Interaction of DNA base pairs with various metal cations (Mg2+, Ca2+, Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+, and Hg2+): Nonempirical ab initio calculations on structures, energies, and nonadditivity of the interaction

Journal of Physical Chemistry B

Volumn 101, Issue 46, 1997, Pages 9670-9677

  Burda, Jaroslav V ^a   Šponer, Jiří ^a,b   Leszczynski, Jerzy ^c   Hobza, Pavel ^a  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b INSTITUTE OF MATHEMATICS   (Czech Republic)

^c JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; COMPUTATIONAL METHODS; DNA; MOLECULAR STRUCTURE;

CHRISTIANSEN'S AVERAGE RELATIVISTIC EFFECTIVE POTENTIAL; GUANINE CYTOSINE; WATSON CRICK ADENINE;

ORGANOMETALLICS;

EID: 0031274672     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963753+     Document Type: Article

References (49)

1. Eichhorn, G. L. Adv. Inorg. Chem. 1981, 3, 1.
2. Sanger, W. Principles of Nucleic Acids Structure; Springer-Verlag: New York, 1984.
3. Martin, R. B. Acc. Chem. Res. 1985, 18, 32.
4. Sigel, H. Chem. Soc. Rev. 1993, 18, 32.
5. Potaman, V. N.; Soyfer, V. N. J. Biomol. Struct. Dyn. 1994, 11, 1035.
6. Sabat, M.; Lippert, B. In Metal Ions in Biol. Systems. Vol. 33; Sigel, A., Sigel H., Eds.; Marcel Dekker, Inc.: New York, 1996; p 143.
7. Guschlbauer, W.; Chantot, J. F.; Thiele, D. J. Biomol. Struct. Dyn. 1990, 8, 491.
8. Burda, J. V.; Šponer, J.; Hobza, P. J. Phys. Chem. 1996, 100, 7250.
9. Šponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 1965.
10. Egli, M.; Gessner, R. V. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 180.
11. Šponer, J.; Gabb, A. H.; Leszczynski, J.; Hobza, P. Biophys. J. 1997, 73, 76.
12. Anwander, E. H. S.; Probst, M. M.; Rode, B. M. Biopolymers 1990, 29A, 757.
13. Garmer, D. R.; Gresh, N. J. Am. Chem. Soc. 1994, 116, 3556.
14. Gresh, N.; Garmer, D. R. J. Comput. Chem. 1996, 17, 1481.
15. Del Bene, J. E. J. Phys. Chem. 1984, 88, 5927.
16. Šponer, J.; Burda, J. V.; Mejzlik, P.; Leszczynski, J.; Hobza, P. J. Biomol. Struct. Dyn. 1997, 14, 613.
17. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Feguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
18. Šponer, J.; Leszczynski, J.; Vetterl, V.; Hobza P. J. Biomol. Struct. Dyn. 1996, 13, 695.
19. Alkorta, I.; Perez, J. J. Int. J. Quantum. Chem. 1996, 57, 123.
20. Bernardo, D. N.; Ding, Y. B.; Krogh-Jespersen, K.; Levy, R. M. J. Phys. Chem. 1994, 98, 4180.
21. Caldwell, J. W.; Kollman, P. A. J. Phys. Chem. 1995, 99, 6208.
22. Ding, Y.; Bernardo, D. N.; Krogh-Jespersen, K.; Levy, R. M. J. Phys. Chem. 1995, 99, 11575.
23. Halgren, T. A. Curr. Opin. Struct. Biol. 1995, 5, 205.
24. Sun, Y.; Caldwell, J. W.; Kollman, P. A. J. Phys. Chem. 1995, 99, 10081.
25. Hobza, P.; Hubálek, F.; Kabelác, M.; Mejzlík, P.; Šponer, J.; Vondrášek, J. Chem. Phys. Lett. 1996, 257, 31.
26. Hobza, P.; Kabelác, M.; Mejzlík, P.; Šponer, J.; Vondrášek, J. J. Comput. Chem. 1997, 18, 1136.
27. Šponer, J.; Leszczynski, J.; Hobza, P. J. Biomol. Struct. Dyn. 1996, 14, 117.
28. Hobza, P.; Sandorfy, C. J. Biomol. Struct. Dyn. 1985, 6, 1245.
29. Gould, I. R.; Kollman, P. A. J. Am. Chem. Soc. 1994, 116, 2493.
30. Hobza, P.; Šponer, J.; Polášek, M. J. Am. Chem. Soc. 1995, 117, 792.
31. Šponer, J.; Hobza, P. J. Biomol. Struct. Dyn. 1994, 12, 671.
32. Florián, J.; Leszczynski, J. J. Biomol. Struct. Dyn. 1995, 12, 1055.
33. Florián, J.; Leszczynski, J. J. Am. Chem. Soc. 1996, 118, 3010.
34. Šponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 5590.
35. Šponer, J.; Leszczynski, J.; Hobza; P. J. Comput. Chem. 1996, 17, 841.
36. (a) Pacios, L. F.; Christiansen, P. A. J. Chem. Phys. 1985, 82, 2664.
37. (b) Hurley, M. M.; Pacios, L. F.; Christiansen, P. A.; Roos, R. B.; Ermler, W. C. J. Chem. Phys. 1986, 84, 6840.
38. (c) LaJohn, L. A.; Christiansen, P. A.; Roos, R. B.; Atashroo, T.; Ermler, W. C. J. Chem. Phys. 1987, 87, 2812.
39. (d) Roos, R. B.; Powers, J. M.; Atashroo, T.; Ermler, W. C.; LaJohn, L. A.; Christiansen, P. A. J. Chem. Phys. 1990, 93, 6654.
40. (a) Kaupp, M.; Schleyer, P. v. R.; Stoll, H.; Preuss, H. J. Chem. Phys. 1991, 94, 1360.
41. (b) Kaupp, M.; Schleyer, P. v. R.; Stoll, H.; Preuss, H. J. Chem. Phys. 1991, 94, 1360.
42. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
43. Martin R. B. In Metal Ions in Biol. Systems. Vol. 32; Sigel, A., Sigel, H., Eds.; Marcel Dekker, Inc.: New York, 1995; pp 61-88.
44. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
45. Pauling, L.; Corey, R. Arch. Biochem. Biophys. 1956, 65, 164.
46. (a) Sagarik, K.; Rode B. Inorg. Chem. Acta 1983, 76, L209.
47. (b) Anwander, E.; Probst, M.; Rode, B. Inorg. Chem. Acta 1987, 137, 203.
48. Lipinski, J. J. Mol. Struct. (THEOCHEM) 1989, 201, 87.
49. Color postscript picture of this textbook mixing is available from the author upon request.