Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

International Journal of Quantum Chemistry

Volumn 100, Issue 6, 2004, Pages 1136-1152

  Truhlar, Donald G ^a   Gao, Jiali ^a   Garcia Viloca, Mireia ^a   Alhambra, Cristobal ^a   Corchado, Jose ^a   Sanchez, Maria Luz ^a   Poulsen, Tina D ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

Combined quantum mechanical molecular mechanical method; Hydride transfer; Kinetic isotope effects; Potential of mean force; Proton transfer; Quantized vibrations; Quantum mechanical dynamics; Rate constants; Semiclassical theory of tunneling

Indexed keywords

CONDENSATION; FREE ENERGY; HYDRIDES; ISOTOPES; PROTEINS; QUANTUM THEORY; RATE CONSTANTS; STATISTICAL METHODS;

HYDRIDE TRANSFER; ISOTOPE EFFECTS; PROTON TRANSFER; QUANTIZED VIBRATIONS; QUANTUM MECHANICAL DYNAMICS; SEMICLASSICAL THEORY OF TUNNELING;

ENZYME KINETICS;

EID: 17644400195     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20205     Document Type: Conference Paper

References (176)

1. Glasstone, S.; Laidler, K. J.; Eyring, H. Theory of Rate Processes; McGraw-Hill: New York, 1941.
2. Mahan, B. H. J Chem Educ 1974, 51, 709.
3. Pechukas, P. Berichte der Bunsen-Gesellschaft für Physikalische Chemie 1982, 86, 372.
4. Truhlar, D. G.; Hase, W. L.; Hynes, J. T. J Phys Chem 1983, 87, 2664; Erratum 1983, 87, 5523.
5. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J Phys Chem 1996, 100, 12771.
6. Garrett, B. C.; Truhlar, D. G. In Enzyclopedia of Computational Chemistry, Vol. 5; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasterger, J.; Kollman, P.; Schaefer, H. F., III, Eds.; John Wiley & Sons: Chichester, 1998; pp 3094-3104.
7. Wigner, E. J Chem Phys 1937, 5, 720.
8. Horiuti, J. Bull Chem Soc Jpn 1938, 13, 210.
9. Keck, J. Chem Phys 1967, 13, 85.
10. Garrett, B. C.; Truhlar, D. G. J Chem Phys 1979, 70, 1593.
11. Truhlar, D. G.; Garrett, B. C. Acct Chem Res 1980, 13, 440.
12. Truhlar, D. G.; Isaacson, A. D.; Skodje, R. T.; Garrett, B. C. J Phys Chem 1982, 86, 2252; Erratum 1983, 87, 4554.
13. Garrett, B. C.; Truhlar, D. G.; Wagner, A. F.; Dunning, T. H., Jr. J Chem Phys 1983, 78, 4400.
14. Garrett, B. C.; Truhlar, D. G. J Chem Phys 1983, 79, 4931.
15. Garrett, B. C.; Abusalbi, N.; Kouri, D. J.; Truhlar, D. G. J Chem Phys 1985, 83, 2252.
16. Lu, D.-h.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput Phys Commun 1992, 71, 235.
17. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-h.; Truhlar, D. G.; Garrett, B. C. J Am Chem Soc 1993, 115, 2408.
18. Liu, Y.-P.; Lu, D.-h.; Gonzàlez-Lafont, A.; Truhlar, D. G.; Garrett, B. C. J Am Chem Soc 1993, 115, 7806.
19. Fernandez-Ramos, A.; Truhlar, D. G. J Chem Phys 2001, 114, 1491.
20. Truhlar, D. G.; Garrett, B. C. Annu Rev Phys Chem 1984, 35, 159.
