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Modelling of EMR data for Fe2+(S=2) ions in a [2Fe-2S] cluster in the reduced ferredoxin

Treść / Zawartość
Identyfikatory
Warianty tytułu
Konferencja
Electron Magnetic Resonance Forum EMR-PL (2; 16-18.05.2013; Częstochowa-Hucisko, Poland )
Języki publikacji
EN
Abstrakty
EN
The modelling techniques employed in this study utilize structural data to enable correlation of EMR data – described by the spin Hamiltonian (SH) and optical spectroscopy data – described by the crystal field (CF) Hamiltonian. These techniques enable also to predict magnetic and spectroscopic properties of 3dN ions, especially 3d4 and 3d6 ions, in various systems. Specific applications are considered for [Fe2+ and Fe3+] binuclear centres in [2Fe-2S] cluster in the reduced ferredoxin and related biological molecules. The background for model calculations of the zero-field splitting (ZFS) parameters and/or crystal field parameters and the capabilities of the two major techniques used will be presented in the full paper. Here, we present preliminary results of the microscopic spin Hamiltonian (MSH) modelling for Fe2+ (3d6) ions in the reduced ferredoxin.
Czasopismo
Rocznik
Strony
347--350
Opis fizyczny
Bibliogr. 21 poz., rys.
Twórcy
autor
  • Institute of Physics, West Pomeranian University of Technology, 17 Piastów Ave., 70-310 Szczecin, Poland, Tel.: +48 91 449 4585, Fax: +48 91 449 4181
  • Institute of Physics, West Pomeranian University of Technology, 17 Piastów Ave., 70-310 Szczecin, Poland, Tel.: +48 91 449 4585, Fax: +48 91 449 4181
autor
  • Institute of Physics, West Pomeranian University of Technology, 17 Piastów Ave., 70-310 Szczecin, Poland, Tel.: +48 91 449 4585, Fax: +48 91 449 4181
Bibliografia
  • 1. Beinert H (2000) Iron-sulfur proteins: ancient structures, still full of surprises. J Biol Inorg Chem 5:2–15
  • 2. Beinert H, Holm RH, Münck E (1997) Iron-sulfur clusters: Nature’s modular, multipurpose structures. Science 277:653–659
  • 3. Berman HM, Westbrook J, Feng Z et al. (2000) The Protein Data Bank. Nucleic Acids Res 28:235–242, http://www.pdb.org
  • 4. Bertini I, Ciurli S, Luchinat C (1995) The electronic structure of FeS centers in proteins and models. A contribution to the understanding of their electron transferproperties. Struct Bond 83:1–53
  • 5. Bertrand P, Gayda J-P (1979) A theoretical interpretation of the variations of some physical parameters within the [2Fe-2S] ferredoxin group. Biochim Biophys Acta 579:107–121
  • 6. Bertrand P, Guigliarelli B, Gayda J-P, Peter B, Gibson JF (1985) A ligand-field model to describe a new class of 2Fe-2S clusters in proteins and their synthetic analogues. Biochim Biophys Acta 831:261–266
  • 7. Cammack R (1992) Iron-sulfur clusters in enzymes: themes and variations. Adv Inorg Chem 38:281–322
  • 8. Carrell CJ, Zhang H, Cramer WA, Smith JL (1997)Biological identity and diversity in photosynthesis and respiration: Structure of the lumen side domain of the chloroplast Rieske protein. Structure 5:1613–1625
  • 9. Cowan JA (1993) Inorganic biochemistry: An introduction. VCH Publishers, New York
  • 10. Gambarelli S, Mouesca J-M (2004) Correlation between the magnetic g-tensors and the local cysteine geometries for a series of reduced [2Fe-2S*] protein clusters. A quantum chemical density functional theory and structural analysis. Inorg Chem 43:1441–1451
  • 11. Gnutek P, Yang Z-Y, Rudowicz C (2009) Modeling local structure using crystal field and spin Hamiltonian parameters: the tetragonal FeK3+-OI 2− defect center in KtaO3 crystal. J Phys: Condens Matter 21:455402
  • 12. Iwata S, Saynovits M, Link TA, Michel H (1996) Structure of a water soluble fragment of the ‘Rieske’ iron-sulfur protein of the bovine heart mitochondrial cytochrome bc1 complex determined by MAD phasing at 1.5 Å resolution. Structure 4:567–579
  • 13. Link TA (1999) The structures of Rieske and Rieske-type proteins. Adv Inorg Chem 47:83–157
  • 14. Mason JR, Cammack R (1992) The electron transport proteins of hydroxylating bacterial dioxygenases. Annu Rev Microbiol 46:277–305
  • 15. Rudowicz C (1987) Concept of spin Hamiltonian, forms of zero field splitting and electronic Zeeman Hamiltonians and relations between parameters used in EPR. A critical review. Magn Reson Rev 13:1–89
  • 16. Rudowicz C, Gnutek P (2009) Modeling techniques for analysis and interpretation of electron magnetic resonance (EMR) data for transition ions at low symmetry sites in crystals. A primer for experimentalists. Physica B 404:3582–3593
  • 17. Rudowicz C, Qin J (2004) Can the low symmetry crystal (ligand) field parameters be considered compatible and reliable? J Lumin 110:39–64
  • 18. Rudowicz C, Sung HWF (2003) Comparative analysis of the microscopic spin-Hamiltonian expressions used for the non-Kramers Fe2+(3d6) ions with spin S=2 in reduced rubredoxin, desulforedoxin, and related systems. Physica B 337:204–220
  • 19. Rudowicz C, Zhou Y-Y (1997) Computer package for microscopic spin Hamiltonian analysis of the 3d4 and 3d6 (spin S = 2) ions at orthorhombic and tetragonal symmetry sites. Comput Chem 21:45–50
  • 20. Shubin AA, Dikanov SA (2006) Variations of g-tensor principal values in reduced [2Fe-2S] cluster of iron-sulfur proteins. Appl Magn Reson 30:399–416
  • 21. Vrajmasu VV, Bominaar EL, Meyer J, Münck E (2002)Mössbauer study of reduced rubredoxin as purified and in whole cells. Structural correlation analysis of spin Hamiltonian parameters. Inorg Chem 41:6358–6371
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-f5dc0e2b-87ed-47ab-8ea3-14fbbbd4d6c9
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