolytes / Q000737:chemistry; D008956:Models, Chemical; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry; D012492:Salts / Q000737:chemistry
chemical_list: D004573:Electrolytes; D011108:Polymers; D012492:Salts