title: Density functional theory for encapsidated polyelectrolytes: a comparison with Monte Carlo simulation.
abstract: Genome packaging inside viral capsids is strongly influenced by the molecular size and the backbone structure of RNA∕DNA chains and their electrostatic affinity with the capsid proteins. Coarse-grained models are able to capture the generic features of non-specific interactions and provide a useful testing ground for theoretical developments. In this work, we use the classical density functional theory (DFT) within the framework of an extended primitive model for electrolyte solutions to investigate the self-organization of flexible and semi-flexible linear polyelectrolytes in spherical capsids that are permeable to small ions but not polymer segments. We compare the DFT predictions with Monte Carlo (MC) simulation for the density distributions of polymer segments and small ions at different backbone flexibilities and several solution conditions. In general, the agreement between DFT and MC is near quantitative except when the simulation results are noticeably influenced by the boundary effects. The numerical efficiency of the DFT calculations makes it promising as a useful tool for quantification of the structural and thermodynamic properties of viral nucleocapsids in vivo and at conditions pertinent to experiments.
authors.affiliation: Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521, USA.
authors.forename: Zhehui
authors.initials: Z
authors.lastname: Jin
authors.forename: Jianzhong
authors.initials: J
authors.lastname: Wu
mesh_terms: D004573:Electrolytes / Q000737:chemistry; D009010:Monte Carlo Method; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D004573:Electrolytes; D011108:Polymers