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Free Energy of Cofactors at the Quinone-QA Site of the Photosynthetic Reaction Center of Rhodobacter sphaeroides Calculated by Minimizing the Statistical Error

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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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Citation

Muegge, I., Ermler, U., Fritzsch, G., & Knapp, E. W. (1995). Free Energy of Cofactors at the Quinone-QA Site of the Photosynthetic Reaction Center of Rhodobacter sphaeroides Calculated by Minimizing the Statistical Error. The Journal of Physical Chemistry, 99(51), 17917-17925. doi:10.1021/j100051a017.


Cite as: http://hdl.handle.net/21.11116/0000-0007-6EBC-B
Abstract
The free energy difference of the binding of benzoquinones and naphthoquinones at the QA site of the photosynthetic reaction center from Rhodobacter sphaeroides immersed in water and hexane is calculated and compared with experimental values. The water-to-hexane solvent-transfer free energies are also calculated. An improved thermodynamic perturbation technique with double-wide sampling is employed which takes the asymmetry of the distribution of data into account and minimizes the statistical error by using optimal midpoints. Dependencies on different atomic partial charges and different degrees of solvation are discussed.