General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes

Inorganic Chemistry

Volumn 47, Issue 15, 2008, Pages 6711-6725

  Deeth, Robert J ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CARBOXYLIC ACID; ENZYME; MANGANESE; METAL; ORGANOMETALLIC COMPOUND;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METABOLISM; QUANTUM THEORY; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CARBOXYLIC ACIDS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; ENZYMES; MANGANESE; METALS; MODELS, MOLECULAR; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY;

EID: 49649084687     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic800313s     Document Type: Article

References (61)

1. Mehrotra, R. C.; Bohra, R. Metal Carboxylates; Academic Press: New York, 1983.
2. Frausto da Silva, J. J. R.; Williams, R. J. P. The Biological Chemistry of the Elements: The Inorganic Chemistry of Life.; Clarendon Press: Oxford, U.K., 1991.
3. Riley, D. P.; Henke, S. L.; Lennon, P. J.; Aston, K. Inorg. Chem. 1999, 38, 1908-1917.
4. Beagley, B.; Edge, N. C.; Jaiboon, N.; James, J. J.; McAuliffe, C. A.; Thorp, M. S.; Watkinson, M.; Whiting, A.; Wright, D. C. Tetrahedron 1996, 52, 10193-10204.
5. Proserpio, D. M.; Rappe, A. K.; Gorun, S. M. Inorg. Chim. Acta 1993, 213, 319-324.
6. Wei, H.; Luo, X. M.; Wu, Y. B.; Yao, Y.; Guo, Z. J.; Zhu, L. G. Dalton Trans. 2000, 4196-4200.
7. Nicolai, B.; Kearley, G. J.; Cousson, A.; Paulus, W.; Fillaux, F.; Gentner, F.; Schroder, L.; Watkin, D. Acta Crystallogr. Sect. B 2001, 57, 36-44.
8. Comba, P.; Kerscher, M.; Merz, M.; Muller, V.; Pritzkow, H.; Remenyi, R.; Schiek, W.; Xiong, Y. Chem. - Eur. J. 2002, 8, 5750-5760.
9. Hancock, R. D.; Melton, D. L.; Harrington, J. M.; McDonald, F. C.; Gephart, R. T.; Boone, L. L.; Jones, S. B.; Dean, N. E.; Whitehead, J. R.; Cockrell, G. M. Coord. Chem. Rev. 2007, 251, 1678-1689.
10. Deeth, R. J. Coord. Chem. Rev. 2001, 212, 11-34.
11. Schaeffer, C. E.; Jorgensen, C. K. Mol. Phys. 1965, 9, 401.
12. Allen, F. H. Acta Crystallogr. 2002, B58, 380-388.
13. Ye, Q. Z.; Xie, S. X.; Ma, Z. Q.; Huang, M.; Hanzlik, R. P. Proc. Nat. Acad. Sci. U.S.A. 2006, 103, 9470-9475.
14. de Boer, J. W.; Browne, W. R.; Feringa, B. L.; Hage, R. C. R. Chim. 2007, 10, 341-354.
15. Liu, S. B.; Perera, L.; Pedersen, L. G. Mol. Phys. 2007, 105, 2893-2898.
16. Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S. J. Chem. Theory Comput. 2006, 2, 1119-1134.
17. Siegbahn, P. E. M. Curr. Opin. Chem. Biol. 2002, 6, 227-235.
18. Leopoldini, M.; Russo, N.; Toscano, M. J. Am. Chem. Soc. 2007, 129, 7776-7784.
19. Ivanov, I.; Klein, M. L. Proteins: Struct., Funct., Genet. 2004, 54, 1-7.
20. Deeth, R. J.; Fey, N.; Williams-Hubbard, B. J. J. Comput. Chem. 2005, 26, 123-130.
21. MOE Molecular Operating Environment, 2006.06; Chemical Computing Group, Montreal: Montreal, 2006.
22. Halgren, T. A. J. Comput. Chem. 1999, 20, 720-729.
23. Halgren, T. A. J. Comput. Chem. 1999, 20, 730-744.
24. Sturgeon, J. B.; Laird, B. B. Symplectic Algorithm for Constant Pressure Molecular Dynamics Using a Nosé-Poincaré Thermostat.; Technical Paper; University of Kansas: Lawrence, KS, 2002.
