Berlin 2005 – wissenschaftliches Programm

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AKB: Biologische Physik

AKB 200: Poster Session II

AKB 200.42: Poster

Dienstag, 8. März 2005, 17:00–19:00, Poster TU C

Molecular dynamics simulations of aquaporin channels — •Jochen Hub und Bert de Groot — Max-Planck-Institut für biophysikalische Chemie, Computational Biomolecular Dynamics Group, Am Fassberg 11, 37077 Göttingen

Aquaglyceroporins (AQPs) constitute a large family of integral membrane proteins that facilitate efficient and specific passive permeation of water and/or small alcohols across biological membranes in response to osmotic gradients. Members of these channels have been found in organisms ranging from bacteria to mammals. In humans they are expressed in tissues as diverse as kidney, red blood cells, brain, and eye lens.

Within the last years substantial progress has been made in understanding the permeation mechanism through AQPs, however questions regarding their selectivity for different solutes remain challenging.

We present real time" molecular dynamics simulations of permeation through a recently discovered AQP channel in the malaria parasite Plasmodium falciparum (PfAQP). PfAQP shows the unusual behavior of high water and glycerol permeation which makes it an interesting target to investigate the molecular mechanisms of channel selectivity.

Since glycerol uptake via PfAQP is essential for the biogenesis of the parasite’s glycerolipids, the long term focus is the design of a specific inhibitor for PfAQP as a novel potential anti-malaria agent.