Modeling the spin-dependent properties of open-shell Fe(III)-containing systems: Towards a computational description of nitrile hydratase

Coordination Chemistry Reviews

Volumn 238-239, Issue , 2003, Pages 291-314

  Boone, Amy J ^a,b   Chang, Christopher H ^a   Greene, Shannon N ^a   Herz, Thomas ^a,c   Richards, Nigel G J ^a  

^a University of Florida   (United States)

^b UNIVERSITY OF NORTH CAROLINA SCHOOL OF MEDICINE   (United States)

^c 4SC AG   (Germany)

Author keywords

Computational bioinorganic chemistry; Density functional theory; Fe(III) complexes; Nitrile hydratase; QM MM calculations; Solvent effects; Spin dependent properties

Indexed keywords

FERRIC ION; IRON COMPLEX; NITRILE HYDRATASE; TRANSITION ELEMENT;

AB INITIO CALCULATION; ACCELERATION; CORRELATION ANALYSIS; ENZYME ANALYSIS; ENZYME STRUCTURE; MATHEMATICAL ANALYSIS; MODEL; MOLECULAR DYNAMICS; REVIEW; SITE DIRECTED MUTAGENESIS;

EID: 0038394281     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-8545(02)00254-0     Document Type: Review

References (207)

1. L. Noodleman, T. Lovell, T. Liu, F. Himo, R.A. Torres, Curr. Opin. Chem. Biol. 6 (2002) 259.
2. P.E.M. Siegbahn, Curr. Opin. Chem. Biol. 6 (2002) 227.
3. P.M. Kozlowski, Curr. Opin. Chem. Biol. 5 (2001) 736.
4. D.L. Harris, Curr. Opin. Chem. Biol. 5 (2001) 724.
5. S. Niu, M.B. Hall, Chem. Rev. 100 (2000) 353.
6. P.E.M. Siegbahn, M.R.A. Blomberg, Chem. Rev. 100 (2000) 421.
7. G. Frenking, N. Frohlich, Chem. Rev. 100 (2000) 717.
8. P.E.M. Siegbahn, M.R.A. Blomberg, Annu. Rev. Phys. Chem. 50 (1999) 221.
9. R.A. Friesner, M.D. Beachy, Curr. Opin. Struct. Biol. 8 (1998) 257.
10. P.E.M. Siegbahn, Adv. Chem. Phys. 93 (1996) 333.
11. V.R. Jensen, W. Thiel, Organometallics 20 (2001) 4852.
12. F. Freeman, M.L. Kassner, W.J. Hehre, J. Phys. Chem. Sect. A 105 (2001) 10123.
13. S.A. Decker, T.R. Cundari, J. Organomet. Chem. 635 (2001) 132.
14. P.A. Nielsen, P.-O. Norrby, T. Liljefors, N. Rega, V. Barone, J. Am. Chem. Soc. 122 (2000) 3151.
15. C. Moberg, U. Bremberg, K. Hallman, M. Svensson, P.-O. Norrby, A. Hallberg, M. Larhed, I. Csöregh, Pure Appl. Chem. 71 (1999) 1477.
16. G.L. Gutsev, S.N. Khanna, B.K. Rao, P. Jena, J. Phys. Chem. Sect. A 103 (1999) 5812.
17. A. Görling, S.B, Trickey, P. Gisdakis, N. Rösch, Top. Organomet. Chem. 4 (1999) 109.
18. T. Ziegler, Chem. Rev. 91 (1991) 651.
19. A.C. Stückl, C.A. Daul, H.U. Güdel, Int. J. Quant. Chem. 61 (1997) 579.
20. H.M. Lam, K.T. Coschigano, I.C. Oliveira, R. Melo-Oliveira, G.M. Coruzzi, Annu. Rev. Plant Physiol. Plant Mol. Biol. 47 (1996) 569.
21. M. Kobayashi, Y. Fujiwara, M. Goda, H. Komeda, S. Shimizu, Proc. Natl. Acad. Sci. USA 94 (1997) 11986.
22. D.E. Stevenson, R. Feng, F. Dumas, D. Groleau, A. Mihoc, A.C. Storer, Biotechnol. Appl. Biochem. Biotechnol. 15 (1992) 283.
