On the reversible O2 binding of the fe-porphyrin complex

Journal of Computational Chemistry

Volumn 27, Issue 4, 2006, Pages 426-433

  Nakashima, Hiroyuki ^a   Hasegawa, Jun Y A ^a   Nakatsuji, Hiroshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

Heme; Intersystem crossing; Potential energy surface; Reversible O2 binding

Indexed keywords

DISSOCIATION; ELECTRON ENERGY LEVELS; GROUND STATE; IRON; OXYGEN; POTENTIAL ENERGY;

HEME; INTERSYSTEM CROSSING; POTENTIAL ENERGY SURFACE; REVERSIBLE O2 BINDING; SPIN-ORBIT INTERACTION;

PORPHYRINS;

HEME; OXYGEN;

ARTICLE; BINDING COMPETITION; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; PHYSICAL CHEMISTRY;

BINDING, COMPETITIVE; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ELECTRONS; HEME; MODELS, MOLECULAR; OXYGEN;

EID: 33644879154     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20339     Document Type: Article

References (43)

1. Bernal, J. D.; Fankuchen, I.; Perutz, M. F. Nature 1938, 141, 523.
2. Monod, J.; Wyman, J.; Changeux, J. P. J Mol Biol 1965, 12, 88.
3. Englander, J. J.; Rumbley, J. N.; Englander, S. W. J Mol Biol 1998, 284, 1707.
4. Bettati, S.; Mozzarelli A.; Perutz, M. F. J Mol Biol 1998, 281, 581.
5. Kim, H. W.; Shen, T. J.; Ho, N. T.; Zou, M.; Tam, M. F.; Ho, C. Biochemistry 1996, 35, 6620.
6. Tokita, Y.; Nakatsuji, H. J Phys Chem B 1997, 101, 3281.
7. Jewsbury, P.; Yatnamoto, S.; Minato, T.; Saito, M.;: Kitagawa, T. J Phys Chem 1995, 99, 12677.
8. Obara, S.; Kashiwagi, H. J Chem Phys 1982, 77, 3155.
9. Ghosh, A.; Bocian, D. F. J Phys Chem 1996, 100, 6363.
10. Jewsbury, P.; Yamamoto, S.; Minato, T.; Saito, M.; Kitagawa, T. J Am Chem Soc 1994, 116, 11586.
11. Liddington, R.; Derewenda, Z.; Dodson, G.; Harris, D. Nature 1998, 331, 725.
12. Eaton, W. A.; Henry, E. R.; Hofrichter, J.; Mozzarelli, A. Nat Struct Biol 1999, 6, 351.
13. Neya, S.; Kaku, T.; Funasaki, N.; Shiro, Y.; Iizuka, T.; Imai, K.; Hori, H. J Biol Chem 1995, 270, 13118.
14. Neya, S.; Hori, H.; Imai, K.; Kawamura-Konishi, Y.; Suzuki, H.; Shiro, Y.; lizuka, T.; Funasaki, N. J Biochem 1997, 121, 654.
15. Neya, S.; Tsubaki, M.; Hori, H.; Yonetani, T.; Funasaki, N. Inorg Chem 2001, 40, 1220.
16. Hayashi, T.; Dejima, H.; Matsuo, T.; Sato, H.; Murata, D.; Hisaeda, Y. J Am Chem Soc 2002, 124, 11226.
17. Matsuo, T.; Dejima, H.; Hirota, S.; Murata, D.; Sato, H.; Ikegami, T.; Hori, H.; Hisaeda, Y.; Hayashi, T. J Am Chem Soc 2004, 126, 16007.
18. Taranto, A. G.; Carneiro, J. W. M.; Oliveira, F. G. J Mol Struct (Theochem) 2001, 539, 267.
19. Marechal, J.; Barea, G.; Maseras, F.; Lledos, A.; Mouawad, L.; Perahia, D. J Comput Chem 2000, 21, 282.
20. Maseras, F. New J Chem 1998, 327.
21. Barea, G.; Maseras, F.; Lledos, A. Int J Quantum Chem 2001, 85, 100.
22. Rovira, C.; Kunc, K.; Hutter, J.; Ballone, P.; Parrinello, M. Int J Quantum Chem 1998, 69, 31.
23. Rovira, C.; Parrinello, M. Int J Quantum Chem 1998, 70, 387.
24. Rovira, C.; Parrinello, M. Int J Quantum Chem 2000, 80, 1172.
25. Choe, Y.; Hashimoto, T.; Nakano, H.; Hirao, K. Chem Phys Lett 1998, 295, 380.
26. Yamamoto, S.; Kashiwagi, H. Chem Phys Lett 1989, 161, 85.
27. Yamamoto, S.; Kashiwagi, H. Chem Phys Lett 1993, 205, 306.
28. Choe, Y.; Nakajima, T.; Hirao, K.; Lindh, R. J Chem Phys 1999, 111, 3837.
29. Nakatsuji, H.; Hasegawa, J.; Ueda, H.; Hada, M. Chem Phys Lett 1996, 250, 379.
30. Bytheway, I.; Hall, M. B. Chem Rev 1994, 94, 639.
31. Scheidt, W. R.; Reed, C. A. Chem Rev 1981, 81, 543.
32. Pauling, L.; Coryell, C. N. Proc Natl Acad Sci USA 1936, 22, 210.
33. Montenteau, M.; Reed, C. A. Chem Rev 1994, 94, 659.
34. Phillips, S. E. V. Nature 1978, 273, 247.
35. Phillips, S. E. V. J Mol Biol 1980, 142, 531.
36. Fermi, G. J Mol Biol 1975, 97, 237.
37. Momenteau, M.; Scheidt, W. R.; Eigenbrot, C. W.; Reed, C. A. J Am Chem Soc 1988, 110, 1207.
38. Jameson, G. M.; Rodley, G. A.; Robinson, W. T.; Gagne, R. R.; Reed, C. A.; Collman, J. P. Inorg Chem 1978, 17, 850.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Strain, M. C.; Burant, J. C.; Stratmann, R. E. Dapprich, S.; Kudin, K. N.; Millam, J. M.; Daniels, A. D.; Petersson G. A.; Montgomery, J. A.; Zakrzewski, V. G.; Raghavachari, K.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Barone, V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLaham, M. A.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Stewart. J. P.; Gonzalez, C.; Head-Gordon, M.; Gill, P. M. W.; Johnson. B. G.; Pople, J. A. Gaussian98; Gaussian Inc.: Pittsburgh, PA, 1998.
40. Hariharan, P. C.; Pople, J. A. Theoret Chim Acta 1973, 28, 213.
41. Kitagawa, T.; Teraoka, J. Chem Phys Lett 1979, 63, 443.
42. Springer, B. A.; Sligar, S. G.; Olson, J. S.; Phillips, G. N., Jr. Chem Rev 1994, 94, 699.
43. Goddard, W. A., III; Olasfson, B. D. Proc Natl Acad Sci US 1975, 72, 2335.