21. Allison, T. C.; Truhlar, D. G. In Modern Methods for Multidimensional Dynamics Calculations in Chemistry; Thompson, D. G., Ed.; World Scientific: Singapore, 1998; pp 618-712.
22. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In Theory of Chemical Reaction Dynamics, Vol. 4; Baer, M., Ed.; CRC Press: Boca Raton, 1985; pp 65-137.
23. Alhambra, C.; Gao, J.; Corchado, J. C.; Villa, J.; Truhlar, D. G. J Am Chem Soc 1999, 121, 2253.
24. Garcia-Viloca, M.; Alhambra, C.; Truhlar, D. G.; Gao, J. J Chem Phys 2001, 114, 9953.
25. Alhambra, C.; Corchado, J.; Sánchez, M. L.; Garcia-Viloca, M.; Gao, J.; Truhlar, D. G. J Phys Chem B 2001, 105, 11326.
26. Truhlar, D. G.; Gao, J.; Alhambra, C.; Garcia-Viloca, M.; Corchado, J.; Sánchez, M. L.; Villa, J. Ace Chem Res 2002, 35, 341.
27. Garcia-Viloca, M.; Alhambra, C.; Truhlar, D. G.; Gao, J. J Comput Chem 2003, 24, 177.
28. Poulsen, T. D.; Garcia-Viloca, M.; Gao, J.; Truhlar, D. G. J Phys Chem B 2003, 107, 9567.
29. See Refs. 24-72 in: Truhlar, D. G. Faraday Discussions 1998, 110, 521. See also general discussion and references on pages 482-490 and 504-511 of this issue of the Faraday Discussions.
30. Truhlar, D. G.; Garrett, B. C. J Phys Chem B 2000, 104, 1069.
31. Schenter, G. K.; Garrett, B. C.; Truhlar, D. G. J Phys Chem B 2001, 105, 9672.
32. Voter, A. F.; Montalenti, F.; Germann, T. C. Annu Rev Mater Res 2002, 72, 321.
33. Bolhuis, P. G.; Chandler, D.; Dellagu, C.; Geissler, P. L. Annu Rev Phys Chem 2002, 53, 291.
34. Corcelli, S. A.; Rahman, J. J.; Tully, J. C. J Chem Phys 2003, 118,1085.
35. Lauderdale, J. G.; Truhlar, D. G. Surf Sci 1985, 164, 558.
36. Lauderdale, J. G.; Truhlar, D. G. J Chem Phys 1986, 84, 1843.
37. Wonchoba, S. E.; Hu, W.-P.; Truhlar, D. G. In Theoretical and Computational Approaches to Interface Phenomena; Sellers, H. L. Golab, J. T., Eds.; Plenum: New York, 1994; pp 1-34.
38. Truhlar, D. G.; Liu, Y.-P.; Schenter, G. K.; Garrett, B. C. J Phys Chem 1994, 98, 8396.
39. Garrett, B. C.; Schenter, G. K. Int Rev Phys Chem 1994, 13, 263.
40. Garrett, B. C.; Schenter, G. K. ACS Symp Ser 1994, 568, 122.
41. Chuang, Y.-Y.; Cramer, C. J.; Truhlar, D. G. Int J Quantum Chem 1998, 70, 887.
42. Chuang, Y.-Y.; Truhlar, D. G. J Am Chem Soc 1999, 121, 10157.
43. Cramer, C. J.; Truhlar, D. G. Chem Rev 1999, 99, 2161.
44. Alhambra, C.; Corchado, J. C.; Sánchez, M. L.; Gao, J.; Truhlar, D. G. J Am Chem Soc 2000, 122, 8197.
45. Alhambra, C.; Sánchez, M. L.; Corchado, J. C.; Gao, J.; Truhlar, D. G. Chem Phys Lett 2001, 347, 512; reprinted correctly: 2002, 355, 388.
46. Garcia-Viloca, M.; Alhambra, C.; Truhlar, D. G.; Gao, J. J Am Chem Soc 2002, 124, 7268.
47. Garcia-Viloca, M.; Truhlar, D. G.; Gao, J. Biochemistry 2003, 42, 13558.
48. Anderson, J. B. Adv Chem Phys 1995, 91, 381.
49. Garcia-Viloca, M.; Gao, J.; Karplus, M.; Truhlar, D. G. Science 2004, 303, 186.
