Hybrid quantum mechanical/molecular mechanical fluctuating charge models for condensed phase simulations

Molecular Physics

Volumn 91, Issue 5, 1997, Pages 835-846

  Field, Martin J ^a  

^a INSTITUT DE BIOLOGIE STRUCTURALE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001191678     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/002689797170941     Document Type: Article

References (29)

1. Warshel, A., and Levitt, M., 1976. J. molec. Biol., 103:227
2. Warshel, A., 1991. Computer Modeling of Chemical Reactions in Enzymes and Solutions, New York:Wiley.
3. Field, M. J., 1993. Computer Simulation of Biomolecular Systems:Theoretical and Experimental Applications, Edited by:van Gunsteren, W. F., Weiner, P. K., and Wilkinson, A. J., Vol. 2, 82Leiden:ESCOM.
4. Gao, J., 1995. Reviews in Computational Chemistry, Edited by:Lipkowitz, K. B., and Boyd, D. B., Vol. 7, 119New York:VCH.
5. Thompson, M. A., and Schenter, G. K., 1995. J. phys. Chem., 99:6374
6. Thompson, M. A., 1996. J. phys. Chem., 100:14 492
7. Rappé, A. K., and Goddard, W. A., III. 1991. Molec. Phys., 95:3358
8. Rick, S. W., Stuart, S. J., and Berne, B. J., 1994. J. chem. Phys., 101:6141
9. Szabo, A., and Ostlund, N. S., 1989. Modern Quantum Chemistry:Introduction to Advanced Electronic Structure Theory, New York:McGraw-Hill.
10. Pople, J. A., and Beveridge, D. L., 1970. Approximate Molecular Orbital Theory, New York:McGraw-Hill.
11. Parr, R. G., and Yang, W., 1989. Density Functional Theory of Atoms and Molecules, Oxford University Press.
12. Gao, J., 1997. J. phys. Chem. B, 101:657
13. Borgis, D., and Staib, A., 1995. Chem. Phys. Lett., 238:187
14. Field, M. J., Bash, P. A., and Karplus, M., 1990. J. comput. Chem., 11:700
15. Car, R., and Parrinello, M., 1985. Phys. Rev. Lett., 55:2471
16. Field, M. J., 1991. J. phys. Chem., 95:5104
17. Dewar, M. J. S., Zoebisch, E. G., Healy, E. F., and Stewart, J. J. P., 1985. J. Amer. chem. Soc., 107:3902
18. Hehre, W. J., Radom, L., Schleyer, P. V. R., and Pople, J. A., 1986. Ab Initio Molecular Orbital Theory, New York:Wiley.
19. Hehre, W. J., Stewart, R. F., and Pople, J. A., 1969. J. chem. Phys., 51:2657
20. Gao, J., and Xia, X., 1992. Science, 258:631
21. Freindorf, M., and Gao, J., 1996. J. comput. Chem., 17:386
22. Allen, M. P., and Tildesley, D. J., 1987. Computer Simulation of L iquids, Oxford:Clarendon.
23. Jorgensen, W. L., 1983. J. phys. Chem., 87:5304
24. Jorgensen, W. L., Chandrasekar, J., Madura, J. D., Impey, R. W., and Klein, M. L., 1983. J. chem. Phys., 79:926
25. Herndon, W. C., and Radhakrishnan, T. P., 1988. Chem. Phys. Lett., 148:492
26. Jorgensen, W. L., and Madura, J. D., 1983. J. Amer. chem. Soc., 105:1407
27. Owicki, J. C., and Scheraga, H. A., 1977. J. Amer. chem. Soc., 99:7414
28. Jorgensen, W. L., Gao, J., and Ravimohan, C., 1985. J. phys. Chem., 89:3470
29. Yang, W., 1991. Phys. Rev. Lett., 66:1438