Towards improved force fields: III. Polarization through modified atomic charges

Journal of Computational Chemistry

Volumn 20, Issue 7, 1999, Pages 704-712

  Winn, Peter J ^a   Ferenczy, György G ^b   Reynolds, Christopher A ^a  

^a UNIVERSITY OF ESSEX   (United Kingdom)

^b BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

Author keywords

Atomic charges; Force fields; Induction; Multipole; Polarization

Indexed keywords

EID: 0000959429     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199905)20:7<704::AID-JCC5>3.0.CO;2-T     Document Type: Article

References (30)

1. Winn, P. J.; Ferenczy, G. G; Reynolds, C. A. J Phys Chem A, 1997, 101, 5437-5445.
2. Bottcher,C J. F. (a) The Theory of Electric Polarisation, vol 1, 2nd ed, Elsevier: Amsterdam, 1993.
3. (b) Van Belle, D.; Couplet, I.; Prevost, M.; Wodak, S. J. J Mol Biol 1987, 198, 721-735.
4. (a) Caldwell, J.; Dang, L. X.; Kollman, P. A. J Am Chem Soc 1990, 112, 9144-9147;
5. (b) Ahlstrom, P.; Wallquist, A.; Engstrom, S.; Jonson, B. Mol Phys 1989, 68, 563-581.
6. (a) Ahlstrom, P.; Wallquist, A.; Engstrom, S.; Jonson, B. Mol Phys 1989, 68, 563-581;
7. (b) Van Belle, D.; Couplet, I.; Prevost, M.; Wodak, S. J. J Mol Biol 1987, 198, 721-735.
8. Rappe, A. K.; Goddard, W. A. J Phys Chem 1991, 95, 3358-3363.
9. Sprik, M. J Phys Chem 1991, 95, 2283-2291.
10. Rick, S. W.; Berne, B. J. J Am Chem Soc 1996, 118, 672-679.
11. See ref. 5 of ref. 1 and references therein.
12. Zhu, S.-B.; Yao, S.; Zhu, J.-B.; Singh, S.; Robinson, G. W. J Phys Chem 1991, 95, 6211-6217.
13. Stone, A. J. Chem Phys Lett 1981, 83, 233-239.
14. Ferenczy, G. G. J Comput Chem 1991, 12, 913-917.
15. Chipot, C.; Ángyán, J. G.; Ferenczy, G. G.; Scheraga, H. A. J Phys Chem 1993, 97, 6628-6636.
16. Ferenczy, G. G.; Winn, P. J.; Reynolds, C. A. J Phys Chem A 1997, 101, 5446-5455.
17. Wu, J. H.; Winn, P. J.; Ferenczy, G. G.; Reynolds, C. A. Int J Quantum Chem Biophys Quarterly 1999, 73.
18. Miller, K. J.; Savchik, J. A. J Am Chem Soc 1979, 101, 7206-7213.
19. Reynolds, C. A.; Essex, J. W.; Richards, W. G. J Am Chem Soc 1992, 114, 9075-9079, and references therein.
20. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Macmillan: New York, 1982.
21. Amos, R. D.; Alberts, I. L.; Andrews, J. S.; Colwell, S. M.; Handy, N. C.; Jayatilaka, D.; Knowles, P. J.; Kobayashi, R.; Koga, N.; Laidig, K. E.; Maslen, P. E.; Murray, C. W.; Rice, J. E.; Sanz, J.; Simandiras, E. D.; Stone, A. J.; Su, M. D. Cambridge Analytic Derivatives Package, Issue 5, Cambridge, 1992.
22. Hariharan, P. C.; Pople, J. A. Theor Chim Acta 1973, 28, 213-222.
23. Stewart, J. J. P. J Comput Chem 1989, 10, 221-264.
24. Krishnan, R.; Binkley, J. S.; Seeger,R.; Pople, J. A. J Chem Phys 1980, 72, 650-654.
25. Pearlman, D. A; Case, D. A.; Caldwell, C. J.; Seibel, G. C.; Singh, U. C; Weiner, P. K.; Kollman, P. A. AMBER, Version 4.0, Department of Pharmaceutical Chemistry, University of California, San Francisco, CA, 1991.
26. (a) Hobza, P.; Zahradnik, R. Chem Rev 1988, 88, 871-897;
27. (b) Boys, S. F.; Bernadi, F. Mol Phys 1970, 19, 553-566.
28. Reynolds, C. A.; Ferenczy, G. G.; Richards, W. G. J Mol Struct (Theochem) 1992, 256, 249-269.
29. Koch, U.; Popelier, P. L. A.; Stone, A. J. Chem Phys Lett 1995, 238, 253-260.
30. Symons, M. C. R. J Mol Struct (Theochem) 1993, 297, 133-140.