Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1472-1479

  Silva, Pedro J ^a   Ramos, Maria João ^b  

^a UNIVERSIDADE FERNANDO PESSOA   (Portugal)

^b UNIVERSITY OF PORTO   (Portugal)

Author keywords

hydrogen tunneling; protochlorophylide oxidoreductase; TDDFT

Indexed keywords

ACTIVATION FREE ENERGY; CHLOROPHYLL SYNTHESIS; CHLOROPHYLLIDE; CO-SUBSTRATE; DFT AND TDDFT; DOUBLE BONDS; HIGH-ACTIVATION; HYDRIDE TRANSFERS; OXIDOREDUCTASES; PROTOCHLOROPHYLIDE OXIDOREDUCTASE; PROTOCHLOROPHYLLIDE; PROTOCHLOROPHYLLIDE OXIDOREDUCTASE; REACTION CATALYZED; REACTION COORDINATES; REACTION MECHANISM; REACTION PATHS; TDDFT;

ACTIVATION ENERGY; CATALYSIS; CHLOROPHYLL; ENZYMES; EXCITED STATES; FREE ENERGY; HYDROGEN; PORPHYRINS; QUANTUM CHEMISTRY; REACTION KINETICS; SYNTHESIS (CHEMICAL);

SURFACE REACTIONS;

EID: 79953250173     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22671     Document Type: Article

References (34)

1. Masuda, T.,;, Fujita, Y., Photochem Photobiol Sci 2008, 7, 1131.
2. Fujita, Y.,;, Bauer, C. E., In Chlorophylls and Bilins: Biosynthesis, Synthesis, and Degradation;, Kadish, K. M.,;, Smith, K. M.,;, Guilard, R., Eds.; Academic Press: New York, 2003; p 109.
3. Valera, V.,;, Fung, M.,;, Wessler, A. N.,;, Richards, W. R., Biochem Biophys Res Commun 1987, 148, 515.
4. Begley, T. P.,;, Young, H., J Am Chem Soc 1989, 111, 3095.
5. Wilks, H. M.,;, Timko, H. P., Proc Natl Acad Sci USA 1995, 92, 724.
6. Heyes, D. J.,;, Heathcote, P.,;, Rigby, S. E. J.,;, Palacios, M. A.,;, van Grondelle, R.,;, Hunter, N. C., J Biol Chem 2006, 281, 26847.
7. Heyes, D. J.,;, Ruban, A. V.,;, Wilks, H. M.,;, Hunter, C. N., Proc Natl Acad Sci USA 2002, 99, 11145.
8. Heyes, D. J.,;, Ruban, A. V.,;, Hunter, C. N., Biochemistry 2003, 42, 523.
9. Heyes, D. J.,;, Hunter, C. N., Biochemistry 2004, 43, 8265.
10. Heyes, D. J.,;, Sakuma, M.,;, de Visser, S. P.,;, Scrutton, N. S., J Biol Chem 2009, 284, 3762.
11. Becke, A. D., J Chem Phys I 1993, 98, 5648.
12. Lee, C.,;, Yang, W.,;, Parr, R., J Phys Rev B 1988, 37, 785.
13. Hertwig, R. W.,;, Koch, W., J Comp Chem 1995, 16, 576.
14. Baker, J.,;, Kessi, A.,;, Delley, B., J Chem Phys 1996, 105, 192.
15. Fernandes, P. A.,;, Ramos, M., J Chem 2004, 10, 257.
16. Fernandes, P. A.,;, Ramos, M. J., J Am Chem Soc 2003, 125, 6311.
17. Riley, K. E.,;, Op't Holt, B. T.,;, Merz, K. M., Jr., J Chem Theory Comput 2007, 3, 407.
18. Townley, H. E.,;, Sessions, R. B.,;, Clarke, A. R.,;, Dafforn, T. R.,;, Grifiths, W. T., Proteins 2001, 44, 329.
19. Mulliken, R. S., J Chem Phys 1995, 23, 1833.
20. Lowdin, P.-O., Adv Chem Phys 1970, 5, 185.
21. Granovsky, A. A., PC GAMESS version 7.0. Available at:. Accessed on March 1, 2010.
22. Schmidt, M. W.,;, Baldridge, K. K.,;, Boatz, J. A.,;, Elbert, S. T.,;, Gordon, M. S.,;, Jensen, J. J.,;, Koseki, S.,;, Matsunaga, N.,;, Nguyen, K. A.,;, Su, S.,;, Windus, T. L.,;, Dupuis, M.,;, Montgomery, J. A., J Comput Chem 1993, 14, 1347.
23. Dreuw, A.,;, Weisman, J. L.,;, Head-Gordon, M., J Chem Phys 2003, 119, 2943.
24. Dreuw, A.,;, Head-Gordon, M., J Am Chem Soc 2004, 126, 4007.
25. Starcke, J. H.,;, Wormit, M.,;, Schirmer, J.,;, Dreuw, A., Chem Phys 2006, 329, 39.
26. Dreuw, A.,;, Head-Gordon, M., Chem Rev 2005, 105, 4009.
27. Kemble, E. C., The Fundamental Principles of Quantum Mechanics with Elementary Applications; Dover Publications: New York, 1937.
28. Connor, J. N. L., Mol Phys 1968, 15, 37.
29. Marcus, R. A., J Chem Phys 1965, 43, 1598.
30. Miller, W. H., Faraday Discuss Chem Soc 1977, 62, 40.
31. Marcus, R. A.,;, Coltrin, M. E., J Phys Chem 1977, 67, 2609.
32. Garrett, B. C.,;, Truhlar, D., J Phys Chem 1979, 83, 2921.
33. Boys, S. F.,;, Bernardi, F., Mol Phys 1970, 19, 553.
34. Pu, J.,;, Gao, J.,;, Truhlar, D. G., Chem Rev 2006, 106, 3140.