Regensburg 2016 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 23: Posters - Protein Structure and Dynamics

BP 23.5: Poster

Montag, 7. März 2016, 17:30–19:30, Poster C

Particle-based computer simulations of protein self-assembly in shear flow — •Fabian B. Fuchs, Nikolas Schnellbächer, and Ulrich S. Schwarz — University of Heidelberg, BioQuant, ITP

Many proteins self-assemble into supramolecular complexes, with examples ranging from small signaling complexes through clathrin coats or viral capsids to large scale cytoskeletal structures like actin networks or the mitotic spindle. Many of them, most prominently the viral capsids, can also be studied outside the cellular context. As an important step towards more complex environments, here we study protein self-assembly in hydrodynamic flow. To include hydrodynamic interactions, we have developed a novel hybrid algorithm embedding proteins in an explicit solvent. The proteins are propagated using molecular dynamics with protein reactions being implemented through reactive patches on their surface. The solvent is realized using Multi Particle Collision Dynamics (MPCD). As paradigmatic examples with anisotropic intermediates, we examine the assembly of rods and rings as a function of concentration, shear flow and binding rate constants.