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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Poster: Biomaterials and Biopolymers

CPP 44.9: Poster

Wednesday, March 9, 2016, 18:15–21:00, Poster B2

Influence of Spacer Length and Flexibility on the Binding Affinity of Divalent Ligands — •Susanne Liese and Roland R. Netz — Freie Universität Berlin, Fachbereich Physik

We present a quantitative model for the binding of divalent ligand-receptor-systems. We study the influence of the ligand spacer length and flexibility on the overall binding affinity and derive general rules for the optimal ligand design. Therefor, we first compare different polymeric models and determine the probability to simultaneously bind to two neighboring receptor binding pockets. In a second step the binding affinity of divalent ligands in terms of the IC50-value is derived. We find that a divalent ligand has the potential to bind more efficient than its monovalent counterpart only, if the monovalent dissociation constant is lower than a critical value. This critical monovalent dissociation constant depends on the ligand-spacer length and flexibility as well as on the size of the receptor. Regarding the optimal ligand-spacer length and flexibility, we find that the average spacer length should be equal or slightly smaller than the distance between the receptor binding pockets and that the end-to-end spacer length fluctuations should be in the same range as the size of a receptor binding pocket.