Quantum catalysis: The modeling of catalytic transition states

ACS Symposium Series

Volumn 721, Issue , 1999, Pages 2-17

  Hall, Michael B ^a   Margl, Peter ^b   Náray Szabó, Gabor ^c   Schramm, Vern L ^d   Truhlar, Donald G ^e   Van Santen, Rutger A ^f   Warshel, Arieh ^g   Whitten, Jerry L ^h  

^a TEXAS A AND M UNIVERSITY   (United States)

^b UNIVERSITY OF CALGARY   (Canada)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^d ALBERT EINSTEIN COLLEGE OF MEDICINE   (United States)

^e UNIVERSITY OF MINNESOTA   (United States)

^f EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^g UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^h NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042413876     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (101)

1. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons: New York, 1991.
2. Åqvist, J.; Warshel, A. Chem. Rev. 1993, 93, 2523.
3. Field, M. J. In Computer Simulation of Biomolecular System; van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J., Eds.; ESCOM: Leiden, 1993; p. 82.
4. Electronic Properties of Solids Using Cluster Methods; Kaplan, T. A., Mahanti, S. D., Eds.; Plenum: New York, 1995.
5. Solvent Effects and Chemical Reactivity; Tapia, O., Bertrán, J., Eds.; Kluwer: Dordrecht, 1996.
6. Computational Approaches to Biochemical Reactivity; Náray-Szabó, G., Warshel A., Eds.; Kluwer: Dordrecht, 1997.
7. Náray-Szabó G. Ann Repts. Prog. Chem. 1998, 94, in press.
8. Combined Quantum Mechanical and Molecular Mechanical Methods; Gao, J., Thompson, M. A., Eds.; American Chemical Society: Washington; in press.
9. Kreevoy, M. M.; Truhlar, D. G. In Investigation of Rates and Mechanisms of Reaction (Techniques of Chemistry, 4th ed., Vol. 6); Bernasconi, C. F., Ed.; John Wiley & Sons; New York, 1986; Part 1, p. 13.
10. Anderson, J. B. J. Chem. Phys. 1973, 58 4684.
11. Glasstone, S.; Laidler, K. J.; Eyring, H. The Theory of Rate Processes; McGraw-Hill: New York, 1941.
12. Tucker, S. C.; Truhlar, D. G. In New Theoretical Methods for Understanding Organic Reactions; Bertrán, J. Csizmadia, I. G., Eds.; Kluwer: Dordrecht, 1989; p. 291.
13. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 1593.
14. Bennett, B. C.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 1593.
15. McCammon, J. A.; Karplus, M. Annu. Rev. Phys. 1980, 31, 29.
16. Rebertus, D. W.; Berne, B. J.; Chandler, D. J. Chem. 1979, 71, 2975.
17. Chandler, D. W.; Berne, B. J. J. Chem. Phys. 1979, 71, 5386.
18. Isaacson, A. D.; Truhlar, D. G. J. Chem. Phys. 1982, 76, 1380.
19. Northrup, S. H.; Pear, M. R.; Lee, C.-Y.; McCammon, J. A. Karplus, M. Proc. Natl. Acad. Sci. U.S.A. 1982, 79, 4035.
20. Chandresekhar, J.; Smith, S. F.; Jorgensen, W. L. J. Am. Chem. Soc. 1984, 107, 154.
21. Madura, J. D.; Jorgensen, W. L. J. Am. Chem. Soc. 1986, 108, 2517.
22. Hwang, J.-K.; King, G.; Creighton, S.; Warshel, A. J. Am. Chem. Phys. Lett. 1988, 110, 5297.
23. Carter, E. A.; Ciccotti, G.; Hynes, J. T.; Kapral, R. Chem. Phys. Lett. 1989, 156, 472.
24. Wilson, M. A.; Chandler, D. Chem. Phys. 1990, 149, 11.