23. D.M. Stalker, L.D. Malyj, K.E. McBride, J. Biol. Chem. 263 (1988) 6310.
24. Y. Asano, M. Tachibana, Y. Tani, H. Yamada, Agric. Biol. Chem. 46 (1982) 1175.
25. I. Endo, M. Nojiri, M. Tsujimura, M. Nakasako, S. Nagashima, M. Yohda, M. Odaka, J. Inorg. Biochem. 83 (2001) 247.
26. M. Kobayashi, S. Shimizu, Curr. Opin. Chem. Biol. 4 (2000) 95.
27. I. Endo, M. Odaka, M. Yohda, Trends Biotechnol. 17 (1999) 244.
28. M. Kobayashi, S, Shimizu, Nat. Biotechnol. 16 (1998) 733.
29. H. Yamada, M. Kobayashi, Biosci. Biotechnol. Biochem. 60 (1996) 1391.
30. M. Kobayashi, T. Nagasawa, H. Yamada, Trends Biotechnol. 10 (1992) 402.
31. M.J. Nelson, H. Jin, I.M. Turner, Jr., G. Grove, R.C. Scarrow, B.A. Brennan, L. Que, Jr., J. Am. Chem. Soc. 113 (1991) 7072.
32. M.-A. Kopf, D. Bonnet, I. Artaud, D. Pétré, D. Mansuy, Eur. J. Biochem. 240 (1996) 239.
33. M.S. Payne, S. Wu, R.D. Fallon, G. Tudor, B. Stieglitz, I.M. Turner, M.J. Nelson, Biochemistry 36 (1997) 5447.
34. Y. Sugiura, J. Kuwahara, T. Nagasawa, H. Yamada, J. Am. Chem. Soc. 109 (1987) 5848.
35. B.A. Brennan, G. Alms, M.J. Nelson, L.T. Durney, R.C. Scarrow, J. Am. Chem. Soc. 118 (1996) 9194.
36. L. Que, Jr., R.Y.N. Ho, Chem. Rev. 96 (1996) 2607.
37. T. Nagasawa, K. Takeuchi, H. Yamada, Eur. J. Biochem. 196 (1991) 581.
38. M. Kobayashi, M. Nishiyama, T. Nagasawa, S. Horinouchi, T. Beppu, H. Yamada, Biochim. Biophys. Acta 1129 (1991) 23.
39. M. Nojiri, H. Nakayama, M. Odaka, M. Yohda, K. Takio, I. Endo, FEBS Lett. 465 (2000) 173.
40. W. Huang, J. Jia, J. Cummings, M. Nelson, G. Schneider, Y. Lindqvist, Structure 5 (1997) 691.
41. S. Nagashima,. M. Nakasako, N. Dohmae, M. Tsujimura, K. Takio, M. Odaka, M. Yohda, N. Kamiya, I. Endo, Nat. Struct. Biol. 5 (1998) 347.
42. A. Miyanaga, S. Fushinobu, K. Ito, T. Wakagi, Biochem. Biophys. Res. Commun. 288 (2001) 1169.
43. B.A. Brennan, J.G. Cummings, D.B. Chase, I.M. Turner, Jr., M.J. Nelson, Biochemistry 35 (1996) 10068.
44. R.C. Scarrow, B.A. Brennan, J.G. Cummings, H. Jin, D.J. Duong, J.T. Kindt, M.J. Nelson, Biochemistry 35 (1996) 10078.
45. H. Jin, I.M. Turner, Jr., M.J. Nelson, R.J. Gurbiel, P.E. Doan, B.M. Hoffman, J. Am. Chem. Soc. 115 (1993) 5290.
46. J.W. Peters, M.H.B. Stowell, S.M. Soltis, M.G. Finnegan, M.K. Johnson, D.C. Rees, Biochemistry 36 (1997) 1181.
47. M. Tsujimara, N. Dohmae, M. Odaka, M. Chijimatsu, K. Takio, M. Yohda, M. Hoshino, S. Nagashima, I. Endo, J. Biol. Chem. 272 (1997) 29454.
48. T. Murakami, M. Nojiri, H. Nakayama, M. Odaka, M. Yohda, N. Dohmae, K. Takio, T. Nagamune, I. Endo, Protein Sci. 9 (2000) 1024.
49. S.R. Piersma, M. Nojiri, M. Tsujimura, T. Noguchi, M. Odaka, M. Yohda, Y. Inoue, I. Endo, J. Inorg. Biochem. 80 (2000) 283.
