Interactions between chlorinated dioxins and a positively charged molecular probe: New molecular interaction potential

Journal of Computational Chemistry

Volumn 19, Issue 6, 1998, Pages 673-684

  Rabinowitz, James R ^a   Little, Stephen B ^a   Gifford, Eric M ^a,b  

^a U S ENVIRONMENTAL PROTECTION AGENCY   (United States)

^b UNIVERSITY OF NORTH CAROLINA   (United States)

Author keywords

Dibenzo p dioxin; Induced molecular dipole moments; Molecular electrostatic potential; Molecular interaction potential; charge interaction

Indexed keywords

EID: 0040716743     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19980430)19:6<673::AID-JCC8>3.0.CO;2-O     Document Type: Article

References (21)

1. W. Bourguet, M. Ruff, P. Chambon, H. Gronemeyer, and D. Moras, Nature, 375, 377 (1995).
2. J.-P. Renaud, N. Rochel, M. Ruff, V. Vivat, P. Chambon, H. Groneneyer, and D. Moras, Nature, 378, 681 (1995).
3. J.-M. Wurtz, W. Bouguet, J.-P. Renaud, V. Vivat, P. Chambon, D. Moras, and H. Gronemeyer, Nature Struct. Biol., 3, 87 (1996).
4. C. L. Waller, T. I. Oprea, K. Chae, H.-K. Park, K. S. Korach, S. C. Laws, T. E. Weise, W. R. Kelce, and L. E. Gray Jr., Chem. Rev. Toxicol., 8, 1240 (1996).
5. K. S. Korach, P. Sarver, K. Chae, J. A. McLachlan, and J. D. McKinney, Mol. Pharmacol., 33, 120 (1988).
6. S. K. Burley and G. A. Petsko, FEBS Lett., 203, 139 (1986).
7. D. A. Dougherty, Science, 271, 163 (1996).
8. R. A. Kumpf and D. A. Dougherty, Science, 261, 1708 (1993).
9. H. Basch and W. J. Stevens, Theochem. 338, 303 (1995).
10. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Repogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian-92 (revision C), Gaussian, Inc., Pittsburgh, PA, 1992.
11. C. M. Breneman and K. B. Wiberg, J. Comput. Chem., 11, 361 (1990).
12. S. J. Weiner, P. A. Kollman, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta Jr., and P. Weiner, J. Am. Chem. Soc., 106, 765 (1984).
13. J. R. Rabinowitz and S. B. Little, Int. J. Quantum Chem., 13, 9 (1986).
14. M. N. Ringnalda, J.-M. Langlois, R. B. Murphy, B. H. Greeley, C. Cortis, T. V. Russo, B. Marten, R. E. Donnelly Jr., W. T. Pollard, Y. Cao, R. P. Muller, D. T. Mainz, J. R. Wright, G. H. Miller, W. A. Goddard III, and R. A. Friesner, PS-GVB (version 2.3), Schrodinger, Inc., 1996.
15. R. S. Mulliken, J. Chem. Phys., 23, 1833 (1955).
16. J. S. Murray, B. A. Zilles, K. Jayasuriya, and P. Politzer, J. Am. Chem. Soc., 108, 915 (1986).
17. P. Politzer, Toxicol. Lett., 43, 257 (1988).
18. J. S. Murray, M. E. Grice, P. Politzer, and J. R. Rabinowitz, J. Comput. Chem., 11, 112 (1990).
19. J. R. Rabinowitz, T. J. Swissler, and R. Rein, Int. J. Quantum Chem., S6, 353 (1972).
20. J. Grainger, V. V. Reddy, and D. G. Patterson Jr., Chemosphere, 18, 981 (1989).
21. T. Fujii, K. Tanaka, H. Tokiwa, and Y. Soma, J. Phys. Chem., 100, 4810 (1996).