50. Garrett, B. C.; Truhlar, D. G. J Phys Chem 1979, 83, 1079; Errata 1980, 84, 682; 1983, 87, 4553.
51. Truhlar, D. G.; Kuppermann, A. J Am Chem Soc 1971, 93, 1840.
52. Fukui, K. In The World of Quantum Chemistry; Daudel, R., Pullman, B., Eds.; Reidel: Dordrecht, 1974; pp 113-141.
53. Pariseau, M. A.; Suzuki, I.; Overend, J. J Chem Phys 1965, 42, 2335.
54. Isaacson, A. D.; Truhlar, D. G.; Scanion, K.; Overend, J. J Chem Phys 1981, 75, 3017.
55. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations; McGraw-Hill: New York, 1955; p 54 ff.
56. Truhlar, D. G.; Brown, F. B.; Steckler, R.; Isaacson, A. D. In The Theory of Chemical Reaction Dynamics; Clary, D. C., Ed.; D. Reidel: Dordrecht, 1986; pp 285-329.
57. Natanson, G. A.; Garrett, B. C.; Truong, T. N.; Joseph, T.; Truhlar, D. G. J Chem Phys 1991, 94, 7875.
58. Jackels, C. F.; Gu, Z.; Truhlar, D. G. J Chem Phys 1995, 102, 3188.
59. Nguyen, K. A.; Jackels, C. F.; Truhlar, D. G. J Chem Phys 1996, 104, 6491.
60. Chuang, Y.-Y.; Truhlar, D. G. J Chem Phys 1997, 107, 83;
61. Chuang, Y.-Y.; Truhlar, D. G. J Phys Chem A 1998, 102, 242.
62. Garrett, B. C.; Truhlar, D. G. J Chem Phys 1980, 72, 3460.
63. Villa, J.; Truhlar, D. G. Theoret Chem Acc 1997, 97, 317.
64. Heidrich, D. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D., Ed.; Kluwer: Dordrecht, 1995; pp 1-10.
65. Fast, P. L.; Corchado, J. C.; Truhlar, D. G. J Chem Phys 1998, 109, 6237.
66. Marcus, R. A. J Chem Phys 1966, 45, 4493.
67. Kuppermann, A.; Adams, J. T.; Truhlar, D. G. Abstr Pap Int Conf Phys Electron At Collisions 1973, 8, 149.
68. Skodje, R. T.; Truhlar, D. G.; Garrett, B. C. J Chem Phys 1982, 77, 5955.
69. Miller, W. H. Adv Chem Phys 1974, 25, 69.
70. George, T. F.; Miller, W. H. J Chem Phys 1972, 56, 5722.
71. Miller, W. H. J Chem Phys 1975, 62, 1899.
72. Garrett, B. C.; Truhlar, D. G. J Phys Chem 1979, 83, 2921.
73. Kreevoy, M. M.; Ostovic, D.; Truhlar, D. G.; Garrett, B. C. J Phys Chem 1986, 90, 3766.
74. Albu, T.; Corchado, J. C.; Truhlar, D. G. J Phys Chem A 2001, 105, 8465.
75. Wonchoba, S. E.; Truhlar, D. G. J Chem Phys 1993, 99, 9637.
76. Lynch, G. C.; Halvick, P.; Truhlar, D. G.; Garrett, B. C.; Schwenke, D. W.; Kouri, D. J. Zeitschrift für Naturforschung 1989, 44a, 427.
77. Chatfield, D. C.; Friedman, R. S.; Truhlar, D. G.; Schwenke, D. W. Faraday Discuss Chem Soc 1991, 91, 289.
78. Chatfield, D. C.; Friedman, R. S.; Mielke, S. L.; Lynch, G. C.; Allison, T. C.; Truhlar, D. G.; Schwenke, D. W. In Dynamics and Molecules and Chemical Reactions; Wyatt, R. E., Zhang, J. Z. H., Eds.; Marcel Dekker: New York, 1996; pp 323-386.
79. Eliason, M. A.; Hirschfelder, J. O. J Chem Phys 1959, 30, 1426.
80. Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J Phys Chem 1980, 84, 1730; erratum 1983, 87, 4554.