50. T. Nagasawa, K. Ryuno, H. Yamada, Biochem. Biophys. Res. Commun. 139 (1986) 1305.
51. C.A. Grapperhaus, A.K. Patra, M.S. Mashuta, Inorg. Chem. 41 (2002) 1039.
52. J.C. Noveron, M.M. Olmstead, P.K. Mascharak, J. Am. Chem. Soc. 123 (2001) 3247.
53. L.A. Tyler, J.C. Noveron, M.M. Olmstead, P.K. Mascharak, Inorg. Chem. 39 (2000) 357.
54. D.S. Marlin, M.M. Olmstead, P.K. Mascharak, Inorg. Chim. Acta 297 (2000) 106.
55. J. Shearer, I.Y. Kung, S. Lovell, W. Kaminsky, J.A. Kovacs, J. Am. Chem. Soc. 123 (2001) 463.
56. H.L. Jackson, S.C. Shoner, D. Rittenberg, J.A. Cowen, S. Lovell, D. Barnhart, J.A. Kovacs, Inorg. Chem. 40 (2001) 1646.
57. I. Kung, D. Schweitzer, J. Shearer, W.D. Taylor, H.L. Jackson, S. Lovell, J.A. Kovacs, J. Am. Chem. Soc. 122 (2000) 8299.
58. R.C. Scarrow, B.S. Strickler, J.J. Ellison, S.C. Shoner, J.A. Kovacs, J.J. Cummings, M.J. Nelson, J. Am. Chem. Soc. 120 (1998) 9237.
59. J.J. Ellison, A. Neinstedt, S.C. Shoner, D. Barnhart, J.A. Cowen, J.A. Kovacs, J. Am. Chem. Soc. 120 (1998) 5691.
60. S. Chatel, M. Rat, S. Dijols, P. Leduc, J.P. Tuchagues, D. Mansuy, I. Artaud, J. Inorg. Biochem. 80 (2000) 239.
61. M.-A. Kopf, D. Varech, J.-P. Tuchagues, D. Mansuy, I. Artaud, J. Chem. Soc. Dalton Trans. (1998) 991.
62. L. Heinrich, Y. Li, J. Vaissermann, G. Chottard, J.-C. Chottard, Angew. Chem. Int. Ed. Engl. 38 (1999) 3526.
63. A.L. Nivorozhkin, A.I. Uraev, G.I. Bondarenko, A.S. Antsyshkina, V.P. Kurbatov, A.D. Garnovskii, C.I. Turta, N.D. Brashoveanu, Chem. Commun. (1997) 1711.
64. P.K. Mascharak, Coord. Chem. Rev. 225 (2002) 201.
65. D.S. Marlin, P.K. Mascharak, Chem. Soc. Rev. 29 (2000) 69.
66. I. Artaud, S. Chatel, A.S. Chauvin, D. Bonnet, M.A. Kopf, P. Leduc, Coord. Chem. Rev. 190-192 (1999) 577.
67. J.C. Noveron, M.M. Olmstead, P.K. Mascharak, Inorg. Chem. 37 (1998) 1138.
68. X. Tao, D.W. Stephan, P.K. Mascharak, Inorg. Chem. 26 (1987) 754.
69. J.C. Noveron, M.M. Olmstead, P.K. Mascharak, J. Am. Chem. Soc. 121 (1999) 3553.
70. L.A. Tyler, J.C. Noveron, M.M. Olmstead, P.K. Mascharak, Inorg. Chem. 38 (1999) 616.
71. A. Veillard, Chem. Rev. 91 (1991) 743.
72. S.R. Langhoff, C.W. Bauschlicher, Jr., Ann. Rev. Phys. Chem. 39 (1988) 181.
73. D.R. Salahub, M.C. Zerner, in: M.J. Comstock (Ed.), The Challenge of d and f Electrons, American Chemical Society, Washington DC, 1989.
74. M.W. Schmidt, M.S, Gordon, Annu. Rev. Phys. Chem. 49 (1998) 233.
75. H.S.R. Gilson, M. Krauss, J. Phys. Chem. Sect. A 102 (1998) 6525.
76. B.O. Roos, K. Andersson, M.P. Fülscher, P.-A. Malmqvist, L. Serrano-Andres, K. Pierloot, M. Merchán, Adv. Chem. Phys, 93 (1996) 219.
77. K. Pierloot, J.O.A. De Kerpel, U. Ryde, B.O. Roos, J. Am. Chem. Soc. 119 (1997) 218.
78. U. Ryde, M.H.M. Olsson, K. Pierloot, B.O. Roos, J. Mol. Biol. 261 (1996) 586.
