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The 2nd Biosupercomputing Symposium

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Simulations of lipid nano-containers mimicking primitive cells

Prof. Siewert Jan Marrink
Head of the MD group, Department of Biophysical Chemistry, University of Groningen

Mechano-sensitive channels are ubiquitous membrane proteins that are activated in response to increasing tension in the lipid membrane. They facilitate a sudden, non-selective release of solutes and water that safe-guards the integrity of the cell in hypo- or hyper-osmotic shock conditions. These channels and their engineered mutants form a promising class of controllable gates in bio-mimetic nanotechnology applications. In this talk I will report on simulations of the rapid release of content from a pressurised liposome through a particular mechano-sensitive protein channel, MscL, embedded in the liposomal membrane. I will show that such a nano-valve is able to relax the liposome, stressed to the point of bursting, in a matter of microseconds. We map the full activation/de-activation cycle of MscL in near-atomic detail, and are able to quantify the rapid decrease in liposomal stress as a result of channel activation. Our study provides a computational tool which opens the way to contribute to the rational design of functional nano-containers and to study the origin of cellular life.

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