25. Ryckaert, J. P. In Computer Simulation in Materials Science; Meyer, M., Pontikis, V., Eds.; Kluwer: Dordrecht, 1991; p. 43.
26. Cicotti, G. ibid.; p. 119.
27. Jackels, C. F.; Gu, Z.; Truhlar, D. G. J. Chem. Phys. 1995, 102, 3188.
28. Villà, J.; Truhlar, D. G. Theor. Chem. Acc. 1997, 97, 317.
29. Woo, T. K.; Margl, P. M.; Bloechl, P. E.; Ziegler, T. Organometallics 1997, 16, 3454.
30. Margl, P. M.; Woo, T. K.; Bloechl, P. E.; Ziegler, T. J. Am. Chem. Soc. 1998, 120, 2174.
31. Jiao, H.; Schleyer, P. v. R. J. Am. Chem. Soc. 1995, 117, 11529.
32. Náray-Szabó G. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F. III, Eds.; Wiley: Chichester, 1998; in press.
33. Rabo, J. A. Catal. Rev. Sci. Eng. 1981, 23, 293.
34. McRae, R. P.; Schenter, G. K.; Garrett, B. C. J. Chem. Soc. Faraday Trans. 1997, 93, 997.
35. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
36. Yamabe, T.; Yamashita, K.; Kaminoyama, M.; Koizuma, M.; Tachibana, A.; Fukui, K. J. Phys. Chem. 1984, 88, 1459.
37. Nguyen, K. A.; Gordon, M. S.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 1596.
38. Musaev, D. G.; Morokuma, K. Adv. Chem. Phys. 1996, 95, 61.
39. Siegbahn, P. E. M. Adv. Chem. Phys. 1996, 93, 333.
40. Gordon, M. S.; Cundari, T. R. Coord. Chem. Rev. 1996, 147, 87.
41. Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, 1996.
42. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
43. Galli, G.; Parrinello, M. In Computer Simulation in Materials Science; Meyer, M., Pontikis, V., Eds.; Kluwer: Dordrecht, 1991; p. 283.
44. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045.
45. Espinosa-García, J.; Corchado, J. C.; Truhlar, D. G. J. Am. Chem. Soc. 1997, 119, 9891.
46. Truhlar, D. G. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D., Ed.; Kluwer: Dordrecht, 1995; p. 229.
47. Chuang, J. C.; Cramer, C. J.; Truhlar, D. G. Int. J. Quantum Chem., to be published.
48. Hwang, J.-K.; Warshel, A. J. Am. Chem. Soc. 1996, 118, 11745.
49. Singh, U.; Kollman, P.A. J. Comp. Chem. 1986, 7, 718.
50. Woo, T. K.; Margl, P. M.; Bloechl, P. E.; Ziegler, T. J. Phys. Chem. B 1997, 101, 7877.
51. Nadig, G.; Van Zant, L. C.; Dixon, S. L.; Merz, K. M. Jr., to be published.
52. Wesolowski, T.; Muller, R. P.; Warshel, A. J. Phys. Chem. 1996, 100, 15444.
53. Náray-Szabó, G.; Surjan, P. R. Chem. Lett. 1983, 96, 499.
54. Svenson, M.; Humbel, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 3654.
55. Noland, M.; Coitiño, E. L.; Truhlar, D. G. J. Phys. Chem. A 1997, 101, 1193.
56. Corchado, J. C.; Truhlar, D. G. In Ref. 8, in press.
57. Stephens, P. J.; Devlin, F. J.; Ashvar, C. S.; Bak, K. L.; Taylor, P. R.; Frisch, M. J. In Ref. 41, p. 105.
58. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley: New York, 1986.
59. Lin, Z.; Hall, M. B. Coord. Chem. Rev. 1994, 135/136, 845.
60. County, M.; Hall, M. B. J. Comput. Chem. 1996, 17, 1359.
61. County, M.; Bayse, C. A.; Jimenez-Catano, R.; Hall, M. B. J. Phys. Chem. 1996, 100, 13976.
62. Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996, 100, 12960.
63. Pietsch, M. A.; County, M.; Hall, M. B. J. Phys. Chem. 1995, 99, 16315.
64. Thomas, J. L. C.; Hall, M. B. Organometallics 1997, 16, 2318.
