title: Interaction of Charged Patchy Protein Models with Like-Charged Polyelectrolyte Brushes.
abstract: We study the adsorption of charged patchy particle models (CPPMs) on a thin film of a like-charged and dense polyelectrolyte (PE) brush (of 50 monomers per chain) by means of implicit-solvent, explicit-salt Langevin dynamics computer simulations. Our previously introduced set of CPPMs embraces well-defined one- and two-patched spherical globules, each of the same net charge and (nanometer) size, with mono- and multipole moments comparable to those of small globular proteins. We focus on electrostatic effects on the adsorption far away from the isoelectric point of typical proteins, i.e., where charge regulation plays no role. Despite the same net charge of the brush and globule, we observe large binding affinities up to tens of the thermal energy, kBT, which are enhanced by decreasing salt concentration and increasing charge of the patch(es). Our analysis of the distance-resolved potentials of mean force together with a phenomenological description of all leading interaction contributions shows that the attraction is strongest at the brush surface, driven by multipolar, Born (self-energy), and counterion-release contributions, dominating locally over the monopolar and steric repulsions.
authors.affiliation: Institut für Physik, Humboldt-Universität zu Berlin , 12489 Berlin, Germany.|Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin , 14109 Berlin, Germany.|Multifunctional Biomaterials for Medicine, Helmholtz Virtual Institute , 14513 Teltow, Germany.
authors.forename: Cemil
authors.initials: C
authors.lastname: Yigit
authors.affiliation: Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin , 14109 Berlin, Germany.
authors.forename: Matej
authors.initials: M
authors.lastname: Kanduč
authors.affiliation: Institut für Physik, Humboldt-Universität zu Berlin , 12489 Berlin, Germany.|Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin , 14109 Berlin, Germany.|Multifunctional Biomaterials for Medicine, Helmholtz Virtual Institute , 14513 Teltow, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Ballauff
authors.affiliation: Institut für Physik, Humboldt-Universität zu Berlin , 12489 Berlin, Germany.|Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin , 14109 Berlin, Germany.|Multifunctional Biomaterials for Medicine, Helmholtz Virtual Institute , 14513 Teltow, Germany.
authors.forename: Joachim
authors.identifier: 0000-0001-6751-1487
authors.initials: J
authors.lastname: Dzubiella
mesh_terms: D003198:Computer Simulation; D004573:Electrolytes; D000071228:Polyelectrolytes; D011506:Proteins / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D004573:Electrolytes; D000071228:Polyelectrolytes; D011506:Proteins