Simulations of the Large Kinetic Isotope Effect and the Temperature Dependence of the Hydrogen Atom Transfer in Lipoxygenase

Journal of the American Chemical Society

Volumn 126, Issue 9, 2004, Pages 2820-2828

  Olsson, Mats H M ^a   Siegbahn, Per E M ^b   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CHARGE TRANSFER; CHEMICAL BONDS; COMPUTATIONAL METHODS; FREE ENERGY; ISOTOPES; POTENTIAL ENERGY; QUANTUM THEORY; REACTION KINETICS; THERMAL EFFECTS;

KINETIC ISOTOPE EFFECT; QUANTUM CLASSICAL PATH (QCP) METHOD;

ENZYMES;

HYDROGEN; ISOTOPE; LIPOXYGENASE;

ARTICLE; CALCULATION; CATALYSIS; CHEMICAL BOND; CHEMICAL REACTION; ENERGY; ENZYME MECHANISM; KINETICS; PROTON TRANSPORT; QUANTUM MECHANICS; SIMULATION; SURFACE CHARGE; TEMPERATURE DEPENDENCE; VIBRATION;

COMPUTER SIMULATION; DEUTERIUM EXCHANGE MEASUREMENT; HYDROGEN; KINETICS; LIPOXYGENASE; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS;

EID: 1542317813     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja037233l     Document Type: Article

References (51)

1. Knapp, M. J.; Rickert, K.; Klinman, J. P. J. Am. Chem. Soc. 2002, 124, 3865-3874.
2. Kemsley, J. Chem. Eng. News 2003, 81, 29-30.
3. Doll, K. M.; Bender, B. R.; Finke, R. G. J. Am. Chem. Soc. 2003, 125, 10877-10884.
4. Wang, S. X.; Mure, M.; Medzihradszky, K. F.; Burlingame, A. L.; Brown, D. E.; Dooley, D. M.; Smith, A. J.; Kagan, H. M.; Klinman, J. P. Science 1996, 273, 1078-1084.
5. Lehnert, N.; Solomon, E. I. J. Biol. Inorg. Chem. 2003, 8, 294-305.
6. Hwang, J. K.; Warshel, A. J. Am. Chem. Soc. 1996, 118, 11745-11751.
7. Billeter, S. R.; Webb, S. P.; Agarwal, P. K.; Iordanov, T.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2001, 123, 11262-11272.
8. Hwang, J. K.; Warshel, A. J. Phys. Chem. 1993, 97, 10053-10058.
9. Hwang, J. K.; Chu, Z. T.; Yadav, A.; Warshel, A. J. Phys. Chem. 1991, 95, 8445-8448.
10. Villà, J.; Warshel, A. J. Phys. Chem. B 2001, 105, 7887-7907.
11. Gao, J. L.; Truhlar, D. G. Ann. Rev. Phys. Chem. 2002, 53, 467-505.
12. Brash, A. R. J. Biol. Chem. 1999, 274, 23679-23682.
13. Nelson, M. J.; Seitz, S. P. Curr. Opin. Struct. Biol. 1994, 4, 878-884.
14. Borowski, T.; Broclawik, E. J. Phys. Chem. B 2003, 107, 4639-4646.
15. Kuznetsov, A. M.; Ulstrup, J. Can. J. Chem. 1999, 77, 1085-1096.
16. Warshel, A.; Chu, Z. T. J. Chem. Phys. 1990, 93, 4003-4015.
17. German, E. D.; Kuznetsov, A. M. J. Chem. Soc., Faraday Trans. 1 1981, 77, 397-412.
18. Warshel, A.; Hwang, J. K. J. Chem. Phys. 1986, 84, 4938-4957.
19. Levich, V. G. Adv. Electrochem. Electrochem. Eng. 1966, 249-371.
20. Kestner, N. R.; Logan, J.; Jortner, J. J. Phys. Chem. 1974, 78, 2148-2166.
21. Efrima, S.; Bixon, M. Chem. Phys. 1976, 13, 447-460.
22. Warshel, A. Proc. Natl. Acad. Sci. U.S.A. 1980, 77, 3105-3109.
23. Gillan, M. J. J. Phys. C: Solid State Phys. 1987, 20, 3621-3641.
24. Voth, G. A. Adv. Chem. Phys. 1996, 93, 135-218.
25. Voth, G. A.; Chandler, D.; Miller, W. H. J. Chem. Phys. 1989, 91, 7749-7760.
26. Chu, T. Z.; Villà, J.; Strajbl, M.; Schutz, C.; Shurki, A.; Warshel, A.; Molaris, beta 9.05, 2002.
27. Hwang, J. K.; King, G.; S., C.; Warshel, A. J. Am. Chem. Soc. 1988, 110, 5297-5311.
28. Warshel, A.; Chu, Z. T.; Hwang, J. K. Chem. Phys. 1991, 158, 303-314.
29. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions, 1997 ed.; John Wiley & Sons: New York, 1997.
30. Marcus, R. A. Annu. Rev. Phys. Chem. 1964, 15, 155.
31. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
32. Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
33. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
34. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
35. Jaguar, 4.0 ed.; Schrodinger Inc.: Portland, OR, 1991-2000.
36. Lee, F. S.; Chu, Z. T.; Warshel, A. J. Comput. Chem. 1993, 14, 161-185.
37. King, G.; Warshel, A. J. Chem. Phys. 1989, 91, 3647-3661.
38. Lee, F. S.; Warshel, A. J. Chem. Phys. 1992, 97, 3100-3107.
39. Warshel, A.; Parson, W. W. Q. Rev. Biophys. 2001, 34, 563-679.
40. Feynman, R. Statistical Mechanics; Benjamin: New York, 1972.
41. Minor, W.; Steczko, J.; Stec, B.; Otwinowski, Z.; Bolin, J. T.; Walter, R.; Axelrod, B. Biochemistry 1996, 35, 10687-10701.
42. Warshel, A. J. Phys. Chem. 1982, 86, 2218-2224.
43. Levy, R. M.; Gallicchio, E. Ann. Rev. Phys. Chem. 1998, 49, 531-567.
44. Villà, J.; Strajbl, M.; Glennon, T. M.; Sham, Y. Y.; Chu, Z. T.; Warshel, A. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 11899-11904.
45. King, G.; Warshel, A. J. Chem. Phys. 1990, 93, 8682-8692.
46. DeVault, D. Q. Rev. Biophys. 1980, 13, 387-564.
47. Muegge, I.; Qi, P. X.; Wand, A. J.; Chu, Z. T.; Warshel, A. J. Phys. Chem. B 1997, 101, 825-836.
48. Bjerrum, M. J.; Casimiro, D. R.; Chang, I. J.; Dibilio, A. J.; Gray, H. B.; Hill, M. G.; Langen, R.; Mines, G. A.; Skov, L. K.; Winkler, J. R.; Wuttke, D. S. J. Bioenerg. Biomembr. 1995, 27, 295-302.
49. Warshel, A.; Bromberg, A. J. Chem. Phys. 1970, 52, 1262-.
50. Warshel, A.; Chu, Z. T.; Parson, W. W. Science 1989, 246, 112-116.
51. Warshel, A. Proc. Natl. Acad. Sci. U.S.A. 1978, 75, 5250-5254.