Proton-coupled electron transfer in a model for tyrosine oxidation in photosystem II

Journal of the American Chemical Society

Volumn 125, Issue 34, 2003, Pages 10429-10436

  Carra, Claudio ^a   Iordanova, Nedialka ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSFER;

CHARGE TRANSFER; MOLECULAR VIBRATIONS; OXIDATION; PH EFFECTS; PROTONS;

PROTEINS;

HYDROGEN; ISOTOPE; PROTON; SOLVENT; TYROSINE;

ARTICLE; CALCULATION; CHEMICAL REACTION; ELECTRON TRANSPORT; ENERGY; OXIDATION; PH; PHOTOSYSTEM II; REACTION ANALYSIS; TEMPERATURE DEPENDENCE; VIBRATION;

HYDROGEN-ION CONCENTRATION; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; OXIDATION-REDUCTION; PHOTOSYSTEM II PROTEIN COMPLEX; TEMPERATURE; THERMODYNAMICS; TYROSINE;

EID: 0042388581     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja035588z     Document Type: Article

References (48)

1. A., D. B.; Babcock, G. T. In Oxygenic Photosynthesis: The Light Reactions; Yocum, C., Ed.; Kluwer: Dordrecht, The Netherlands, 1996; p 213.
2. Debus, R. J. Biochim. Biophys. Acta 1992, 1102, 269.
3. Barber, J.; Andersson, B. Nature 1994, 370, 31.
4. Tommos, C.; Tang, X.-S.; Warncke, K.; Hoganson, C. W.; Styring, S.; McCracken, J.; Diner, B. A.; Babcock, G. T. J. Am. Chem. Soc. 1995, 117, 10325-10335.
5. Hoganson, C. W.; Lydakis-Simantiris, N.; Tang, X.-S.; Tommos, C.; Warncke, K.; Babcock, G. T.; Diner, B. A.; McCracken, J.; Styring, S. Photosynth. Res. 1995, 47, 177.
6. Hoganson, C. W.; Babcock, G. T. Science 1997, 277, 1953-1956.
7. Blomberg, M. R. A.; Siegbahn, P. E. M.; Styring, S.; Babcock, G. T.; Akermark, B.; Korall, P. J. Am. Chem. Soc. 1997, 119, 8285-8292.
8. Magnuson, A.; Berglund, H.; Korall, P.; Hammarström, L.; Akermark, B.; Styring, S.; Sun, L. J. Am. Chem. Soc. 1997, 119, 10720-10725.
9. Magnuson, A.; Frapart, Y.; Abrahamsson, M.; Horner, O.; Akermark, B.; Sun, L.; Girerd, J.-J.; Hammarström, L.; Styring, S. J. Am. Chem. Soc. 1999, 121, 89-96.
10. Sjödin, M.; Styring, S.; Akermark, B.; Sun, L.; Hammarström, L. J. Am. Chem. Soc. 2000, 122, 3932-3936.
11. Sjödin, M.; Styring, S.; Akermark, B.; Sun, L.; Hammarström, L. Philos. Trans. R. Soc. London B 2002, 357, 1471-1479.
12. Land, E. J.; Porter, G.; Fang, J. Y.; Strachan, E. Trans. Faraday Soc. 1961, 57, 1885-1893.
13. Ahlbrink, R.; Haumann, M.; Cherepanov, D.; Bogershausen, O.; Mulkidjanian, A.; Junge, W. Biochemistry 1998, 37, 1131-1142.
14. Soudackov, A.; Hammes-Schiffer, S. J. Chem. Phys. 1999, 111, 4672-4687.
15. Soudackov, A.; Hammes-Schiffer, S. J. Chem. Phys. 2000, 113, 2385-2396.
16. Hammes-Schiffer, S. Acc. Chem. Res. 2001, 34, 273-281.
17. Cukier, R. I. J. Phys. Chem. 1996, 100, 15428.
18. Cukier, R. I.; Nocera, D. G. Annu. Rev. Phys. Chem. 1998, 49, 337.
19. Mayer, J. M.; Hrovat, D. A.; Thomas, J. L.; Borden, W. T. J. Am. Chem. Soc. 2002, 124, 11142-11147.
20. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265.
21. Bixon, M.; Jortner, J. Adv. Chem. Phys. 1999, 106, 35.
22. Barbara, P. F.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148.
23. Newton, M. D.; Sutin, N. Annu. Rev. Phys. Chem. 1984, 35, 437.
24. Iordanova, N.; Decornez, H.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2001, 123, 3723-3733.
25. Biner, M.; Burgi, H.-B.; Ludi, A.; Rohr, C. J. Am. Chem. Soc. 1992, 114, 5197-5203.
26. Lee, C.; Yang, W.; Parr, P. G. Phys. Rev. B 1988, 45, 785.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
28. Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
29. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can, J. Chem. 1992, 70, 612.
30. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724-728.
31. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
32. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665.
33. Miertus, S.; Tomasi, J. Chem. Phys. 1982, 65, 239.
34. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
35. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J., J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Babou, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzales, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian98; Gaussian, Inc.: Pittsburgh, PA, 1998.
37. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons: New York, 1991.
38. Lin, C.-T.; Bottcher, W.; Chou, M.; Crreutz, C.; Sutin, N. J. Am. Chem. Soc. 1976, 98, 6536.
39. Harriman, A. J. Phys. Chem. 1987, 91, 6102-6104.
40. Basilevsky, M. V.; Rostov, I. V.; Newton, M. D. Chem. Phys. 1998, 232, 189-199.
41. Newton, M. D.; Basilevsky, M. V.; Rostov, I. V. Chem. Phys. 1998, 232, 201-210.
42. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
43. Hammarström, L. Personal communication: The experimental reorganization energy for ET given in ref 10 was obtained using a reaction free energy of 0.77 eV rather than 0.72 eV. The reorganization energy increases from 0.9 to 0.95 eV when the correct reaction free energy of 0.72 eV is used.
44. Iordanova, N.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2002, 124, 4848-4856.
45. The initial experimentally determined PCET reorganization energy at neutral pH was 46 kcal/mol, but subsequently this experimentally determined value was modified to 32 kcal/mol by accounting for the mixing entropy of the released proton.
46. Cukier, R. I. J. Phys. Chem. A 1999, 103, 5989-5995.
47. Schmitt, U. W.; Voth, G. A. J. Phys. Chem. B 1998, 102, 5547-5551.
48. Vuilleumier, R.; Borgis, D. Chem. Phys. Lett. 1998, 284, 71-77.