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DY: Fachverband Dynamik und Statistische Physik
DY 35: Reaction-Diffusion Systems
DY 35.8: Talk
Thursday, April 3, 2014, 17:00–17:15, HÜL 186
Studying Protein Assembly with Brownian Dynamics of Patchy Particles: from Microscopic to Macroscopic Rates — •Heinrich Klein1 and Ulrich S. Schwarz1,2 — 1Institute for Theoretical Physics, Heidelberg University, Germany — 2BioQuant, Heidelberg University, Germany
Assembly of protein complexes is of high relevance for the functionality of many biological systems like virus shells, the nuclear pore complex or the actin cytoskeleton. Moreover, recent advances in the fabrication of colloidal particles with anisotropic reactivity (patchy particles) provide new opportunities to design self-assembling structures. Here we present a novel computational approach for the Brownian dynamics of patchy particles with fully reversible reactions satisfying detailed balance. Different particles stochastically associate and dissociate with microscopic reaction rates depending on their relative spatial positions. We show how macroscopic rates can be inferred from the microscopic rates and the diffusive properties of the assembly intermediates. As an instructive example, we study the assembly of a pentameric ring structure, for which we find excellent agreement between microscopic results and a macroscopic kinetic description without any adjustable parameters. In summary, we have developed a computational framework which accounts for both the diffusional and the reaction processes underlying protein assembly.