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Free Energy Computations on the Shift of the Special Pair Redox Potential:  Mutants of the Reaction Center of Rhodobacter sphaeroides

MPG-Autoren
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Ermler,  Ulrich       
Department of Molecular Membrane Biology, Max Planck Institute of Biophysics, Max Planck Society;

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Fritzsch,  Günter
Department of Molecular Membrane Biology, Max Planck Institute of Biophysics, Max Planck Society;

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Zitation

Apostolakis, J., Muegge, I., Ermler, U., Fritzsch, G., & Knapp, E. (1996). Free Energy Computations on the Shift of the Special Pair Redox Potential:  Mutants of the Reaction Center of Rhodobacter sphaeroides. Journal of the American Chemical Society, 118(15), 3743-3752. doi:10.1021/ja9535219.


Zitierlink: https://hdl.handle.net/21.11116/0000-0007-595A-1
Zusammenfassung
Shifts of the special pair redox potential of photosynthetic reaction centers of Rhodobacter sphaeroides for five different mutants are considered. The shifts are calculated by the method of free energy perturbation which is based on dynamics simulation data. The influence of the orientation and the torsion potential of the acetyl group on the shift of the redox potential is investigated and compared with recent results obtained by solving Poisson's equation. In the oxidized state of the special pair the acetyl group at DL reorients in the initial part of the dynamics simulation. As a consequence, the hydrogen bond with H(L168) breaks and the oxygen atom binds to the Mg2+ ion of DM. For the mutant FY(M197) there is evidence that the acetyl oxygen atom of DM binds to the Mg2+ ion of DL instead of forming a hydrogen bond with Y(M197)