81. Garrett, B. C.; Joseph, T.; Truong, T. N.; Truhlar, D. G. Chem Phys 1989, 136, 271; erratum 1990, 140, 207.
82. Truong, T. N.; Lu, D.-h.; Lynch, G. C.; Liu, Y.-P.; Melissas, V. S.; Stewart, J. J. P.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Gonzlez-Lafont, A.; Rai, S. N.; Hancock, G. C.; Joseph, T.; Truhlar, D. G. Comput Phys Commun 1993, 75, 143.
83. Chuang, Y.-Y.; Radhakrishnan, M. L.; Fast, P. L.; Cramer, C. J.; Truhlar, D. G. J Phys Chem A 1999, 103, 4893.
84. Pu, J.; Corchado, J. C.; Truhlar, D. G. J Chem Phys 2001, 115, 6266.
85. Pu, J.; Truhlar, D. G. J Chem Phys 2002, 117, 1479.
86. Huarte-Larranaga, F.; Manthe, U. J Chem Phys 2002, 117, 4634.
87. Truhlar, D. G.; Garrett, B. C. J Am Chem Soc 1989, 111, 1232.
88. Kramers, H. A. Physica (The Hague) 1940, 7, 284.
89. Hynes, J. T. In Theory of Chemical Reaction Dynamics, Vol. 4; Baer, M., Ed.; CRC Press: Boca Raton, 1985; pp 171-234.
90. Grote, R. F.; Hynes, J. T. J Chem Phys 1980, 73, 2715.
91. Kreevoy, M. M.; Truhlar, D. G. Tech Chem (NY), 4th ed. 1986, 6 (Pt. 1), 13-95.
92. van der Zwan, G.; Hynes, J. T. J Chem Phys 1983, 78, 4174.
93. Dakhnovskii, Y. I.; Ovchinnikov, A. A. Phys Lett 1985, 113A, 147.
94. Pollak, E. J Chem Phys 1986, 85, 865.
95. Tucker, S. C. In New Trends in Kramers' Reaction Rate Theory; Talkner, P.; Hänggi, P., Eds.; Kluwer: Dordrecht, 1995; p 5-46.
96. Tucker, S. C.; Truhlar, D. G. In New Theoretical Concepts for Understanding Organic Reactions, Bertrán, J., Csizmadia, I. G., Eds.; Kluwer: Dordrecht, 1989; pp 291-346.
97. Alhambra, C.; Wu, L.; Zhang, Z.-Y.; Gao, J. J Am Chem Soc 1998, 120, 3858.
98. Zhang, Y.; Liu, H.; Yang, W. J Chem Phys 2000, 112, 3483.
99. Villa, A.; Warshel, A. J Phys Chem B 2001, 105, 7887.
100. Billeter, S. R.; Webb, S. P.; Agarwal, P. K.; Iordanov, T.; Hammes-Schiffer, S. J Am Chem Soc 2001, 123, 11262.
101. Gao, J.; Truhlar, D. G. Annu Rev Phys Chem 2002, 53, 467.
102. Feierberg, I.; Aqvist, J. Theo Chem Acc 2002, 108, 71.
103. Kollman, P. A.; Kuhn, B.; Peraekylae, M. J Phys Chem 2002, 106, 1537.
104. Cui, Q.; Elstner, M.; Karplus, M. J Phys Chem B 2002, 106, 2721.
105. Cummins, P. L.; Greatbanks, S. P.; Rendell, A. P.; Gready, J. E. J Phys Chem B 2002, 106, 9934;
106. Cummins, P. L.; Gready, J. E. Theochem 2003, 632, 247.
107. Andres Cisneros, G.; Liu, H.; Zhang, Y.; Yang, W. J Am Chem Soc 2002, 125, 10384.
108. Thomas, A.; Field, M. J. J Am Chem Soc 2002, 124, 12432.
109. Marti, S.; Roca, A.; Andres, J.; Moliner, V.; Silla, E.; Tunon, I.; Bertran, J. Chem Soc Rev 2004, 33, 98.
110. Jorgensen, W. L.; Blake, J. F.; Madura, J. D.; Wierschke, S. D. ACS Symp Ser 1987, 353, 200.
111. Gao, J.; Kia, X. ACS Symp Ser 1994, 568, 212.
112. Severance, D. L.; Jorgensen, W. L. ACS Symp Ser 1994, 568, 243.
113. Gao, J. Ace Chem Res 1996, 29, 298.
