Berlin 2018 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 45: Charged Soft Matter, Polyelectrolytes and Ionic Liquids I
CPP 45.2: Vortrag
Mittwoch, 14. März 2018, 11:30–11:45, C 243
Dendritic polyelectrolytes and their interaction with proteins: Simulation perspective — •Rohit Nikam1,2, Xiao Xu1,2, Qidi Ran1, Matej Kanduč1, Rainer Haag3, Matthias Ballauff1, and Joachim Dzubiella1,2 — 1Institut für Weiche Materie und Funktionale Materialien, Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin, Germany — 2Institut für Physik, Humboldt-Universität zu Berlin, Newtonstr. 15, 12489 Berlin, Germany — 3Multifunctional Biomaterials for Medicine, Helmholtz Virtual Institute, Kantstr. 55, 14513 Teltow-Seehof, Germany
Dendritic polyelectrolytes constitute high potential drugs and carrier systems for biomedical purposes, yet their interaction modes with biomolecules have not been microscopically characterized. We investigate key electrostatic, hydration and structural features of dendritic polyglycerol sulfate (dPGS) and its interaction with biologically important serum proteins using molecular simulations complemented by isothermal titration calorimetry (ITC) and electrophoretic measurements. We demonstrate that the driving force for the strong complexation originates mainly from the release of only a few condensed counterions from dPGS upon binding. The binding constant shows surprisingly weak dependence on dPGS size (and bare charge) which can be explained by charge-renormalization effects and by the fact that the magnitude of the dominating counterion release mechanism is sensitive exclusively to the interfacial charge structure of the protein-specific binding patch. Our results open new perspectives for the rational design of charged polymeric drugs and carrier systems.