AM1/TIP3P molecular dynamics simulation of imidazole proton-relay processes in aqueous solution

Chemical Physics Letters

Volumn 297, Issue 1-2, 1998, Pages 38-44

  Li, G S ^a   Martins Costa, M T C ^a   Millot, C ^a   Ruiz Lopez M F ^a  

^a NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002305976     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01128-2     Document Type: Article

References (35)

1. A. Fersht, Enzyme Structure and Mechanism, 2nd ed., W.H. Freeman, New York, 1985.
2. K. Hofmann, in: A. Weissberger (Ed.), The Chemistry of Heterocyclic Compounds: Imidazole and Its Derivatives (Part I), vol. 6, Interscience, London, 1953.
3. M.R. Grimmett, Imidazoles and Their Benzo Derivatives, Comprehensive Heterocyclic Chemistry, vol. 5, Pergamon, Oxford, 1984.
4. Weinstein H., Muzarek A.P., Osman R., Topiol S. Mol. Pharmacol. 29:1986;28.
5. Bachovchin W.W., Roberts J.D. J. Am. Chem. Soc. 100:1978;8041.
6. Warshel A., Russell S. J. Am. Chem. Soc. 108:1986;6579.
7. Frey P.A. Science. 269:1995;104.
8. Ash E.L., Sudmeier J.L., De Fabo E.C., Bachovchin W.W. Science. 278:1997;1128.
9. Worth G.A., King P.M., Richards W.G. Biochim. Biophys. Acta. 993:1989;134.
10. Worth G.A., Richards W.G. J. Am. Chem. Soc. 116:1994;239.
11. Li G.-S., Maigret B., Ruiz-López M.F. J. Phys. Chem. A. 101:1997;7885.
12. Topol I.A., Tawa G.J., Burt S.K., Rashin A.A. J. Phys. Chem. A. 101:1997;10075.
13. Umeyama H., Imamura A., Nagata C., Hanano M. J. Theor. Biol. 41:1973;485.
14. Scheiner S., Kleier D.A., Lipscomb W.N. Proc. Natl. Acad. Sci. USA. 72:1975;2606.
15. Kollman P.A., Hayes D.M. J. Am. Chem. Soc. 103:1981;2955.
16. Scheiner S., Yi M. J. Phys. Chem. 100:1996;9235.
17. Li G.-S., Maigret B., Rinaldi D., Ruiz-López M.F. J. Comput. Chem. 19:1998;1675.
18. Umeyama H., Hirono S., Nakagawa S. Proc. Natl. Acad. Sci. USA. 81:1984;6266.
19. Longo E., Stamato F.M.L.G., Ferreira R., Tapia O. J. Theor. Biol. 112:1985;783.
20. Warshel A., Náray-Szabó G., Sussman F., Hwang J.-K. Biochemistry. 28:1989;3629.
21. Kreevoy M.M. Adv. Phys. Org. Chem. 6:1968;63.
22. Warshel A., Sussman F., Hwang J.-K. J. Mol. Biol. 201:1988;139.
23. Warshel A., Weiss R.M. J. Am. Chem. Soc. 102:1980;6218.
24. Warshel A., Levitt M. J. Mol. Biol. 103:1976;227.
25. Gao J. Rev. Comput. Chem. 7:1996;119.
26. Liu H., Müller-Plathe F., van Gunsteren W.F. J. Mol. Biol. 261:1996;454.
27. Tuñón I., Martins-Costa M.T.C., Millot C., Ruiz-López M.F. J. Chem. Phys. 106:1997;3633.
28. Strnad M., Martins-Costa M.T.C., Millot C., Tuñón I., Ruiz-López M.F., Rivail J.L. J. Chem. Phys. 106:1997;3643.
29. Bentzien J., Muller R.P., Florian J., Warshel A. J. Phys. Chem. 102:1998;2293.
30. M.T.C. Martins-Costa, C. Millot, CHIMISTE/MM.
31. Dewar M.J.S., Zoebisch E.G., Healy E.F., Stewart J.J.P. J. Am. Chem. Soc. 107:1985;3902.
32. Bachovchin W.W. Biochemistry. 25:1986;7751.
33. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. J. Chem. Phys. 79:1983;926.
34. Kurz J.L., Kurz L.C. J. Am. Chem. Soc. 94:1972;4451.
35. Antonczak S., Monard G., Ruiz-López M.F., Rivail J.-L. J. Am. Chem. Soc. 120:1998;8825.