114. Gonzalez-Lafont, A.; Lluch, J. M.; Bertrán, J. In Solvent Effects and Chemical Reactivity, Tapia, O., Bertrán, J., Eds.; Kluwer: Dordrecht, 1996; pp 125-177.
115. Rivail, J. L. In New Theoretical Concepts for Understanding Organic Reactions, Bertrán, J., Csizmadia, I. G., Eds.; Kluwer: Dordrecht, 1989; pp 219-229.
116. Bertrán, J. Ibid, pp 231-255.
117. Cramer, C. J.; Truhlar, D. G. In Solvent Effects and Chemical Reactivity, Tapia, O., Bertrán, J., Eds.; Kluwer: Dordrecht, 1996; pp 1-80.
118. Hu, W.-P.; Rossi, I.; Corchado, J. C.; Truhlar, D. G. J Phys Chem A 1997, 101, 6911.
119. Patey, G. N.; Valleau, J. P. J Chem Phys 1975, 63, 2334.
120. Pangali, C.; Rau, M.; Berne, B. J. J Chem Phys 1979, 71, 2975.
121. Berkowitz, M.; Karim, O. A.; McCammon, J. A.; Rossky, P. J. Chem Phys Lett 1984, 105, 557.
122. Beutler, T. C.; van Gunsteren, W. F. J Chem Phys 1994, 100, 1492.
123. Schenter, G. K.; Garrett, B. C.; Truhlar, D. G. J Chem Phys 2003, 119, 5828.
124. Gertner, B. J.; Bergsma, J. P.; Wilson, K. R.; Lee, S.; Hynes, J. T. J Chem Phys 1987, 86, 1377.
125. Kierstad, W. P.; Wilson, K. R.; Hynes, J. T. J Chem Phys 1991, 95, 5256.
126. Hynes, J. T. In Solvent Effects and Chemical Reactivity; Tapia, O.; Bertran, J.; Eds.; Kluwer: Dordrecht, 1996; pp 231-258.
127. Jorgensen, W. L.; Ravimohan, C. J Chem Phys 1985, 83, 3050.
128. Kollman, P. Chem Rev 1993, 93, 2395.
129. Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227.
130. Singh, U. C.; Kollman, P. A. J Comput Chem 1986, 7, 718.
131. Field, M. J.; Bash, P. A.; Karplus, M. J Comput Chem 1990, 11, 700.
132. Gao, J. Rev Comp Chem 1995, 7, 119.
133. Gao, J.; Amara, P.; Alhambra, C.; Field, M. J. J Phys Chem A 1998, 102, 4714.
134. Amara, P.; Field, M. J.; Alhambra, C.; Gao, J. Theor Chem Acc 2000, 104, 336.
135. Amara, P.; Field, M. J Theor Chem Ace 2003, 109, 43.
136. Truhlar, D. G. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D., Ed.; Kluwer: Dordrecht, 1995; pp 229-255.
137. Sicinska, D.; Dybala-Defratyka, A.; Kolodziejska-Huben, M.; Jankowski, S.; Truhlar, D. G.; Paneth, P. (unpublished).
138. Dybala-Defratyka, A.; Banerjee, R.; Truhlar, D. G.; Paneth, P. (unpublished).
139. Ghisla, S.; Thorpe, C. Eur J Biochem 2004, 271, 494.
140. Northrop, D. B. Annu Rev Biochem 1981, 50, 103.
141. Anderson, S. R.; Anderson, V. E.; Knowles, J. R. Biochemistry 1994, 33, 10545.
142. Bahnson, B. J.; Park, D.-H.; Kim, K.; Plapp, B. V.; Klinman, J. P. Biochemistry 1993, 32, 5503.
143. Bahnson, B. J.; Klinman, J. P. Methods Enzymol 1995, 249, 373.
144. Brooks, H. B.; Jones, L. H.; Davidson, V. L. Biochemistry 1993, 32, 2725.
145. Basran, J.; Stucliffe, M. J.; Scrutton, N. S. Biochemistry 1999, 38, 3218.
146. van Tilbeurgh, H.; Jenkins, J.; Chiadmi, M.; Janin, J.; Wodak, J. S.; Mrabet, N. T.; Lambeir, A.-M. Biochemistry 1992, 31, 5467.
