Berlin 2008 – wissenschaftliches Programm

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SYMP: Symposium Computational Soft matter physics

SYMP 2: Computational soft matter physics

SYMP 2.5: Hauptvortrag

Donnerstag, 28. Februar 2008, 16:00–16:30, H 0105

Fragments of a computational cell: mesoscopic simulations of soft matter — •Julian C. Shillcock — MEMPHYS - Center for Biomembrane Physics, University of Southern Denmark, Odense, Denmark

As computer power increases, it becomes possible to build complex and realistic computational models of cellular processes. Vesicle fusion has recently been intensively studied using a variety of simulation techniques ranging from atomistic Molecular Dynamics to self-consistent field theory. Whereas continuum models of the fusion pathway assume that the membranes pass through known shapes and transitions, simulations allow the membranes to adopt whatever shapes and structures minimise their free energy. Quite distinct techniques, such as Monte Carlo and Molecular Dynamics simulations, have revealed common features in the fusion process, giving confidence that the observed molecular rearrangements are not simply artifacts of the models. Having established that vesicle fusion can be observed in simulations, the next stage is to extend the models to capture more features of biological systems. Computational membrane models are now sophisticated enough to allow the "sculpting" of membranes into crypts or microvilli, to study the diffusion and reactions of particles diffusing within these confined volumes, and to follow the translocation of rigid nanoparticles across a membrane. In the latter process, which may be important for investigating the toxicity of nanomaterials, the shape and interactions of the nanoparticles determine the efficiency of the translocation process. We present results showing that computational models of membranes are not only structurally similar to biological membranes, but can also be used to study dynamic processes such as fusion, endocytosis, invagination, and the interactions of synthetic nanoparticles with membranes.