Color-tuning mechanism of firefly investigated by multi-configurational perturbation method

Journal of the American Chemical Society

Volumn 132, Issue 2, 2010, Pages 706-712

  Navizet, Isabelle ^a,b   Liu, Ya Jun ^a   Ferre, Nicolas ^c   Xiao, Hong Yan ^d   Fang, Wei Hai ^a   Lindh, Roland ^e  

^a BEIJING NORMAL UNIVERSITY   (China)

^b Centre National de la Recherche Scientifique   (France)

^c AIX MARSEILLE UNIVERSITY   (France)

^d TECHNICAL INSTITUTE OF PHYSICS AND CHEMISTRY   (China)

^e LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BENZOTHIAZOLES; EMITTED LIGHT; EXPERIMENTAL OBSERVATION; MICROENVIRONMENTS; PERTURBATION METHOD; PROTEIN CAVITY; SECOND ORDER PERTURBATION THEORY; THEORETICAL RESULT; TUNING MECHANISM; X RAY DATA;

BIOLUMINESCENCE; COLOR;

PERTURBATION TECHNIQUES;

BENZOTHIAZOLE; LUCIFERASE; LUCIFERIN; OXYLUCIFERIN; PHENOL; UNCLASSIFIED DRUG;

ARTICLE; BIOLUMINESCENCE; COLOR; CONTROLLED STUDY; EMBEDDING; FIREFLY; JAPANESE; MICROENVIRONMENT; MOLECULAR MECHANICS; NONHUMAN; X RAY;

ANIMALS; COMPUTER SIMULATION; FIREFLIES; INDOLES; JAPAN; LIGHT; LUCIFERASES; LUMINESCENCE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PYRAZINES; QUANTUM THEORY;

EID: 74949091138     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja908051h     Document Type: Article

References (42)

1. Hastings, J. W. Gene 1996, 173, 5-11.
2. Kajiyama, N.; Nakano, E. Protein Eng. 1991, 4, 691-693.
3. Mamaev, S. V.; Laikhter, A. L.; Arslan, T.; Hecht, S. M. J. Am. Chem. Soc. 1996, 118.
4. Ugarova, N. N.; Maloshenok, L. G.; Uporov, I. V.; Koksharov, M. I. Biochemistry (Moscow) 2005, 70, 1262-1267.
5. Wood, K. V. Photochem. Photobiol. 1995, 62, 662-673.
6. Coto, P. B.; Strambi, A.; Ferré, N.; Olivucci, M. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 17154-17159.
7. Liu, Y.-J.; De Vico, L.; Lindh, R. J. Photochem. Photobiol. A 2008, 194, 261-267.
8. Nakatsu, T.; Ichiyama, S.; Hiratake, J.; Saldanha, A.; Kobashi, N.; Sakata, K.; Kato, H. Nature 2006, 440, 372-376.
9. Hirano, T.; Hasumi, Y.; Ohtsuka, K.; Maki, S.; Niwa, H.; Yamaji, M.; Hashizume, D. J. Am. Chem. Soc. 2009, 131, 2385-2396.
10. Naumov, P.; Ozawa, Y.; Ohkubo, K.; Fukuzumi, S. J. Am. Chem. Soc. 2009, 131, 11590-11605.
11. Li, Z.-w.; Ren, A.-m.; Guo, J.-F.; Yang, T.; Goddard, J. D.; Feng, J.-K. J. Phys. Chem. A 2008, 112, 9796-9800.
12. Nakatani, N.; Hasegawa, J.-Y.; Nakatsuji, H. Chem. Phys. Lett. 2009, 469, 191-194.
13. Orlova, G.; Goddard, J. D.; Brovko, L. Y. J. Am. Chem. Soc. 2003, 125, 6962-6971.
14. Ren, A.; Guo, J.; Feng, J.; Zou, L.; Li, Z.; Goddard, J. D. Chin. J. Chem. 2008, 26, 55-64.
15. Yang, T.; Goddard, J. D. J. Phys. Chem. A 2007, 111, 4489-4497.
16. Kobayashi, R.; Amos, R. D. Chem. Phys. Lett. 2006, 420, 106-109.
17. Tozer, D. J.; Amos, R. D.; Handy, N. C.; Roos, B. O.; Serrano-Andrés, L. Mol. Phys. 1999, 97, 859-868.
18. Conti, E.; Franks, N. P.; Brick, P. Structure 1996, 4, 287-298.
19. Branchini, B. R.; Magyar, R. A.; Murtiashaw, M. H.; Anderson, S. M.; Zimmer, M. Biochemistry 1998, 37, 15311-15319.
20. Sandalova, T. P.; Ugarova, N. N. Biochemistry (Moscow) 1999, 64, 962-967.
21. Tagami, A.; Ishibashi, N.; Kato, D.-I.; Taguchi, N.; Mochizuki, Y.; Watanabe, H.; Ito, M.; Tanaka, S. Chem. Phys. Lett. 2009, 472, 118-123.
22. Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157-173.
23. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483-5488.
24. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218-1226.
25. Ferré, N.; Olivucci, M. J. Am. Chem. Soc. 2003, 125, 6868-6869.
26. Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239.
27. Aquilante, F.; Vico, L. D.; Ferré, N.; Ghigo, G.; Malmqvist, P.-Å.; Neogrády, P.; Pedersen, T. B.; Pitoňák, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. J. Comput. Chem. 2010, 31, 224-247.
28. Ponder, J. W. TINKER, Software Tools for Molecular Design, version 4.2; Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine: St. Louis, MO, 2004. The most updated version for the TINKER program can be obtained from the Internet at http://dasher.wustl.edu/ tinker.
29. Ferré, N.; Angyan, J. G. Chem. Phys. Lett. 2002, 356, 331-339.
30. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
31. Wang, J.; Cieplak, P.; Kollman, P. A. J. Comput. Chem. 2000, 21, 1049-1074.
32. Meagher, K. L.; Redman, L. T.; Carlson, H. A. J. Comput. Chem. 2003, 24, 1016-1025.
33. Branchini, B. R.; Murtiashaw, M. H.; Magyar, R. A.; Portier, N. C.; Ruggiero, M. C.; Stroh, J. G. J. Am. Chem. Soc. 2002, 124, 2112-2113.
34. Nakatani, N.; Hasegawa, J.-y.; Nakatsuji, H. J. Am. Chem. Soc 2007, 129, 8756-8765.
35. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
36. Case, D. A.; et al. AMBER, 9; University of California: San Francisco, CA, 2006.
37. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092.
38. Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
39. Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291-306.
40. Alipour, B. S.; Hosseinkhani, S.; Ardestani, S. K.; Moradi, A. Photochem. Photobiol. Sci. 2009, 8, 847-855.
41. Viviani, V. R.; Neto, A. J. S.; Arnoldi, F. G. C.; Barbosa, J. A. R. G.; Ohmiya, Y. Photochem. Photobiol. 2008, 84, 138-144.
42. Sinicropi, A.; Andruniow, T.; Ferré, N.; Basosi, R.; Olivucci, M. J. Am. Chem. Soc. 2005, 127, 11534-11535.