Fluctuating charge, polarizable dipole, and combined models: Parameterization from ab initio quantum chemistry

Journal of Physical Chemistry B

Volumn 103, Issue 22, 1999, Pages 4730-4737

  Stern, Harry A ^a   Kaminski, George A ^a   Banks, Jay L ^a   Zhou, Ruhong ^b   Berne, B J ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000560203     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984498r     Document Type: Article

References (31)

1. Banks, J. L.; Kaminski, G. A.; Zhou, R.; Mainz, D. T.; Berne, B. J.; Friesner, R. A. J. Chem. Phys. 1999, 110, 741.
2. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 107, 6141.
3. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225.
4. Rappé, A. K.; Goddard, W. A. J. Phys. Chem. 1991, 95, 3358.
5. Sprik, M.; Klein, M. L. J. Chem. Phys. 1988, 89, 7556.
6. Zhu, S.-B.; Singh, S.; Robinson, G. W. J. Chem. Phys. 1991, 95, 2791.
7. Liu, Y. P.; Kim, K.; Berne, B. J.; Friesner, R. A.; Rick, S. W. J. Chem. Phys. 1998, 108, 4739.
8. York, D.; Yang, W. J. Chem. Phys. 1996, 104, 159.
9. Applequist, J.; Carl, J. R.; Fung, K.-K. J. Am. Chem. Soc. 1972, 94, 2952.
10. Thole, B. T. Chem. Phys. 1981, 59, 341.
11. Rullmann, J. A. C.; van Duijnen, P. Th. Mol. Phys. 1988, 63, 451.
12. Ahlström, P.; Wallqvist, A.; Engström, S.; Jönsson, B. Mol. Phys. 1989, 68, 563.
13. Cieplak, P.; Kollman, P. A. J. Chem. Phys. 1990, 92, 6755.
14. Dinur, U. J. Chem. Phys. 1993, 97, 7894.
15. Bernardo, D. N.; Ding, Y.; Krogh-Jespersen, K.; Levy, R. M. J. Phys. Chem. 1994, 95, 4180.
16. Stone, A. J. Mol. Phys. 1985, 56, 1065.
17. Miller, K. J. J. Am. Chem. Soc. 1990, 112, 8533.
18. Voisin, C.; Cartier, A. THEOCHEM (J. Mol. Struct.) 1993, 105, 35.
19. Itskowitz, P.; Berkowitz, M. L. J. Phys. Chem. A 1997, 101, 5687.
20. Burnham, C. J.; Jichen, Li.; Xantheas, S. S.; Leslie, M. J. Chem. Phys. 1999, 110, 4566.
21. Gao, J.; Habibollazadeh, D.; Shao, L. J. Phys. Chem. 1995, 99, 16460.
22. Caldwell, J. W.; Kollman, P. A. J. Phys. Chem. 1995, 99, 6208.
23. Momany, F. J. Chem. Phys. 1978, 82, 592.
24. Bayly, C. I.; Cieplak P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269.
25. See, for example: Press et al. Numerical Recipes in FORTRAN: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: New York, 1992.
26. Jaguar v3.0; Schrödinger, Inc.: Portland, OR, 1997.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
29. Kaminski, G. A. In preparation.
30. Jorgensen, W. L. BOSS, Version 3.6; Yale University: New Haven, CT, 1995.
31. Beachy, M. D.; Chasman, D.; Murphy, R. B.; Halgren, T. A.; Friesner, R. A. J. Am. Chem. Soc. 1997, 119, 5909.