147. Jenkins, J.; Janin, J.; Ray, F.; Chiadmi, M.; Tilbeurgh, H.; Lasters, I.; DeMaeyer, M.; Belle, D. V.; Wodak, S. J.; Lauwerays, M.; Staussens, P.; Mrabat, N. T.; Snauwaert, J.; Matthyssens, G.; Lambeir, A.-M. Biochemistry 1992, 31, 5449.
148. Lee, C.; Bagdasarian, M.; Meng, M.; Ziekus, J. G. J Biol Chem 1990, 265, 19082.
149. van Bastelaere, P. B. M.; Kersters, H. L. M.; Lambeir, A.-M. Biochem J 1995, 307, 135.
150. Fierke, C. A.; Johnson, K. A.; Benkovic, S. J. Biochemistry 1987, 26, 4085.
151. Sikorski, S.; Wang, L.; Markham, K. A.; Rajgopalan, P. T. R.; Benkovic, S. J.; Kohen, A. J Am Chem Soc 2004, 126, 4778.
152. Cha, Y.; Murray, C. J.; Klinman, J. P. Science 1989, 243, 1325.
153. Rucker, J.; Klinman, J. P. J Am Chem Soc 1999, 121, 1997.
154. Kohen, A.; Klinman, J. P. Ace Chem Res 1998, 31, 397.
155. Bahnson, B. J.; Colby, T. D.; Chin, J. K.; Goldstein, B. M.; Klinman, J. P. Proc Natl Acad Sci USA 1997, 94, 12797.
156. Kohen, A.; Klinman, J. P. Chem Biol 1999, 6, R191.
157. Webb, S. P.; Agarwal, P. K.; Hammes-Schiffer, S. J Phys Chem B 2000, 104, 8884.
158. Mincer, J. S.; Schwartz, S. D. J Phys Chem B 2003, 107, 366.
159. Swain, C. G.; Stivers, E. G.; Reuwer, J. F., Jr.; Schaad, L. J. J Am Chem Soc 1958, 107, 5885.
160. Lu, D.-h.; Maurice, D.; Truhlar, D. G. J Am Chem Soc 1990, 112, 6206.
161. Billeter, S. R.; Webb, S. P.; Iordonov, P.; Agarwal, P. K.; Hammes-Schiffer, S. J Chem Phys 2001, 114, 6925.
162. Sun, D.; Davidson, V. L. Progr Reaction Kinet Mech 2002, 27, 209.
163. Faulder, P. F.; Tresadern, G.; Chohan, K. K.; Scrutton, N. S.; Sutcliffe, M. J.; Hillier, I. H.; Burton, N. A. J Am Chem Soc 2001, 123, 8604.
164. Tresadern, G.; McNamara, J. P.; Mohr, M.; Wang, H.; Burton, N. A.; Hillier, I. H. Chem Phys Lett 2002, 358, 489.
165. Tresadern, G.; Nunez, S.; Faulder, P. F.; Wang, H.; Hillier, I. H.; Burton, N. A. Faraday Discuss 2002, 122, 223.
166. Zuev, P. S.; Sheridan, R. S.; Albu, T. V.; Truhlar, D. G.; Hrovat, D. A.; Borden, W. T. Science 2003, 299, 867.
167. Bhosale, S. H.; Rao, M. B.; Deshpande, V. V. Microbiol Rev 1996, 60, 280.
168. Lavie, A.; Allen, K. N.; Petsko, G. A.; Ringe, D. Biochemistry 1994, 33, 5469.
169. Cody, V.; Galitsky, N.; Luft, J. R.; Pangborn, W.; Rosowsky, A.; Blakely, R. L. Biochemistry 1997, 36, 13897.
170. Polshakov, V. I.; Birdsall, B.; Gradwell, M. J.; Feeney, J. THEOCHEM 1995, 357, 207.
171. Osborne, M. J.; Schnell, J.; Benkovic, S. J.; Dyson, H. J.; Wright, R. E. Biochemistry 2001, 40, 9846.
172. Agarwal, P. K.; Billeter, S. P.; Hammes-Schiffer, S. J Phys Chem B 2002, 106, 3283.
173. Hammes-Schiffer, S. Biochemistry 2002, 41, 13335.
174. Benkovic, S. J.; Hammes-Schiffer, S. Science 2003, 301, 1196.
175. Garcia-Viloca, M.; Truhlar, D. G.; Gao, J. J Molec Biol 2003, 327, 549.
176. Hammes-Schiffer, S. Current Opinion in Structural Biology 2004, 14, 192.