title: Topological effects on capsomer-polyion co-assembly.
abstract: On the basis of a T = 1 icosahedral capsid model, the capsomer-polyion co-assembly process has been investigated by molecular dynamics simulations using capsomers with different net charge and charge distribution as well as linear, branched, and hyper-branched polyions. The assembly process was characterized in terms of the time-dependent cluster size probabilities, averaged cluster size, encapsulation efficiency, and polyion extension. The kinetics of the capsid formation displayed a two-step process. The first one comprised adsorption of capsomers on the polyion, driven by their electrostatic attraction, whereas the second one involved a relocation and/or reorientation of adsorbed capsomers, which rate is reduced upon increasing electrostatic interaction. We found that increased polyion branching facilitated a more rapid encapsulation process towards a higher yield. Moreover, the hyper-branched polyions were entirely encapsulated at all polyion-capsid charge ratios considered.
authors.affiliation: Physical Chemistry, Department of Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden.
authors.forename: Ran
authors.initials: R
authors.lastname: Zhang
authors.affiliation: Physical Chemistry, Department of Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden.
authors.forename: Per
authors.initials: P
authors.lastname: Linse
mesh_terms: D000327:Adsorption; D002213:Capsid / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D007700:Kinetics; D008081:Liposomes / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties; D014780:Viruses / Q000737:chemistry*
chemical_list: D007477:Ions; D008081:Liposomes