79. A.J.H. Wachters, J. Chem. Phys. 52 (1970) 1033.
80. K. Ohno, N. Kamiya, N. Asakawa, Y. Inoue, M. Sakurai, J. Am. Chem. Soc. 123 (2001) 8161.
81. J.J.P. Stewart, Int. J. Quant. Chem. 58 (1996) 133.
82. W. Thiel, A.A. Voityuk, J. Phys. Chem. Sect. A 100 (1996) 616.
83. N. Lehnert, R.Y.N. Ho, L. Que, Jr., E.I. Solomon, J. Am. Chem. Soc. 123 (2001) 12802.
84. M. Wirstam, P.E.M. Siegbahn, J. Am. Chem. Soc. 122 (2000) 8539.
85. D.M. Ball, C. Buda, A.M. Gillespie, D.P. White, T.R. Cundari, Inorg. Chem. 41 (2002) 152.
86. T.G. Spiro, M.Z. Zgierski, P.M. Kozlowski, Coord. Chem. Rev. 219 (2001) 923.
87. S. Li, M.B. Hall, Inorg. Chem. 40 (2001) 18.
88. B.F. Gherman, B.D. Dunietz, D.A. Whittington, S.J. Lippard, R.A. Friesner, J. Am. Chem. Soc. 123 (2001) 3836.
89. A. Ghosh, E. Steene, J. Biol. Inorg. Chem. 6 (2001) 739.
90. P.E.M. Siegbahn, J. Comput. Chem. 22 (2001) 1634.
91. E.I. Solomon, P. Chen, M. Metz, S.K. Lee, A.E. Palmer, Angew. Chem. Int. Ed. Engl. 40 (2001) 4570.
92. U. Ryde, M.H.M. Olsson, B.O. Roos, A.C. Borin, Theor. Chem. Acc. 105 (2001) 452.
93. P.M. Kozlowski, T.G. Spiro, A. Bérces, M.Z, Zgierski, J. Phys. Chem. Sect. B 102 (1998) 2603.
94. A. Szabo, N.S. Ostlund, Introduction to Advanced Electronic Structure Theory, Dover, Mineola, 1982.
95. C.J. Cramer, Essentials of Computational Chemistry, Wiley, Chichester, 2002.
96. A. Veillard, in: G.H.F. Diercksen, B.T. Sutcliffe, A. Veillard (Eds.), Computational Techniques in Quantum Chemistry and Molecular Physics NATO ASI Series C, vol. 15, Reidel, Dordecht, 1975.
97. H.B. Schlegel, J. Phys. Chem. 92 (1988) 3075.
98. H.B. Schlegel, in: P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer, III, P.R. Schreiner (Eds.), Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998.
99. G.D. Purvis, H. Sekino, R.J. Bartlett, Collect. Czech. Chem. Commun. 53 (1988) 2203.
100. D.H. Magers, R.J. Harrison, R.J. Bartlett, J. Chem. Phys. 84 (1986) 3284.
101. M.G. Cory, M.C. Zerner, J. Phys, Chem. Sect. A 103 (1999) 7287.
102. M.G. Cory, Jr., K.K. Stavrev, M.C. Zerner, Int. J. Quant. Chem. 63 (1997) 781.
103. D.H. Phillips, J.C. Schug, J. Chem. Phys. 61 (1974) 1031.
104. A. Hardisson, J.E. Harriman, J. Chem. Phys. 46 (1967) 3639.
105. K.M. Sando, J.E. Harriman, J. Chem. Phys. 47 (1967) 180.
106. J.E. Harriman, J. Chem. Phys. 40 (1964) 2827.
107. M.L. Munzarová, P. Kubáček, M. Kaupp, J. Am. Chem. Soc. 122 (2000) 11900.
108. M. Munzarová, M. Kaupp, J. Phys. Chem. Sect. A 103 (1999) 9966.
109. D. Feller, E.R. Davidson, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 1, VCH, New York, 1990.
110. R. Krishnan, M.J. Frisch, J.A. Pople, J. Chem. Phys. 72 (1980) 4244.
111. A.K. Wilson, T. van Mourik, T.H. Dunning, J. Mol. Struct. 388 (1996) 339.
