Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation

Journal of Computational Chemistry

Volumn 17, Issue 12, 1996, Pages 1481-1495

  Gresh, Nohad ^a   Garmer, David R ^b  

^a Laboratoire de Pharmacochimie   (France)

^b MOUNT SINAI SCHOOL OF MEDICINE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001170423     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1096-987x(199609)17:12<1481::aid-jcc7>3.3.co;2-k     Document Type: Review

References (27)

1. W. J. Stevens and W. Fink, Chem. Phys. Lett., 139, 15 (1987).
2. N. Gresh, J. Comput. Chem., 16, 856 (1995).
3. H. Sigel, Ed., Metal Ions in Biological Systems, (a) vol. 20, (1986), (b) vol. 23 (1989), and (c) vol. 24 (1990).
4. H. Sigel, Ed., Metal Ions in Biological Systems, (a) vol. 20, (1986), (b) vol. 23 (1989), and (c) vol. 24 (1990).
5. H. Sigel, Ed., Metal Ions in Biological Systems, (a) vol. 20, (1986), (b) vol. 23 (1989), and (c) vol. 24 (1990).
6. R. Parr and R. G. Pearson, J. Am. Chem. Soc., 105, 7512 (1983).
7. D. R. Garmer and N. Gresh, J. Am. Chem. Soc., 116, 3556 (1994).
8. (a) N. Gresh, P. Claverie, and A. Pullman, Theor. Chim. Acta, 66, 1 (1984);
9. (b) N. Gresh, A. Pullman, and P. Claverie, Theor. Chim. Acta, 67, 11 (1985).
10. (a) N. Gresh, P. Claverie, and A. Pullman, Int. J. Quantum Chem., 29, 101 (1986);
11. (b) N. Gresh, A. Pullman, and P. Claverie, Int. J. Quantum Chem., 28 757 (1985).
12. N. Gresh, W. J. Stevens, and M. Krauss, J. Comput. Chem., 16, 843 (1995).
13. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys., 81, 6026, (1984).
14. L. J. Bartolotti, L. G. Pedersen, and P. S. Charifson, J. Comput. Chem., 12, 1125 (1991).
15. F. Vigné-Maeder and P. Claverie, J. Chem. Phys., 88, 4988 (1988).
16. D. R. Garmer and W. J. Stevens, J. Phys. Chem., 93, 8263 (1989).
17. S. Creuzet, J. Langlet, and N. Gresh, J. Chim. Phys., 88, 2399 (1991).
18. O. Hess, M. Caffarel, J. Langlet, C. Huiszoon, and P. Claverie, in Modelling of Molecular Structures and Properties, J.-L. Rivail, Ed., 71, 323 (1990).
19. N. Gresh, M. Leboeuf, and D. R. Salahub, in Modeling the Hydrogen Bond, American Chemical Society Symposia, vol. 569, D. A. Smith, Ed., p. 81, (1994).
20. G. Corongiu and E. Clementi, J. Chem. Phys., 69, 4885 (1978).
21. B. P. Roques, F. Noble, V. Daugé, M.-C. Fournié-Zaluski, and A. Beaumont, Pharmacol. Rev., 45, 88 (1993).
22. L. Ortega-Blake, O. Novaro, A. Les, and S. Rybak, J. Chem. Phys., 76 5405 (1982).
23. L. A. Curtiss, J. W. Halley, and J. Hautman, Chem. Phys. Lett., 133, 89 (1989).
24. J. Caldwell, I. Dang, and P. A. Kollman, J. Am. Chem. Soc., 112, 9144 (1990).
25. N. Morellet, H. de Rocquigny, Y. Mélky, N. Jullian, H. Déméné, M. Ottmann, D. Gérard, J.-L. Darlix, M.-C. Fournié-Zaluski, and B. P. Roques, J. Mol. Biol., 235, 287 (1992).
26. J. Langlet, P. Claverie, J. Caillet, and A. Pullman, J. Phys. Chem., 92, 1617 (1988).
27. J. Langlet, N. Gresh, and C. Giessner-Prettre, Biopolymers 36, 765 (1995).