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

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.

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 Creators:
Apostolakis, Joannis1, Author
Muegge, Ingo1, Author
Ermler, Ulrich2, Author                 
Fritzsch, Günter2, Author           
Knapp, E.W.1, Author
Affiliations:
1Fachbereich Chemie, Institut Für Kristallographie, Freie Universität Berlin, 14195 Berlin, Germany, ou_persistent22              
2Department of Molecular Membrane Biology, Max Planck Institute of Biophysics, Max Planck Society, ou_2068290              

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Free keywords: Chemical structure; Oxygen; Redox reactions; Noncovalent interactions; Ions
 Abstract: 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)

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Language(s): eng - English
 Dates: 1995-10-201996-04-171996-01-01
 Publication Status: Issued
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja9535219
 Degree: -

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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 118 (15) Sequence Number: - Start / End Page: 3743 - 3752 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870