112. P.J. Hay, J. Chem. Phys, 66 (1977) 4377.
113. W.J. Stevens, M. Krauss, H. Basch, P.G. Jasien, Can. J. Chem. 70 (1992) 612.
114. G. Frenking, I. Antes, M. Böhme, S. Dapprich, A.W. Ehlers, V. Jonas, A. Neuhaus, M. Otto, R. Stegmann, A. Veldkamp, S.F. Vyboischchikov, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 8, VCH, New York, 1996.
115. G. Barea, F. Maseras, A. Lledós, Int. J. Quant. Chem. 85 (2001) 100.
116. K. Faegri, Jr., H.J. Speis, J. Chem. Phys. 86 (1987) 7035.
117. W. Koch, M.C. Holthausen, A Chemist's Guide to Density Functional Theory, Wiley-VCH, Weinheim, 2000.
118. L.J. Bartolotti, K. Flurchick, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1996.
119. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
120. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864.
121. M. Levy, Proc. Natl. Acad. Sci. USA 76 (1979) 6062.
122. W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
123. D. Cremer, Mol. Phys. 99 (2001) 1899.
124. R. Stowasser, R. Hoffmann, J. Am. Chem. Soc. 121 (1999) 3414.
125. Q. Zhao, R.G. Parr, J. Chem. Phys. 98 (1993) 543.
126. W. Yang, T.S. Lee, J. Chem. Phys. 103 (1995) 5674.
127. V. Gogonea, L.M. Westerhoff, K.M. Merz, Jr., J. Chem. Phys. 113 (2000) 5604.
128. G.D. Purvis, III, J. Comput.-Aided Mol. Des. 5 (1991) 55.
129. P. Bouř, Chem. Phys. Lett. 345 (2001) 331.
130. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
131. T. Ziegler, Can. J. Chem. 73 (1995) 743.
132. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
133. J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
134. J.P. Perdew, Y. Wang, Phys. Rev. B 33 (1986) 8800.
135. J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
136. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
137. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
138. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, M.J. Frisch, J. Phys. Chem. 98 (1994) 11623.
139. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN-98, Revision A.I., Pittsburgh, 1998.
140. M. Von Armin, R. Ahlrichs, J. Comput. Chem. 19 (1998) 1746.
141. T. Ziegler, A. Rauk, E.J. Baerends, Theor. Chim. Acta 43 (1977) 261.
142. J. Gräfenstein, D. Cremer, Mol. Phys. 99 (2001) 981.
143. J.A. Pople, P.M.W. Gill, N.C. Handy, Int. J. Quant. Chem. 56 (1995) 303.
144. J. Baker, A. Scheiner, J. Andzelm, Chem. Phys. Lett. 216 (1993) 380.
145. G.J. Laming, N.C. Handy, R.D. Amos, Mol. Phys. 80 (1993) 1121.
146. C.J. Cramer, F.J. Dulles, D.J. Giesen, J. Almlöf, Chem. Phys. Lett. 245 (1995) 165.
147. B.G. Johnson, C.A. Gonzales, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1994) 100.
148. J.M. Wittbrodt, H.B. Schlegel, J. Chem. Phys. 105 (1996) 6574.
149. J. Wang, A.D. Becke, V.H. Smith, Jr., J. Chem. Phys. 102 (1995) 3477.