65. Niu, S.; Hall, M. B. J. Phys. Chem. A 1997, 101, 1360.
66. Senchenya, I. N.; Kazansky, V. B. Catal. Lett. 1991, 8, 317.
67. Kramer, G. J.; van Santen, R. A.; Emeis, C. A.; Novak, A. Nature 1993, 363, 529.
68. Kazansky, V. B. Acc. Chem. Res. 1991, 24, 379.
69. Kazansky, V. B. Kinet. Catal. 1980, 21, 159.
70. Teunissen, E.; van Santen, R. A.; Jansen, A. P. J.; van Duyneveldt, E. M. J. Phys. Chem. 1993, 97, 1993.
71. Kramer, G. J.; van Santen, R. A.; J. Am. Chem. Soc. 1995, 117, 1766.
72. Greatbanks, S. P.; Sherwood, P.; Nillier, J. H.; Hall R. J.; Burton, N. A.; Gould, I. R. Chem. Phys. Lett. 1995, 234, 367.
73. Sinclair, P.; van Santen, R. A.; in preparation.
74. van Santen, R. A.; Kramer, G. J. Chem. Rev. 1995, 95, 637.
75. Sauer, J.; Uglienga, P.; Garrone, E.; Saunders, V. R. Chem. 1995, 94, 2095.
76. Whitten, J. L.; Yang, H. Surf. Sci. Repts. 1996, 24, 55.
77. Panas, I.; Siegbahn, P.; Wahlgren, U. Chem. Phys. 1987, 112, 325.
78. Petterson, L. G. M.; Faxen, T. Theor. Chim. Acta. 1993, 85, 345.
79. Hammer, B.; Nørskov, J. K. Nature 1995, 376, 238.
80. Yang, H.; Whitten, J. L. J. Chem. Phys. 1992, 96, 5529.
81. Whitten, J. L. Chem. Phys. 1997, 225, 189.
82. Warshel A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
83. Careri, G.; Fasella, P.; Gratton, E. Annu. Rev. Biophys. Bioeng. 1979, 8, 69.
84. Hu, W.-P.; Liu, Y.-P.; Truhlar, D. G. J. Chem. Soc. Faraday Trans. 1994, 90, 1715.
85. Biegelisen, J.; Wolfsberg, M. Adv. Chem. Phys. 1958, 1, 15.
86. Isotope Effects on Enzyme-catalyzed Reactions; Cleland, W. W., O'Leary, M. H., Northrop, D. B., Eds.; Steenbock Symposium Series; University Park Press: Baltimore, 1977.
87. Transition States of Biochemical Processes, Gandour, R. D., Schowen, R. L., Eds.; Plenum: New York, 1987.
88. Sims, L. B.; Burton, G. W.; Lewis, D. E. BEBOVIB-IV: QCPE Program No. 337, Quantum Chemistry Program Exchange Newsletter 1977, 58, 20.
89. Northrop, D. B. Ann. Rev. Biochem. 1981, 50, 103.
90. Cleland, W. W. Methods Enzymol. 1982, 87, 625.
91. Cleland, W. W. Methods Enzymol. 1995, 249, 341.
92. Scheuring, J.; Berti, P. J.; Schramm, V. L. Biochemistry 1998, 37, 2748.
93. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
94. 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.; Nanayakakkara, 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.; Binkly, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN94, Revision C.2. 1995, Gaussian, Inc.: Pittsburgh, PA.
95. Tucker, S. C.; Truhlar, D. G.; Garrett, B. C.; Isaacs, A. D. J. Chem. Phys. 1985, 82, 4102.
96. Kreevoy, M. M.; Ostović, D.; Truhlar, D. G.; Garrett, B. C. J. Phys. Chem. 1986, 90, 3766.
97. Garrett, B. C.; Truhlar, D. G.; Wagner, A. F.; Dunning, T. H.; Jr. J. Chem. Phys. 1983, 78, 4400.
98. Allison, T. C.; Truhlar, D. G. In Modern Methods for Multidimensional Dynamics Calculations in Chemistry; Thompson, D. L., Ed.; World Sceintific: Singapore, 1998; in press.
99. Truhlar, D. G.; Garrett, B. C. Acc. Chem. Res. 1980, 13, 440.
100. Schramm, V. L. Annu. Rev. Biochem. 1998, 67, in press.
101. Dynamics of Molecules, and Chemical Reactions; Wyatt, R. E., Zhang, J. Z. H., Eds.; Marcel Dekker: New York, 1996.