Density functional complexation study of metal ions with cysteine

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 466-473

  Pesonen, Henna ^a   Aksela, Reijo ^b   Laasonen, Kari ^a  

^a UNIVERSITY OF OULU   (Finland)

^b KEMIRA OYJ   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BINDING MODES; BINDING STRENGTH; COMPLEXATION ENERGY; CONTINUUM SOLVATION MODELS; COORDINATION MODES; DENSITY FUNCTIONALS; NITROGEN ATOM; OCTAHEDRAL GEOMETRY; STABLE STRUCTURES; TRIGONAL BIPYRAMIDAL GEOMETRY;

BINDING SITES; BIOCHEMISTRY; DENSITY FUNCTIONAL THEORY; GEOMETRY; LIGANDS; METAL COMPLEXES; METAL IONS; METALS; SULFUR; TRACE ANALYSIS;

BINDING ENERGY;

CALCIUM; CYSTEINE; IRON; MAGNESIUM; MANGANESE; ORGANOMETALLIC COMPOUND; ZINC;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION;

CALCIUM; COMPUTER SIMULATION; CYSTEINE; IRON; MAGNESIUM; MANGANESE; MODELS, CHEMICAL; ORGANOMETALLIC COMPOUNDS; ZINC;

EID: 75249099282     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp905733d     Document Type: Article

References (36)

1. Salaspuro, V. J.; Hietala, J. M.; Marvola, M. L.; Salaspuro, M. P. Cancer Epidemiol., Biomarkers Prev. 2006, 15, 146.
2. Berthon, G. Pure Appl. Chem. 1995, 67, 1117.
3. Pearson, R. G. J. Am. Chem. Soc. 1963, 85, 3533.
4. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
5. Gronert, S.; O'Hair, R. A. J. J. Am. Chem. Soc. 1995, 117, 2071.
6. Pecul, M. Chem. Phys. Lett. 2006, 418, 1.
7. Rulìsek, L.; Havias, Z. J. Am. Chem. Soc. 2000, 122, 10428.
8. Rulìsek, L.; Havias, Z. J. Phys. Chem. A 2002, 106, 3855.
9. Spezia, R.; Tournois, G.; Cartailler, T.; Tortajada, J.; Jeanvoine, Y. J. Phys. Chem. A 2006, 110, 9727.
10. Spezia, R.; Bresson, C.; Den Auwer, C.; Gaigeot, M.-P. J. Phys. Chem. B 2008, 112, 6490.
11. Sillanpää, A. J.; Aksela, R.; Laasonen, K. Phys. Chem. Chem. Phys. 2003, 5, 3382.
12. Pesonen, H.; Aksela, R.; Laasonen, K. J. Mol. Struct.: THEOCHEM 2007, 804, 101.
13. Pesonen, H.; Sillanpää, A.; Aksela, R.; Laasonen, K. Polymer 2005, 46, 12641.
14. Pesonen, H.; Sillanpää, A.; Aksela, R.; Laasonen, K. Polymer 2005, 46, 12653.
15. Yuan, Z.; d'Entremont, M.; Ni, Y.; van Heiningen, A. R. P. Pulp Pap. Can. 1997, 98, T408-T413 (24-29) .
16. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
17. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
18. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
19. Eichkorn, K.; Treutler, O.; öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.
20. Eichkorn, K.; Treutler, O.; öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652.
21. Klamt, A.; Schüü rmann, G. J. Chem. Soc. Perkin Trans. 2 1993, 799.
22. Kaufman Katz, A.; Glusker, J. P.; Beebe, S. A.; Bock, C. W. J. Am. Chem. Soc. 1996, 118, 5752.
23. Bell, P.; Sheldrick, W. S. Z. Naturforsch., B: Chem. Sci. 1984, 39, 1732.
24. Progress in Inorganic Biochemistry and Biophysics, Vol. 1 Zinc Enzymes; Bertini, I., Luchinat, C., Maret, W., Zeppezauer, M., Eds.; Birkhauser Verlag: Basel, 1986.
25. Bock, C. W.; Kaufman Katz, A.; Markham, G. D.; Glusker, J. P. J. Am. Chem. Soc. 1999, 121, 7360.
26. Li, N. C.; Manning, R. A. J. Am. Chem. Soc. 1955, 77, 5225.
27. Doornbos, D. A., Thesis, University of Rijks, Groningen, Netherlands, 1965.
28. Zucconi, T. D.; Janauer, G. E.; Donahe, S.; Lewkowicz, C. J. Pharm. Sci. 1979, 68, 426.
29. Tanaka, N.; Kolthoff, I. M.; Striks, W. J. Am. Chem. Soc. 1955, 77, 1996.
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77 (18), 3865-3868.
31. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
32. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105 (22), 9982-9985.
33. By this we mean that none of continuum solvation models can predict accurately the solvation of very different highly charged species as Fe3+ ion and the ligand. We see this inherent inaccuracy of the continuum solvation model as the main source of error.
34. Martin, R. L.; Hay, P. J.; Lawrence, R. P. J. Phys. Chem. A 1998, 102, 3565.
35. Pliego, J. R.; Riveros, J. M. J. Phys. Chem. A 2001, 105, 7241.
36. Cosentino, U.; Villa, A.; Pitea, D.; Moro, G.; Barone, V. J. Phys. Chem. B 2000, 104, 8001.