Combining electronic structure methods with the calculation of hydrogen vibrational wavefunctions: Application to hydride transfer in liver alcohol dehydrogenase

Journal of Physical Chemistry B

Volumn 104, Issue 37, 2000, Pages 8884-8894

  Webb, Simon P ^a   Agarwal, Pratul K ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; COMPUTATIONAL METHODS; HYDRIDES; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; PHASE TRANSITIONS; POTENTIAL ENERGY; QUANTUM THEORY;

BENZYL ALCOHOL; HYDROGEN TUNNELING; HYDROGEN VIBRATIONAL WAVEFUNCTION; LIVER ALCOHOL DEHYDROGENASE;

ELECTRONIC STRUCTURE;

EID: 0034269897     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001635n     Document Type: Article

References (30)

1. Cha, Y.; Murray, C. J.; Künman, J. P. Science 1989, 243, 1325.
2. Bahnson, B. J.; Park, D.-H.; Kim, K.; Plapp, B. V.; Klinman, J. P. Biochemistry 1993, 32, 5503.
3. Bahnson, B. J.; Colby, T. D.; Chin, J. K.; Goldstein, B. M.; Klinman, J. P. Proc. Natl. Acad. Sci. 1997, 94, 12797.
4. Colby, D. C.; Bahnson, B. J.; Chin, J. K.; Klinman, J. P.; Goldstein, B. M. Biochemistry 1998, 37, 9295.
5. Bahnson, B. J.; Klinman, J. P. Methods Enzymol. 1995, 249, 374.
6. Kohen, A.; Klinman, J. P. Acc. Chem. Res. 1998, 31, 397.
7. Kreevoy, M. M.; Ostovic, D.; Lee, I.-S. H.; Binder, D. A.; King, G. W. J. Am. Chem. Soc. 1988, 110, 524.
8. Kim, Y.; Truhlar, D. G.; Kreevoy, M. M. J. Am. Chem. Soc. 1991, 113, 7837.
9. Yadav, A.; Jackson, R. M.; Holbrook, J. J.; Warshel, A. J. Am. Chem. Soc. 1991, 113, 4800.
10. Hwang, J.-K.; Chu, Z. T.; Yadav, A.; Warshel, A. J. Phys. Chem. 1991, 95, 8445.
11. Bruno, W. J.; Bialek, W. Biophys. J. 1992, 63, 689.
12. Rucker, J.; Klinman, J. P. J. Am. Chem. Soc. 1999, 121, 1997.
13. Agarwal, P. K.; Webb, S. P.; Hammes-Schiffer, S. J. Am. Chem. Soc. 2000, 122, 4803.
14. Ando, K.; Hynes, J. T. J. Phys. Chem. B 1997, 101, 10464.
15. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. Theory of Chemical Reaction Dynamics, Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985; Vol. 4.
16. Miller, W. H.; Ruf, B. A.; Chang, Y.-T. J. Chem. Phys. 1988, 89, 6298.
17. Garrett, B. C.; Joseph, T.; Truong, T. N.; Truhlar, D. G. Chem. Phys. 1989, 136, 271.
18. Binkley, J. S.; Pople, J. A.; Hebere, W. J. J. Am. Chem. Soc. 1980, 102, 939.
19. Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J. Am. Chem. Soc. 1983, 104, 2797.
20. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1987, 8, 861.
21. Gonzales, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
22. Boys, F. S. The Quantum Theory of Atoms, Molecules and Solids; Academic Press: New York, 1966.
23. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
24. Gaussian 98, Revision A.6, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.; Gaussian 98, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
25. Webb, S. P.; Hammes-Schiffer, S. J. Chem. Phys., in press.
26. Marston, C. C.; Balint-Kurti, G. G. J. Chem. Phys. 1989, 91, 3571.
27. Shearer, G. L.; Kim, K.; Lee, K. M.; Wang, C. K.; Plapp, B. V. Biochemistry 1993, 32, 11186.
28. Almarsson, Ö.; Bruice, T. C. J. Am. Chem. Soc. 1993, 115, 2125.
29. Wu, Y.-D.; Houk, K. N. J. Am. Chem. Soc. 1991, 113, 2353.
30. Hammes-Schiffer, S. J. Phys. Chem. A 1998, 102, 10443.