Toward improved force fields. 2. Effective distributed multipoles

Journal of Physical Chemistry A

Volumn 101, Issue 30, 1997, Pages 5446-5455

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

^a INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^b GEDEON RICHTER LTD   (Hungary)

^c UNIVERSITY OF ESSEX   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; ELECTRIC FIELD EFFECTS; ELECTROSTATICS; MATHEMATICAL MODELS; MOLECULES; POLARIZATION;

DIPOLES; MULTIPOLES;

ELECTRIC CHARGE;

EID: 0031188229     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9712011     Document Type: Article

References (36)

1. Stone, A. J. Chem. Phys. Lett. 1981, 83, 233-239.
2. Buckingham, A. D.; Fowler, P. W. Can. J. Chem. 1985, 63, 2018-2025.
3. Price, S. L.; Stone, A. J. J. Chem. Phys. 1987, 86, 2859-2868.
4. Wales, D. J.; Popelier, P. L. A.; Stone, A. J. J. Chem. Phys. 1995, 102, 5551-5565.
5. Sokalski, W. A.; Poirier, R. A. Chem. Phys. Lett. 1983, 98, 86-92. Sokalski, W. A.; Sawaryn, A. J. Chem. Phys. 1987, 87, 526-534 . Roszak, S.; Sokalski, W. A.; Kaufman, J. J. J. Comput. Chem. 1987, 13, 944-951.
6. Sokalski, W. A.; Poirier, R. A. Chem. Phys. Lett. 1983, 98, 86-92. Sokalski, W. A.; Sawaryn, A. J. Chem. Phys. 1987, 87, 526-534 . Roszak, S.; Sokalski, W. A.; Kaufman, J. J. J. Comput. Chem. 1987, 13, 944-951.
7. Sokalski, W. A.; Poirier, R. A. Chem. Phys. Lett. 1983, 98, 86-92. Sokalski, W. A.; Sawaryn, A. J. Chem. Phys. 1987, 87, 526-534 . Roszak, S.; Sokalski, W. A.; Kaufman, J. J. J. Comput. Chem. 1987, 13, 944-951.
8. Hirshfeld, F. L. Theor. Chim. Acta 1977, 44, 129-138.
9. Vigne-Maeder, F.; Claverie, P. J. Chem. Phys. 1988, 88, 4934-4948.
10. Spackman, M. A. J. Chem. Phys. 1986, 85, 6587-6601.
11. Momany, F. A. J. Phys. Chem. 1978, 82, 592-601. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304-323. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129-145.
12. Momany, F. A. J. Phys. Chem. 1978, 82, 592-601. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304-323. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129-145.
13. Momany, F. A. J. Phys. Chem. 1978, 82, 592-601. Cox, S. R.; Williams, D. E. J. Comput. Chem. 1981, 2, 304-323. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129-145.
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. Winn, P. J.; Ferenczy, G. G.; Reynolds, C. A. J. Phys. Chem. A 1997, 101, 5437-5445.
17. Náray-Szabó, G.; Ferenczy, G. G. Chem. Rev. 1995, 95, 829-847.
18. Williams, D. E. J. Comput. Chem. 1988, 9, 745-763.
19. Kong, J.; Yan, J.-M. Int. J. Quantum Chem. 46, 239-255.
20. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718-730.
21. The computer program calculating effective multipoles is available from the authors upon request.
22. Carey, C.; Chirlian, L. E.; Gange, D. M.; Francl, M. M. J. Comput. Chem. 1996, 17, 367-383.
23. Stouch, T. R.; Williams, D. E. J. Comput. Chem. 1993, 14, 858-866.
24. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269-10280.
25. Amos, R. D. with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, N. Koga, K. E. Laidig, P. E. Maslen, C. W. Murray, J. E. Rice, J. Sanz, E. D. Simandiras, A. J. Stone, M. D. Su. The Cambridge Analytic Derivatives Package Issue 5; Cambridge, 1992.
26. Stone, A. J. ORIENT version 2.2; University Chemical Laboratories, Lensfield Road, Cambridge, United Kingdom, 1992.
27. Gouldson, P. R.; Snell, C. R.; Reynolds, C. A. Submitted to J. Med. Chem.
28. The receptor coordinates have been deposited at the G-Protein Coupled Receptor Database, EMBL, Heidelberg, Germany (http://www.sander.embl-heidelberg.de/7tm).
29. Reynolds, C. A.; Essex, J. W.; Richards, W. G. J. Am. Chem. Soc. 1992, 114, 9075-9079.
30. Reynolds, C. A.; Essex, J. W.; Richards, W. G. Chem. Phys. Lett. 1992, 199, 257-260.
31. Koch, U.; Popelier, P. L. A.; Stone, A. J. Chem. Phys. Lett. 1995, 238, 253-260.
32. Stone, A. J. In Theoretical Models of Chemical Bonding; Maksic, A. B., Ed.; Springer: Berlin, 1991; Part 4 (Theoretical Treatment of Large Molecules and their Interactions), p 103.
33. Tough, R. J. A.; Stone, A. J. J. Phys. 1977, A10, 1261-1269.
34. Cheney, B. V.; Schulz, M. W.; Cheney, J.; Richards, W. G. J. Am. Chem. Soc. 1988, 110, 4195-4198. Cheney, J.; Cheney, B. V.; Richards, W. G. Biochim. Biophys. Acta 1988, 954, 137-139. J. Phys. Chem. A 1997, 707, 5456-5462
35. Cheney, B. V.; Schulz, M. W.; Cheney, J.; Richards, W. G. J. Am. Chem. Soc. 1988, 110, 4195-4198. Cheney, J.; Cheney, B. V.; Richards, W. G. Biochim. Biophys. Acta 1988, 954, 137-139. J. Phys. Chem. A 1997, 707, 5456-5462
36. Cheney, B. V.; Schulz, M. W.; Cheney, J.; Richards, W. G. J. Am. Chem. Soc. 1988, 110, 4195-4198. Cheney, J.; Cheney, B. V.; Richards, W. G. Biochim. Biophys. Acta 1988, 954, 137-139. J. Phys. Chem. A 1997, 707, 5456-5462