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LMU München
Fakultät für Physik

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(c) 2002 BMO

Vibrational spectra or the retinal chromophore of bacteriorhodopsin
(Virtual Single Molecule Spectroscopy in Condensed Phase)

The protein Bacteriorhodopsin (BR) acts as a light-driven proton pump in the purple membrane of halobacterium salinarum. The retinal chromophore converts the energy of an absorbed photon into a proton gradient across the membrane. In order to understand the mechanisms, by which the protonated Schiff base of retinal effects this energy coupling in the protein environment, one has to know the structure assumed by the chromophore in the binding pocket. For this purpose the resolution provided by X-ray crystallography is insufficient.

To evaluate the quality of the various structural BR models obtained by crystallography we calculate the corresponding vibrational spectra of the chromophoreby QM/MM methods. A comparison of calculated spectra with results of FTIR and Raman spectroscopy (see group of Friedrich Siebert, Univ. Freiburg) allows to judge subtle (however important) details of the proposed X-ray structures.


Previous coworkers:  Paul Tavan
Gerald Mathias
Michael Großjean
Galina Babizki


Publications:  "The infra-red spectra of the retinal chromophore in bacteriorhodopsin calculated by a DFT/MM approach"
Galina Babitzki, Gerald Mathias, Paul Tavan
J. Phys. Chem. B 113, 10496-10508 (2009).
Details

"Structural investigation of bacteriorhodopsin and some of its photoproducts by polarized FTIR-difference spectroscopy and photoselection"
K. Fahmy, F. Siebert, P. Tavan
Biophys. J. 60: 989-1001, 1991
Details

"Quantumchemical vibrational analysis of the retinal chromophore of bacteriorhodopsin"
M.F. Großjean, P. Tavan, K. Schulten
J. Phys. Chem. 94: 8059-8069, 1990
Details

"The photoisomerization in bacteriorhodopsin studied by FTIR linear dichroism and photoselection experiments combined with quantumchemical theoretical analysis"
K. Fahmy, M.F. Großjean, F. Siebert, P. Tavan
J. Mol. Struct. 214: 257-288, 1989
Details

"Can normal mode analysis reveal the geometry of the L550 chromophore of bacteriorhodopsin?"
M.F. Großjean, P. Tavan, K. Schulten
Eur. Biophys. J. 16: 341-349
Details

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Letzte Änderung: 2024-06-17 21:32