150. M.-H. Whangbo, Theor. Chem. Acc. 103 (2000) 252.
151. A. Ricca, C.W. Bauschlicher, Jr., J. Phys. Chem. 98 (1994) 12899.
152. L. Andrews, G.V. Chertihin, A. Ricca, C.W. Bauschlicher, Jr., J. Am. Chem. Soc. 118 (1996) 467.
153. M. Freindorf, P.M. Kozlowski, J. Phys. Chem. Sect. A 105 (2001) 7267.
154. Y.-P. Liu, J. Chem. Inf. Comput. Sci. 41 (2001) 22.
155. C. Rovira, K. Kunc, J. Hutter, P. Ballone, M. Parrinello, J. Phys. Chem. Sect. A 101 (1997) 8914.
156. P.M. Kozlowski, T.G. Spiro, M.Z. Zgierski, J. Phys. Chem. Sect. B 104 (2000) 10659.
157. D.A. Scherlis, C.B. Cymeryng, D.A. Estrin, Inorg. Chem. 39 (2000) 2352.
158. D. Harris, G. Loew, L. Waskell, J. Inorg. Biochem. 83 (2001) 309.
159. M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes, Phys. Rev. E 57 (1998) 4618.
160. D. Harris, G.H. Loew, A. Komornicki, J. Phys. Chem. Sect. A 101 (1997) 3959.
161. M.R.A. Blomberg, P.E.M. Siegbahn, Theor. Chem. Acc. 97 (1997) 72.
162. M.C. Zerner, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 2, VCH, New York, 1991.
163. M.C. Zerner, G.H. Loew, R.F. Kirchner, U.T. Mueller-Westerhoff, J. Am. Chem. Soc. 102 (1980) 589.
164. A.J. Boone, M.G. Cory, M.J. Scott, M.C. Zerner, N.G.J. Richards, Inorg. Chem. 40 (2001) 1837.
165. F.H. Allen, S. Bellard, M.D. Brice, B.A. Cartwright, A. Doubleday, H. Higgs, T. Hummelink, B.G. Hummelink-Peters, O. Kennard, W.D.S. Motherwell, J.R. Rodgers, D.G. Watson, Acta Crystallogr. Sect. B 35 (1979) 2331.
166. A.J. Boone, R.J. Bartlett, N.G.J. Richards, Inorg. Chem. (2002) submitted for publication.
167. V.A. Rassolov, J.A. Pople, M.A. Ratner, T.L. Windus, J. Chem. Phys. 109 (1998) 1223.
168. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees, J.A. Pople, J. Chem. Phys. 77 (1982) 3654.
169. P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28 (1973) 213.
170. G.D. Fallon, B.M. Gatehouse, P.J. Marini, K.S. Murray, B.O. West, J. Chem. Soc. Dalton Trans. (1984) 2733.
171. N. Govindaswamy, D.A. Quarless, Jr., S.A. Koch, J. Am. Chem. Soc. 117 (1995) 8468.
172. M.R.A. Blomberg, P.E.M. Siegbahn, M. Svensson, J. Chem. Phys. 104 (1996) 9546.
173. A. Ricca, C.W. Bauschlicher, Jr., J. Phys. Chem. Sect. A 101 (1997) 8949.
174. B.N. Figgis, M.A. Hitchman, Ligand Field Theory and its Applications, Wiley-VCH, New York, 2000.
175. C.J. Ballhausen, Introduction to Ligand Field Theory, McGraw-Hill, New York, 1962.
176. M.I. Davis, A.M. Orville, F. Neese, J.M. Zaleski, J.D. Lipscomb, E.I. Solomon, J. Am. Chem. Soc. 124 (2002) 602.
177. G.H. Loew, D.L. Harris, Chem. Rev. 100 (2000) 407.
178. R.A. Edwards, M.M. Whittaker, J.W. Whittaker, E.N. Baker, G.B. Jameson, Biochemistry 40 (2001) 4622.
179. A. Tanner, L. Bowater, S.A. Fairhurst, S. Bornemann, J. Biol. Chem. 276 (2001) 43627.
