Influence of metal cations on the intramolecular hydrogen-bonding network and pKa in phosphorylated compounds

Journal of Physical Chemistry A

Volumn 111, Issue 18, 2007, Pages 3602-3612

  Yang, Ping ^a,c   Spiess, Bernard ^b   Murthy, Pushpalatha P N ^c   Brown, Richard E ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b UNIVERSITÉ DE STRASBOURG   (France)

^c MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; COMPLEXATION; COMPUTATION THEORY; DEPROTONATION; PH EFFECTS; POSITIVE IONS;

BINDING AFFINITIES; METAL INOSITOL PHOSPHATE; NONPOLAR PROTEIN;

HYDROGEN BONDS;

EID: 84961976540     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068890d     Document Type: Article

References (44)

1. In Metal Ions in Biological Systems; Sigel, A., Sigel, H., Eds.; Marcel Dekker: New York, 1996; Vol. 32.
2. Catterall, W. A. Science 1988, 242, 50.
3. Fisher, S. K.; Novak, J. E.; Agranoff, B. W. J. Neurochem. 2002, 82, 736.
4. Saenger, W. Principles of Nucleic Acids Structure; Springer-Verlag: Berlin, 1984.
5. Nakano, S. I.; Fujimoto, M.; Hara, H.; Sugimoto, N. Nucl. Acid. Res. 1999, 27, 2957.
6. Bock, C. W.; Katz, A. K.; Markham, G. D.; Glusker, J. P. J. Am. Chem. Soc. 1999, 121, 7360.
7. Blank, G. E.; Pletcher, I.; Sax, M. Acta Crystallogr., Sect. B 1975, 31, 2584.
8. Gill, R.; Mohammed, F.; Badyal, R.; Coates, L.; Erskine, P.; Thompson, D.; Cooper, J.; Gore, M.; Wood, S. Acta Crystallogr., Sect. D 2005, 61, 545.
9. Yang, P.; Murray, P. P. N.; Brown, R. E. J. Am. Chem. Soc 2005, 127, 15848.
10. Agranoff, B. W.; Fisher, S. K. Psychopharmacol Bull. 2001, 35, 5.
11. De Freitas, D. M.; Castro, M. M. C. A.; Geraldes, C. F. G. C. Acc. Chem. Res. 2006, 39.
12. Toker, A. Cell. Mol. Life Sci. 2002, 59, 761.
13. Irvine, R. F.; Schell, M. J. Nat. Rev. Mol. Cell. Biol. 2001, 2, 327.
14. Alam, T. M. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy; Sandia National Laboratories, 1998.
15. Becke, A. D. Phys. Rev. A: At., Mol. Opt. Phys. 1988, 37, 785.
16. Becke, A. D. J. Chem. Phys. A 1993, 98, 5648.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Pavlov, M.; Siegbahn, P. E. M.; Sandstrom, M. J. Phys. Chem. A 1998, 102, 219.
19. Dudev, T.; Cowan, J. A.; Lim, C. J. Am. Chem. Soc. 1999, 121, 7665.
20. Katz, A. K.; Glusker, J. P.; Beebe, S. A.; Bock, C. W. J. Am. Chem. Soc. 1996, 118, 5752.
21. Cheeseman, J. R.; Frisch, M. J.; Devlin, F. J.; Stephens, P. J. Chem. Phys. Lett. 1996, 252, 211.
22. Barrientos, L. G.; Murthy, P. P. N. Carbohydr. Res. 1996, 290, 36.
23. Volkmann, C. J.; Chateauneuf, G. M.; Pradhan, J.; Bauman, A. T.; Brown, R. E.; Murthy, P. P. N. Tertrahedron Lett. 2002, 43, 4853.
24. Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
25. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
26. Barone, V.; Cossi, M.; Mennucci, B.; Tomasi, J. J. Chem. Phys. A 1997, 107, 3210.
27. Cances, M. T.; Mennucci, B.; Tomasi, J. J. Chem. Phys. A 1997, 107, 3032.
28. Barone, V.; Cossi, M.; Tomasi, J. J. Comput. Chem. 1998, 19, 404.
29. Wong, S. E.; Bernacki, K.; Jacobson, M. J. Phys. Chem. B 2005, 109, 5249.
30. Tomasi, J. Theor. Chem. Acc. 2004, 112, 184.
31. Gilson, M. K.; Honig, B. H. Biopolymers 1986, 25, 2097.
32. Chipman, D. M. J. Phys. Chem. A 2002, 106, 7413.
33. Klicic, J. J.; Friesner, R. A.; Liu, S. Y.; Guida, W. C. J. Phys. Chem. A 2002, 106, 1327.
34. Richardson, W. H.; Peng, C.; Bashford, D.; Noodleman, L.; Case, D. A. Int. J. Quantum Chem. 1997, 61, 207.
35. Cammi, R.; Mennucci, B.; Tomasi, J. J. Phys. Chem. A 2000, 104, 5631.
36. Cammi, R.; Mennucci, B.; Tomasi, J. J. Phys. Chem. A 1999, 103, 9100.
37. Frisch, M. J., et al. Gaussian 2003 Pittsburgh PA, 2003.
38. Garmer, D. R.; Gresh, N. J. Am. Chem. Soc. 1994, 116, 3556.
39. Gresh, N.; Garmer, D. R. J. Phys. Chem. 1996, 100, 4790.
40. Bock, C. W.; Katz, A. K.; Markham, G. D.; Glusker, J. P. J. Am. Chem. Soc. 1999, 121, 7360.
41. Dudev, T.; Lim, C. J. Phys. Chem. B 2000, 104, 3692.
42. Mongan, J.; Case, D. A. Curr. Opin. Struct. Biol. 2005, 15, 157.
43. Figueirido, F.; Del, Buono, G. S.; Levy, R. M. J. Phys. Chem. 1996, 100, 6389.
44. Simonson, T.; Carlsson, J.; Case, D. A. J. Am. Chem. Soc. 2004, 126, 4167.