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Berlin 2008 – scientific programme

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BP: Fachverband Biologische Physik

BP 26: Posters II

BP 26.37: Poster

Thursday, February 28, 2008, 17:00–19:30, Poster A

Computational studies of the visual pigment rhodopsin — •Minoru Sugihara1,2, Peter Entel1, and Volker Buss21Theoretical Low-Temperature Physics, University of Duisburg-Essen — 2Theoretical Chemistry, University of Duisburg-Essen

Rhodopsin, the visual pigment in the vertebrate eye, is one of the prototypical G-protein-coupled receptors (GPCRs), which are responsible for signal transduction in mammalian cells. Like all membrane proteins, GPCRs are difficult to crystalize and no high-resolution structure of any GPCRs was known until 2000. There are now five structures of the rhodopsin dark state deposited with the Protein Data Bank and the resolution was extended to 2.2 angstrom [1], however it is still insufficient to unequivocally define the functionally important parts like the chromophore. In this work we address the chromophore geometries in rhodopsin and the first photo-intermediate, bathorhodopsin, by applying quantum mechanical / molecular mechanical (QM/MM) methodolgy based on the X-ray crystal structures [1,2,3]. Based on the calculated chromophore geometries, the spectral tuning mechanisms of the chromophore is discussed [2,4].

[1] Okada, T.; Sugihara, M.; Bondar, A.-N.; Elstner, M.; Entel, P.; Buss, V. J. Mol. Biol. 2004, 342, 571. [2] Schreiber, M.; Sugihara, M.; Okada, T.; Buss, V. Angew. Chem. 2006, 45, 4274. [3] Sugihara, M.; Hufen, J.; Buss, V. Biochemistry 2006, 45, 801. [4] Sekharan, S.; Sugihara, M.; Buss, V. Angew. Chem. Int. Ed. 2007, 46, 269.

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