The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment

International Journal of Quantum Chemistry

Volumn 98, Issue 4, 2004, Pages 409-424

  Mercero, Jose M ^a   Matxain, Jon M ^a   Rezabal, Elixabete ^a   Lofez, Xabier ^a   Ugalde, Jesus M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

Aluminum; Bioligands; DFT; Magnesium; Metal solvation; PCM; Solvation methods

Indexed keywords

ALUMINUM; AMINO ACIDS; DIELECTRIC MATERIALS; MAGNESIUM PRINTING PLATES; MATHEMATICAL MODELS; PROTEINS;

BINDING ENERGIES; BIOLIGANDS; COORDINATION SHELLS; METAL SOLVATION;

POSITIVE IONS;

EID: 84962346078     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20075     Document Type: Conference Paper

References (76)

1. Williams, A. F.; Floriani, C.; Merbach, A. E., Eds. Perspectives in Coordination Chemistry; VCHA: Basel, 1992.
2. Burgess, J. Ions in Solution: Basic Principles of Chemical Interactions; Ellis Horwood Ltd., Weinheim, 1988.
3. Richens, D. T. The Chemistry of Aqua Ions; Wiley: Chichester, 1997.
4. Dudev, T.; Lim, C. J Phys Chem 1999, 103, 8093.
5. Dudev, T.; Cowan, J. A.; Lim, C. J Am Chem Soc 1999, 121, 7665.
6. Russo, N.; Salahub, D. R., Eds. Metal-Ligand Interactions in Chemistry, Physics and Biology, Vol. 546 of Nato Science Series. Series C: Mathematical and Physical Sciences; Kluwer Academic Publishers: Dordrecht, 2000.
7. Schröder, D.; Schwarz, H. J. J Phys Chem A 1999, 103, 7385.
8. Allen, M. H.; Hutchens, T. W. Rapid Commun Mass Spectrom 1992, 308, 6.
9. Hutchens, T. W.; Allen, M. H. Rapid Commun Mass Spectrom 1992, 469, 6.
10. Rodriguez-Cruz, S. E.; Jockusch, A.; Williams, E. R. J Am Chem Soc 1998, 120, 5842.
11. Rodriguez-Cruz, S. E.; Jockusch, A.; Williams, E. R. J Am Chem Soc 1999, 121, 1986.
12. Kidambi, S. S.; Lee, D. K.; Ramamoorthy, A. Inorg Chem 2003, 42, 3142.
13. Lu, Y.; Berry, S. M.; Pfister, T. D. Chem Rev 2001, 101, 3047.
14. Sigel, A.; Sigel, H., Eds. Metal Ions in Biological Systems, Vol. 38; Marcel Dekker: New York, 2001.
15. Payne, J. C.; ter Horst, M. A.; Godwin, H. A. J Am Chem Soc 1999, 121, 6850.
16. Ciancaglini, P.; Pizauro, J. M.; Curti, C.; Tedesco, A. C.; Leone, F. A. Int J Biochem 1990, 22, 747.
17. Martin, R. B. Clin Chem 1986, 32, 1797.
18. Birchall, J. D.; Exley, C.; Chapell, J. S.; Philips, M. J. Nature (London) 146-148, 338, 1989.
19. Lewis, T. E. Environmental Chemistry and Toxicology of Aluminum. Lewis Pub Inc, Chelsea, Michigan, 1989.
20. Goyer, R. A. Annu Rev Nutr 1997, 17, 37.
21. Williams, R. J. P. Coor Chem Rev 1996, 149, 1.
22. Exley, C. J Inorg Chem 2001, 87, vii.
23. Zatta, P. Coord Chem Rev 2002, 228, 87.
24. Macdonald, T. L.; Martin, R. B. Trends Biochem Sci 1988, 13, 15.
25. Ganrot, P. O. Environ Health Per 1986, 65, 363.
26. Mercero, J. M.; Fowler, J. E.; Ugalde, J. M. J Phys Chem A 1998, 102, 7006.
27. Mercero, J. M.; Fowler, J. E.; Ugalde, J. M. J Phys Chem A 2000, 104, 7053.
28. Mercero, J. M.; Lopez, X.; Irigoras, A.; Fowler, J. E.; Ugalde, J. M. J Phys Chem A 2001, 105, 1986.
29. Mercero, J. M.; Lopez, X.; Matxain, J. M.; Fowler, J. E.; Ugalde, J. M. Int J Quantum Chem 2002, 90, 859.
30. Labanowsky, J.; Andelzelm, J. Density Functional Methods in Chemistry. Springer-Verlag, New York, 1991.
31. Alcamí, M.; Mo, O.; Yañez, M. Y. Mass Spectr Rev 2001, 20, 195.
32. Tschinke, V.; Ziegler, T. Theor Chim Acta 1991, 81, 651.
33. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J Chem Phys 1993, 98, 5612.
34. Becke, A. D. J Chem Phys 1993, 98, 5648.
35. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
36. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can J Chem 1992, 70, 612.
37. Garmer, D. R.; Gresh, N. J Am Chem Soc 1994, 116, 3556.
38. Gresh, N.; Stevens, W. J.; Krauss, M. J Comp Chem 1995, 16, 843.
39. Gresh, N.; Garmer, D. R. J Comp Chem 1996, 17, 1481.
40. Mercero, J. M.; Mujika, J. L; Matxain, J. M.; Lopez, X.; Ugalde, J. M. Chem Phys 2003, 295, 175.
41. McQuarrie, D. A. Statistical Mechanics. Harper and Row, New York, 1976.
42. Miertus, S.; Scrocco, E.; Tomasi, J. Chem Phys 1981, 55, 117.
43. Miertus, S.; Tomasi, J. Chem Phys 1982, 65, 239.
44. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem Phys Lett 1996, 255, 327.
45. Tunega, D.; Haberhauer; Gerzabek, M.; Lischka, H. J Phys Chem A 2000, 104, 6824.
46. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.11.3; Gaussian: Pittsburgh, 2001.
47. Kubicki, J. D.; Apitz, S. E. J Phys Chem A 1999, 103, 903.
48. Wasserman, E.; Rustad, J. R.; Xantheas, S. S. J Chem Phys 1997, 106, 9769.
49. Ohtaki, H.; Radnai, T. Chem Rev 1993, 93, 1157.
50. Claverie, P.; Daudey, J. P.; Langlet, J.; Pullman, B.; Piazzola, D.; Huron, M. J. J Phys Chem 1978, 82, 405.
51. Schnuelle, G. W.; Beveridge, D. L. J Phys Chem 1975, 79, 2566.
52. Sánchez-Marcos, E.; Pappalardo, R. R.; Rinaldi, D. J Phys Chem 1991, 95, 8928.
53. Chan, S. L.; Lim, C. J Phys Chem 1994, 95, 692.
54. Åkesson, R. A.; Petterson, L. G. M.; Sandström, M.; Siegbahn, P. E. M.; Wahlgren, U. J Phys Chem 1992, 96, 10773.
55. Burgess, M. A. Metal Ions in Solution. Ellis Horwood Ltd., Chichester, 1978.
56. Enderby, J. E.; Cummings, S.; Herdman, G. J.; Neilson, G. W.; Salmon, P. S.; Skipper, N. J Phys Chem 1987, 91, 5851.
57. Aquino, A. J. A.; Tunega, D.; Haberhauer, G.; Gerzabek, M. H.; Lischka, H. Chem Phys Phys Chem 2001, 3, 1979.
58. Cances, M. T.; Mennucci, V.; Tomasi, J. J Chem Phys 1997, 107, 3032.
59. Cossi, M.; Barone, V.; Mennucci, B.; Tomasi, J. Chem Phys Lett 1998, 286, 253.
60. Cances, E.; Mennucci, B.; Tomasi, J. J Chem Phys 1998, 109, 290.
61. Deerfield, D. W.; Fox, D. J.; Headgordon, M.; Hiskey, R. G.; Pedersen, L. G. Proteins Structure Function and Genetics 1995, 21, 244.
62. Palmer, D. A.; Bell, J. L. S. Geochim Cosmochim Acta 1994, 58, 651.
63. Ohman, L. Geochim Cosmochim Acta 1995, 59, 4775.
64. Dudev, T.; Lim, C. J Phys Chem B 2000, 104, 3692.
65. Dudev, T.; Lin, Y.; Dudev, M.; Lim, C. J Phys Chem 2003, 125, 3168.
66. Yamashita, M. M.; Wesson, L.; Eisenman, G.; Eisenberg, D. Proc Natl Acad Sci USA 1990, 87, 5648.
67. Marcus, Y. J Chem Soc Faraday Trans 1991, 87, 2995.
68. Smith, D. W. J Chem Educ 1977, 54, 540.
69. Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J Solution Chem 1981, 10, 563.
70. Ben-Nairn, A.; Marcus, Y. J Chem Phys 1984, 81, 2016.
71. Lim, C.; Bashford, D.; Karplus, M. J Phys Chem 1991, 95, 5610.
72. Barone, V.; Cossi, M.; Tomasi, J. J Chem Phys 1997, 107, 3210.
73. Wolfenden, R.; Anderson, L.; Gullis, P. M.; Southgate, C. C. B. Biochemistry 1981, 20.
74. Marten, B.; Kim, K.; Cortis, C.; Friesner, R. A.; Murphy, R. B.; Ringnalda, M. R.; Sitkoff, D.; Honing, B. J Phys Chem 1996, 100, 11775.
75. Pliego, J. R. J.; Riveros, J. M. Chem Phys Lett 2000, 332, 597.
76. Dudev, T.; Lim, C. Chem Rev 2003, 103, 773.