Regensburg 2013 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 2: Proteins
BP 2.11: Vortrag
Montag, 11. März 2013, 12:30–12:45, H44
Stochastic dynamics of direct and hierarchical virus capsid assembly — •Heinrich Klein1, Johanna Baschek1, and Ulrich S. Schwarz1,2 — 1Institute of Theoretical Physics, University of Heidelberg — 2Bioquant, University of Heidelberg
In order to replicate within their host, many viruses have developed self-assembly strategies for their capsids which are sufficiently robust as to be reconstituted in vitro. Models for virus self-assembly usually assume that the bonds leading to cluster formation have constant reactivity over the time course of assembly (direct assembly). In some cases, however, binding sites between the capsomers have been reported to be activated during the self-assembly process (hierarchical assembly).
Here we present a computational approach to study assembly of icosahedral viruses based upon the overdamped Langevin equation (Brownian dynamics)[1]. Hard spheres covered by reactive patches (patchy particles) serve as fundamental building units for the capsid. Hierarchical assembly is implemented by a switching in reactivity upon the formation of pentameric and hexameric rings. These substructures are considered key intermediates during the assembly.
Using computer simulations, we compare the efficiency of direct versus hierarchical assembly as function of association and dissociation rates. Our analysis shows for which molecular parameters hierarchical assembly schemes can outperform direct ones and suggests that viruses with high bond stability might prefer hierarchical assembly schemes.
[1] Johanna E. Baschek, Heinrich C. R. Klein and Ulrich S. Schwarz. BMC Biophysics 5:22, 2012.