25. Bond, S. D.; Benedict, J. L.; Laird, B. B. J. Comp. Phys. 1999, 151, 114-134.
26. Baerends, E. J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; Osinga, V. P.; Philipsen, P. H. T.; Post, D.; Pye, C. C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. ADF 2006.01, Scientific Computing and Modelling NV; Free University, Amsterdam: Amsterdam, 2006.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
28. Perdew, J. P. Phys. Rev. B: Condens. Matter 1986, 33, 8822-8824.
29. Baerends, E. J.; Ellis, D. E.; Ros, P. Theoret. Chim. Acta 1972, 27, 339.
30. Fletcher, D. A.; McMeeking, R. F.; Parkin, D. J. Chem. Inf. Comput. Sci. 1996, 36, 746-749.
31. Piquemal, J. P.; Williams-Hubbard, B.; Fey, N.; Deeth, R. J.; Gresh, N.; Giessner-Prettre, C. J. Comput. Chem. 2003, 24, 1963-1970.
32. Nielson, K. D.; van Duin, A. C. T.; Oxgaard, J.; Deng, W. Q.; Goddard, W. A. J. Phys. Chem. A 2005, 109, 493-499.
33. Norrby, P. O.; Brandt, P. Coord. Chem. Rev. 2001, 212, 79-109.
34. Allured, V. S.; Kelly, C. M.; Landis, C. R. J. Am. Chem. Soc. 1991, 113, 1-12.
35. Deeth, R. J. Inorg. Chem. 2007, 46, 4492-4503.
36. Deeth, R. J.; Hearnshaw, L. J. A. Dalton Trans. 2006, 1092-1100.
37. Deeth, R. J. Chem. Commun. 2006, 2551-2553.
38. Deeth, R. J.; Hearnshaw, L. J. A. Dalton Trans. 2005, 3638-3645.
39. Halgren, T. A. J. Comput. Chem. 1996, 17, 490-519.
40. Halgren, T. A. J. Comput. Chem. 1996, 17, 520-552.
41. Halgren, T. A. J. Comput. Chem. 1996, 17, 553-586.
42. Halgren, T. A.; Nachbar, R. B. J. Comput. Chem. 1996, 17, 587-615.
43. Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E.; Debolt, S.; Ferguson, D.; Seibel, G.; Kollman, P. Comput. Phys. Commun. 1995, 91, 1-41.
44. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
45. Lautru, S.; Deeth, R. J.; Bailey, L. M.; Challis, G. L. Nat. Chem. Biol. 2005, 1, 265-269.
46. Comba, P.; Remenyi, R. Coord. Chem. Rev. 2003, 238, 9-20.
47. Comba, P. Coord. Chem. Rev. 1999, 186, 81-98.
48. Deeth, R. J.; Foulis, D. L.; Williams-Hubbard, B. J. Dalton Trans. 2003, 3949-3955.
49. Davies, I. W.; Deeth, R. J.; Larsen, R. D.; Reider, P. J. Tett. Lett. 1999, 40, 1233-1236.
50. Deeth, R. J.; Paget, V. J. J. Chem. Soc., Dalton Trans. 1997, 537-546.
51. Burton, V. J.; Deeth, R. J.; Kemp, C. M.; Gilbert, P. J. J. Am. Chem. Soc. 1995, 117, 8407-8415.
52. Burton, V. J.; Deeth, R. J. J. Chem. Soc., Chem. Commun. 1995, 573-574.
53. Warshel, A. Annu. Rev. Biophys. Biomol. Struct. 2003, 32, 425-443.
54. Bush, B. L.; Bayly, C. I.; Halgren, T. A. J. Comput. Chem. 1999, 20, 1495-1516.
55. Ziegler, T.; Autschbach, J. Chem. Rev. 2005, 105, 2695-2722.
56. Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127-11143.
57. Ghosh, A. J. Biol. Inorg. Chem. 2006, 11, 712-724.
58. Patchkovskii, S.; Ziegler, T. J. Chem. Phys. 2002, 116, 7806-7813.
59. Hocking, R. K.; Deeth, R. J.; Hambley, T. W. Inorg. Chem. 2007, 46, 8238-8244.
60. Ferguson, D. M.; Raber, D. J. J. Am. Chem. Soc. 1989, 111, 4371-4378.
61. Vallee, B. L.; Williams, R. J. P. Proc. Natl. Acad. Sci. U.S.A. 1968, 59, 498-505.