Structural, magnetic coupling and oxidation state trends in models of the CaMn4 cluster in photosystem II

Chemistry - A European Journal

Volumn 14, Issue 18, 2008, Pages 5482-5494

  Petrie, Simon ^a   Stranger, Rob ^a   Pace, Ron J ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Density functional calculations; EXAFS spectroscopy; Metalloprotetns; Mixed valent compounds; Photosystem II

Indexed keywords

MAGNETIC COUPLINGS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL CALCULATIONS; EXAFS SPECTROSCOPY; METALLOPROTETNS; MIXED-VALENT COMPOUNDS; PHOTOSYSTEM II;

DENSITY FUNCTIONAL THEORY;

EID: 53849086200     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200701865     Document Type: Article

References (34)

1. A. Zouni, H.-T. Witt, J. Kern, P. Fromme, N. Krauss, W. Saenger, P. Orth, Nature 2001, 409, 739-743.
2. N. Kamiya, J.-R. Shen, Proc. Natl. Acad. Sci. USA 2003, 100, 98-103.
3. J. Biesiadka, B. Loll, J. Kern, K.-D. Irrgang, A. Zouni, Phys. Chem. Chem. Phys. 2004, 6, 4733-4736.
4. K. N. Ferreira, T. M. Iverson, K. Maghlaoui, J. Barber, S. Iwata, Science 2004, 303, 1831-1838.
5. B. Loll, J. Kern, W. Saenger, A. Zouni, J. Biesiadka, Nature 2005, 438, 1040-1044.
6. J. Yano, J. Kern, K.-D. Irrgang, M. J. Latimer, U. Bergmann, P. Glatzel, Y. Pushkar, J. Biesiadka, B. Loll, K. Sauer, J. Messinger, A. Zouni, V. K. Yachandra, Proc. Natl. Acad. Sci. USA 2005, 102, 12047-12052.
7. P. E. M. Siegbahn, Q. Rev. Biophys. 2003, 36, 91-145.
8. M. Lundberg, P. E. M. Siegbahn, Phys. Chem. Chem. Phys. 2004, 6, 4772-4780.
9. P. E. M. Siegbahn, M. Lundberg, Photochem. Photobiol. Sci. 2005, 4, 1035-1043.
10. P. E. M. Siegbahn, M. R. A. Blomberg, Philos. Trans. R. Soc. A 2005, 363, 847-860.
11. P. E. M. Siegbahn, M. Lundberg, J. Inorg. Biochem. 2006, 100, 1035-1040.
12. J. P. McEvoy, J. A. Gascon, V. S. Batista, G. W. Brudvig, Photochem. Photobiol. Sci. 2005, 4, 940-949.
13. E. M. Sproviero, J. A. Gascon, J. P. McEvoy, G. W. Brudvig, V. S. Batista, J. Inorg. Biochem. 2006, 100, 786-800.
14. E. M. Sproviero, J. A. Gascon, J. P. McEvoy, G. W. Brudvig, V. S. Batista, J. Chem. Theory Comput. 2006, 2, 1119-1134.
15. M. Kusunoki, Biochim. Biophys. Acta Bioenerg. 2007, 1767, 484.
16. S. Petrie, R. Stranger, P. Gatt, R. J. Pace. Chem. Eur. J. 2007, 13, 5082.
17. K. A. Åhrling, M. C. W. Evans, J. H. A. Nugent, R. J. Ball, R. J. Pace, Biochemistry. 2006, 45, 7069-7082.
18. +2 (discussed subsequently within the text). The geometry relevant to the ferromagnetically coupled oxidation-state pattern, as shown in Table 1 is, however, likely to be more useful as a comparison with experimental structural data obtained from flash turnover conducted at, or near, room temperature.
19. M. Kusonoki, Biochim. Biophys. Acta Bioenerg. 2007, 1767, 484.
20. J. Yano, J. Kern, K. Sauer, M. J. Latimer, Y. Pushkar, J. Biesiadka, B. Loll, W. Saenger, J. Messinger, A. Zouni, V. K. Yachandra, Science 2006, 314, 821.
21. K. A. Åhrling, R. J. Pace, M. C. W. Evans in Photosystem II-The Light-Driven Water:Plastoquinone Oxidoreductase, (Eds.: T. J. Wydrzynski, K. Satoh). Springer, Dordrecht, the Netherlands, 2005, pp. 285-305.
22. D. Kuzek, R. J. Pace, Biochim. Biophys. Acta Bioenerg. 2001, 1503, 123-137.
23. S. Peterson, K. A. Åhrling, J. E. P. Högblom, Biochemistry 2003, 42, 2748-2758.
24. M. Haumann, C. Müller, P. Liebisch, L. Iuzzolino, J. Dittmer, M. Grabolle, T. Neisius, W. Meyer-Klaucke, H. Dau, Biochemistry 2005, 44, 1894-1908.
25. H. Visser, E. Anxolabehere-Mallart, U. Bergmann, P. Glatzel, J. H. Robblee, S. P. Cramer, J.-J. Girerd, K. Sauer, M. P. Klein, V. K. Yachandra, J. Am. Chem. Soc. 2001, 123, 7031-7039.
26. W. Liang, T. A. Roelofs, R. M. Cinco, A. Rompei, M. J. Latimer, W. O. Yu, K. Sauer, M. P. Klein, V. K. Yachandra, J. Am. Chem. Soc. 2000, 122, 3399-3412.
27. C. F. Fonseca Guerra, J. G. Snijders, G. te Velde, E. J. Baerends, Theor. Chem. Acc. 1998, 99, 391-403.
28. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Compta. Chem. 2001, 22, 931-967.
29. E. J. Baerends, J. Autsbach, A. Berces, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, L. Fan, T. H. Fischer, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, M. Gruning, F. E. Harri, P. van den Hoek, H. Jacobsen, G. van Kessel, F. Kootstra, E. van Lenthe, D. A. McCormack, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Sola, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, O. Visser, E. van Wezenbeek, G. Wiesenekker, S. K. Wolff, T. K. Woo, T. Ziegler, Amsterdam Density Functional, version 2004.01, Theoretical Chemistry, Vrije Universiteit, Amsterdam, the Netherlands, http://www.scm.com, 2004.
30. L. Versluis, T. Ziegler, J. Chem. Phys. 1988, 88, 322-328.
31. L. Noodleman, J. Chem. Phys. 1981, 74, 5737-5743.
32. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
33. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
34. J. P. Perdew, Phys. Rev. B 1986, 33, 8822.