QM/MM determination of kinetic isotope effects for COMT-catalyzed methyl transfer does not support compression hypothesis

Journal of the American Chemical Society

Volumn 126, Issue 28, 2004, Pages 8634-8635

  Ruggiero, Giuseppe D ^a   Williams, Ian H ^a   Roca, Maite ^b   Moliner, Vicent ^b   Tuñón, Iñaki ^c  

^a University of Bath Claverton Down   (United Kingdom)

^b UNIVERSITAT JAUME I   (Spain)

^c UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CATECHOL METHYLTRANSFERASE; CATECHOL METHYLTRANSFERASE INHIBITOR; DEUTERIUM; ISOTOPE; LEVODOPA;

ARTICLE; CALCULATION; CATALYSIS; COMPRESSION; HYPOTHESIS; KINETICS; MOLECULAR DYNAMICS; NEUROTRANSMISSION; PARKINSON DISEASE; PHASE TRANSITION; QUANTUM MECHANICS; REACTION ANALYSIS; STRUCTURE ANALYSIS;

CARBON ISOTOPES; CATALYSIS; CATECHOL O-METHYLTRANSFERASE; COMPUTER SIMULATION; KINETICS; METHYLATION; MODELS, CHEMICAL; MOLECULAR STRUCTURE; OXIDATION-REDUCTION; QUANTUM THEORY;

EID: 3242674950     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja048055e     Document Type: Article

References (20)

1. (a) Hegazi, M. F.; Borchardt, R. T.; Schowen, R. L. J. Am. Chem. Soc. 1979, 101, 4359-4365.
2. (b) Gray, C. H.; Coward, J. K.; Schowen, K. B.; Schowen, R. L. J. Am. Chem. Soc. 1979, 101, 4351.
3. Takusagawa, F.; Fujioka, M.; Spies, A.; Schowen, R. L. In Comprehensive Biological Catalysis; Sinnott, M., Ed.; Academic Press: San Diego, 1998; Vol. 1, pp 1-30.
4. Männistö, P. T.; Kaakkola, S. Pharmacol. Rev. 1999, 51, 593-628.
5. Roca, M.; Martí, S.; Andrés, J.; Moliner, V.; Tuñón, I.; Bertrán, J.; Williams, I. H. J. Am. Chem. Soc. 2003, 125, 7726-7737.
6. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
7. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
8. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935. Note that CHARMM contains a modified TIP3P potential that includes intramolecular terms.
9. (a) Moliner, V.; Turner, A. J.; Williams, I. H. J. Chem. Soc., Chem. Commun. 1997, 1271.
10. (b) Turner, A. J.; Moliner, V.; Williams, I. H. J. Phys. Chem. Chem. Phys. 1999, 1, 1323-1331.
11. Ruggiero, G. D.; Guy, S. J.; Martí, S.; Moliner, V.; Williams, I. H. J. Phys. Org. Chem. 2004, in press.
12. Rodgers, J.; Femec, D. A.; Schowen, R. L. J. Am. Chem. Soc. 1982, 104, 3263-3268.
13. Olsen, J.; Wu, Y.-S.; Borchardt, R. T.; Schowen, R. L. In Transmethylation; Usdin, E., Borchardt, R. T., Creveling, C. R., Eds.; Elsevier: New York, 1979.
14. (a) Williams, I. H. J. Am. Chem. Soc. 1984, 106, 7206-7212.
15. (b) Moliner, V.; Williams, I. H. J. Am. Chem. Soc. 2000, 122, 10895-10902.
16. n)/c], where c = 0.6; note that c = 0.3 in ref 10.
17. (a) Zhao, X. G.; Tucker, S. C.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 826.
18. (b) Glad, S. S.; Jensen, F. J. Am. Chem. Soc. 1997, 119, 227.
19. Williams, I. H. Chem. Phys. Lett. 1982, 88, 462.
20. Ruggiero, G. D.; Williams, I. H. J. Chem. Soc., Perkin Trans. 2 2002, 591-597.