180. J. Gao, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 7, VCH, New York, 1995.
181. G. Monard, K.M. Merz, Jr., Acc. Chem. Res. 32 (1999) 904.
182. J. Åqvist, A. Warshel, Chem. Rev. 93 (1993) 2523.
183. P.A. Kollman, B. Kuhn, M. Peräkylä, J. Phys. Chem. Sect. B 106 (2002) 1537.
184. M. Svensson, S. Humbel, R.D.J. Froese, T. Matsubara, S. Sieber, K. Morokuma, J. Phys. Chem. 100 (1996) 19357.
185. A. Warshel, M. Levitt, J. Mol. Biol. 103 (1976) 227.
186. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, Jr., D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, P.A. Kollman, J. Am. Chem. Soc. 117 (1995) 5179.
187. A.D. MacKerell, Jr., D. Bashford, M. Bellott, R.L. Dunbrack, Jr., J.D. Evanseck, M.J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F.T.K. Lau, C. Mattos, S. Michnick, T. Ngo, D.T. Nguyen, B. Prodhom, W.E. Reiher, III, B. Roux, M. Schlenkrich, J.C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiórkiewicz-Kuczera, D. Yin, M. Karplus, J. Phys. Chem. Sect. B 102 (1998) 3586.
188. G.A. Kaminski, R.A. Friesner, J. Tirado-Rives, W.L. Jorgensen, J. Phys. Chem. Sect. B 105 (2001) 6474.
189. W.L. Jorgensen, J. Tirado-Rives, J. Am. Chem. Soc. 110 (1988) 1657.
190. D. Bakowies, W. Thiel, J. Phys. Chem. 100 (1996) 10580.
191. J. Gao, P. Amara, C. Alhambra, M.J. Field, J. Phys. Chem. Sect. A 102 (1998) 4714.
192. Y. Zhang, H. Liu, W. Yang, J. Chem. Phys. 112 (2000) 3483.
193. M. Torrent, T. Vreven, D.G. Musaev, K. Morokuma, Ö. Farkas, H.B. Schlegel, J. Am. Chem. Soc. 124 (2002) 192.
194. H. Liu, Y. Zhang, W. Yang, J. Am. Chem. Soc. 122 (2000) 6560.
195. V. Guallar, B.F. Gherman, S.J. Lippard, R.A. Friesner, Curr. Opin. Chem. Biol. 6 (2002) 236.
196. U. Rothlisberger, P. Carloni, K. Doclo, M. Parrinello, J. Biol. Inorg. Chem. 5 (2000) 236.
197. C.J. Cramer, D.G. Truhlar, Chem. Rev. 99 (1999) 2161.
198. V. Luzkhov, A. Warshel, J. Comput. Chem. 13 (1992) 199.
199. M. Orozco, F.J. Luque, Chem. Rev. 100 (2000) 4187.
200. S.N. Greene, A.J. Boone, W. Yang, N.G.J. Richards (2002) unpublished results.
201. M.C. Colombo, L. Guidoni, A. Laio, A. Magistrato, P. Maurer, S. Piana, U. Röhrig, K. Spiegel, M. Sulpizi, J. VandeVondele, M. Zumstein, U. Röthlisberger, Chimia 56 (2002) 13.
202. A. Magistrato, P.S. Pregosin, A. Albinati, U. Rothlisberger, Organometallics 20 (2001) 4178.
203. C. Rovira, B. Schulze, M. Eichinger, J.D. Evanseck, M. Parrinello, Biophys. J. 81 (2001) 435.
204. R.V. Pappu, R.K. Hart, J.W. Ponder, J. Phys. Chem. Sect. B 102 (1998) 9725.
205. W.D. Cornell, P. Cieplak, C.I. Bayly, P.A. Kollman, J. Am. Chem. Soc. 115 (1993) 9620.
206. C.M. Breneman, K.B. Wiberg, J. Comput. Chem. 11 (1990) 361.
207. T.E. Cheatham, III, B.R. Brooks, Theor. Chem. Acc. 99 (1998) 279.