title: Effects of polymer graft properties on protein adsorption and transport in ion exchange chromatography: a multiscale modeling study.
abstract: Multiscale simulation is used to study the adsorption of lysozyme onto ion exchangers obtained by grafting charged polymers into a porous matrix, in systems with various polymer properties and strengths of electrostatic interaction. Molecular dynamics simulations show that protein partitioning into the polymer-filled pore space increases with the overall charge content of the polymers, while the diffusivity in the pore space decreases. However, the combination of greatly increased partitioning and modestly decreased diffusion results in macroscopic transport rates that increase as a function of charge content, as the large concentration driving force due to enhanced pore space partitioning outweighs the reduction in the pore space diffusivity. Matrices having greater charge associated with the grafted polymers also exhibit more diffuse intraparticle concentration profiles during transient adsorption. In systems with a high charge content per polymer and a low protein loading, the polymers preferentially partition toward the surface due to favorable interactions with the surface-bound protein. These results demonstrate the potential of multiscale modeling to illuminate qualitative trends between molecular properties and the adsorption equilibria and kinetic properties observable on macroscopic scales.
authors.affiliation: Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22904, United States.
authors.forename: Joseph E
authors.initials: JE
authors.lastname: Basconi
authors.affiliation: Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22904, United States.
authors.forename: Giorgio
authors.initials: G
authors.lastname: Carta
authors.affiliation: Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22904, United States.
authors.forename: Michael R
authors.initials: MR
authors.lastname: Shirts
mesh_terms: D000327:Adsorption; D002852:Chromatography, Ion Exchange; D003911:Dextrans / Q000737:chemistry*; D004058:Diffusion; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D009038:Motion; D009113:Muramidase / Q000737:chemistry*; D016062:Porosity; D011487:Protein Conformation; D055672:Static Electricity
chemical_list: D003911:Dextrans; D009113:Muramidase