Quantum Mechanical Study of the Hydride Shift Step in the Xylose Isomerase Catalytic Reaction with the Fragment Self-Consistent Field Method

International Journal of Quantum Chemistry

Volumn 75, Issue 3, 1999, Pages 215-222

  Ferenczy, György G ^a,b   Náray Szabó, Gábor ^c   Várnai, Péter ^d  

^a GEDEON RICHTER LTD   (Hungary)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^d UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

Enzyme reaction mechanism; Metal ions; Quantum mechanics for extended systems; Semiempirical; Strictly localized molecular orbitals; Xylose isomerase

Indexed keywords

EID: 0002422742     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)75:3<215::AID-QUA11>3.0.CO;2-I     Document Type: Article

References (37)

1. Collyer, C. A.; Henrick, K.; Blow, D. M. J Mol Biol 1990, 212, 211-235.
2. Fuxreiter, M.; Böcskei, Z.; Szeibert, A.; Szabó, E.; Dallman, G.; Náray-Szabó, G.; Asbóth, B., Proteins Struct Funct Gen 1997, 28, 183-193.
3. Whitlow, M.; Howard, J.; Finzel, B. C.; Poulos, T. L.; Winborn, E.; Gilliland, G. I. Proteins Struct Funct Gen 1991, 9, 153-173.
4. Rangarajan, M.; Hartley, B. S. Biochem J 1992, 283, 223-233.
5. Lee, C.; Bagdasarian, M.; Meng, M.; Zeikus G. J Biol Chem 1990, 265, 19082-19090.
6. Fuxreiter, M.; Farkas, Ö.; Náray-Szabó, G. Protein Eng 1995, 8, 925-933.
7. Náray-Szabo, G.; Surján, P. R. Chem Phys Lett 1983, 96, 499-501.
8. Ferenczy, G. G.; Rivail, J. L.; Surján, P. R.; Náray-Szabó, G. J Comput Chem 1992, 13, 830-837.
9. Tóth, G.; Náray-Szabó, G. J Chem Phys 1994, 100, 3742-3746.
10. Náray-Szabó, G.; Tóth, G.; Ferenczy, G. G.; Csonka, G. Int J Quant Chem Quant Biol Symp 1994, 21, 227-236.
11. Hall, G. G. Proc Roy Soc 1951, A205, 541.
12. Sandorfy, C. Canad J Chem 1955, 33, 1337.
13. Náray-Szabó, G. Acta Chim Acad Sci Hung 1976, 40, 261.
14. Malrieu, J. P. In Modern Theoretical Chemistry, Segal, G. A. Ed.; Plenum: New York, 1977, p. 69.
15. Tapia, O.; Goscinski, O. Mol Phys 1975, 29, 1653.
16. Thole, B. T.; van Duijnen, P. T. Chem Phys 1982, 71, 211-220.
17. Chen, J. L.; Noodleman, L.; Case, D. A.; Bashford, D. J Phys Chem 1994, 98, 11059-11068.
18. Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227.
19. Bash, P. A.; Field, M. J.; Karplus, M. J Am Chem Soc 1987, 109, 8092-8094.
20. Waszkowycz, B.; Hillier, I. H.; Gensmantel, N.; Payling, D. W. J Chem Soc Perkin Trans 1991, 2, 225-231.
21. Vasilyev, V. V.; Bliznyuk, A. A.; Voityuk, A. A. Int J Quant Chem 1992, 44, 897-930.
22. Cummins, P. L.; Gready, J. E. J Comput Chem 1994, 15, 704-718.
23. Théry, V.; Rinaldi, D.; Rivail, J. L.; Ferenczy, G. G. J Comput Chem 1994, 15, 269-282.
24. Hartsough, D. S.; Merz, K. M. J Phys Chem 1995, 99, 11266-11275.
25. Bakowies, D.; Thiel, W. J Phys Chem 1996, 100, 10580-10585.
26. Mulholland, A. J.; Richards, W. G. Proteins Struct Funct Genetics 1997, 27, 9-25.
27. Hu, H.; Liu, H.; Shi, Y. Proteins Struct Funct Genetics 1997, 27, 545-555.
28. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J Am Chem Soc 1985, 107, 3902-3909.
29. Abola, E. E.; Bernstein, F. C.; Bryant, S. H.; Koetzle, T. F.; Weng, J. In Crystallographic Databases - Information Content, Software Systems, Scientific Applications, Allen, F. H.; Bergerhoff, G.; Sievers, R. Eds.; 1987, p. 107.
30. Allen, K. N.; Lavie, A.; Petsko, G. A.; Ringe, D. Protein Data Bank, Entry 2GYI, 1994.
31. Allen, K. N.; Lavie, A.; Petsko, G. A.; Ringe, D. Biochemistry 1995, 34, 3742-3749.
32. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comp Chem 1983, 4, 187-214.
33. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D. J Chem Phys 1983, 79, 926-935.
34. MacKerell, Jr., A. D.; Bashford, D.; Bellott, Jr., M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom III, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J Phys Chem B 1998, 102, 3586-3616.
35. QUANTA97, Molecular Simulations Inc., 1986-1998.
36. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A.; Gaussian, Inc., Gaussian 94, Revision D.I, Pittsburgh, 1995.
37. Fischer, S.; Karplus, M. Chem Phys Lett 1992, 194, 252-261.