Insights into the Relationship of Catalytic Activity and Structure: A Comparison Study of Three Carbonic Anhydrase Mimics

International Journal of Chemical Kinetics

Volumn 46, Issue 11, 2014, Pages 683-700

  Ma, Renhu ^a   Schuette, George F ^b   Broadbelt, Linda J ^a  

^a Northwestern University   (United States)

^b Phillips 66 Co   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CARBON DIOXIDE; CARBONIC ANHYDRASE; CATALYST ACTIVITY; CATALYSTS; DENSITY FUNCTIONAL THEORY; RATE CONSTANTS; REACTION KINETICS; REACTION RATES; THERMODYNAMICS;

EXPERIMENTAL VALUES; INTRINSIC ACTIVITIES; INTRINSIC REACTION RATE; KINETICS AND THERMODYNAMICS; MICROKINETIC MODELS; NUCLEOPHILICITIES; RATE-LIMITING STEPS; RELATIVE ACTIVITIES;

ZINC;

EID: 84941131496     PISSN: 05388066     EISSN: 10974601     Source Type: Journal    
DOI: 10.1002/kin.20879     Document Type: Article

References (62)

1. Rochelle, G. T., Science 2009, 325, 1652.
2. Khalifah, R. G., J Biol Chem 1971, 246, 2561.
3. Kimura, E., Acc Chem Res 2001, 34, 171.
4. Krishnamurthy, V. M.,;, Kaufman, G. K.,;, Urbach, A. R.,;, Gitlin, I.,;, Gudiksen, K. L.,;, Weibel, D. B.,;, Whitesides, G. M., Chem Rev 2008, 108, 946.
5. Steiner, H.,;, Jonsson, B. H.,;, Lindskog, S., Eur J Biochem 1975, 59, 253.
6. Silverman, D. N.,;, Lindskog, S., Acc Chem Res 1988, 21, 30.
7. Simonsson, I.,;, Jonsson, B. H.,;, Lindskog, S., Eur J Biochem 1979, 93, 409.
8. Looney, A.,;, Han, R.,;, Mcneill, K.,;, Parkin, G., J Am Chem Soc 1993, 115, 4690.
9. Parkin, G., Chem Rev 2004, 104, 699.
10. Palmer, D. A.,;, Vaneldik, R., Chem Rev 1983, 83, 651.
11. Looney, A.,;, Parkin, G., Inorg Chem 1994, 33, 1234.
12. Bergquist, C.,;, Fillebeen, T.,;, Morlok, M. M.,;, Parkin, G., J Am Chem Soc 2003, 125, 6189.
13. Notni, J.,;, Schenk, S.,;, Gorls, H.,;, Breitzke, H.,;, Anders, E., Inorg Chem 2008, 47, 1382.
14. Huang, D. G.,;, Makhlynets, O. V.,;, Tan, L. L.,;, Lee, S. C.,;, Rybak-Akimova, E. V.,;, Holm, R. H., Proc Natl Acad Sci USA 2011, 108, 1222.
15. Guo, D. F.,;, Thee, H.,;, da Silva, G.,;, Chen, J.,;, Fei, W. Y.,;, Kentish, S.,;, Stevens, G. W., Environ Sci Technol 2011, 45, 4802.
16. Zhang, X. P.,;, Vaneldik, R.,;, Koike, T.,;, Kimura, E., Inorg Chem 1993, 32, 5749.
17. Zhang, X. P.,;, Vaneldik, R., Inorg Chem 1995, 34, 5606.
18. Brauer, M.,;, Perez-Lustres, J. L.,;, Weston, J.,;, Anders, E., Inorg Chem 2002, 41, 1454.
19. Koziol, L.,;, Valdez, C. A.,;, Baker, S. E.,;, Lau, E. Y.,;, Floyd, W. C.,;, Wong, S. E.,;, Satcher, J. H.,;, Lightstone, F. C.,;, Aines, R. D., Inorg Chem 2012, 51, 6803.
20. Mauksch, M.,;, Brauer, M.,;, Weston, J.,;, Anders, E., ChemBioChem 2001, 2, 190.
21. Huguet, J.,;, Brown, R. S., J Am Chem Soc 1980, 102, 7571.
22. Brown, R. S.,;, Curtis, N. J.,;, Huguet, J., J Am Chem Soc 1981, 103, 6953.
23. Brown, R. S.,;, Salmon, D.,;, Curtis, N. J.,;, Kusuma, S., J Am Chem Soc 1982, 104, 3188.
24. Brown, R. S., Inorg Chim A: Bioinorg 1983, 79, 64.
25. Slebockatilk, H.,;, Cocho, J. L.,;, Frakman, Z.,;, Brown, R. S., J Am Chem Soc 1984, 106, 2421.
26. Ma, R.,;, Scheutte, G. F.,;, Broadbelt, L. J., J Catal 2014, 317, 176.
27. Frisch, M. J.,;, Trucks, G. W.,;, Schlegel, H. B.,;, Scuseria, G. E.,;, Robb, M. A.,;, Cheeseman, J. R.,;, Scalmani, G.,;, Barone, V.,;, Mennucci, B.,;, Petersson, G. A.,;, Nakatsuji, H.,;, Caricato, M.,;, Li, X.,;, Hratchian, H. P.,;, Izmaylov, A. F.,;, Bloino, J.,;, Zheng, G.,;, Sonnenberg, J. L.,;, Hada, M.,;, Ehara, M.,;, Toyota, K.,;, Fukuda, R.,;, Hasegawa, J.,;, Ishida, M.,;, Nakajima, T.,;, Honda, Y.,;, Kitao, O.,;, Nakai, H.,;, Vreven, T.,;, Montgomery, J. A.,;, Peralta, J. E.,;, Ogliaro, F.,;, Bearpark, M.,;, Heyd, J. J.,;, Brothers, E.,;, Kudin, K. N.,;, Staroverov, V. N.,;, Kobayashi, R.,;, Normand, J.,;, Raghavachari, K.,;, Rendell, A.,;, Burant, J. C.,;, Iyengar, S. S.,;, Tomasi, J.,;, Cossi, M.,;, Rega, N.,;, Millam, J. M.,;, Klene, M.,;, Knox, J. E.,;, Cross, J. B.,;, Bakken, V.,;, Adamo, C.,;, Jaramillo, J.,;, Gomperts, R.,;, Stratmann, R. E.,;, Yazyev, O.,;, Austin, A. J.,;, Cammi, R.,;, Pomelli, C.,;, Ochterski, J. W.,;, Martin, R. L.,;, Morokuma, K.,;, Zakrzewski, V. G.,;, Voth, G. A.,;, Salvador, P.,;, Dannenberg, J. J.,;, Dapprich, S.,;, Daniels, A. D.,;, Farkas,;, Foresman, J. B.,;, Ortiz, J. V.,;, Cioslowski, J.,;, Fox, D. J.,; Gaussian: Wallingford CT, 2009.
28. Boese, A. D.,;, Martin, J. M. L., J Chem Phys 2004, 121, 3405.
29. Cossi, M.,;, Scalmani, G.,;, Rega, N.,;, Barone, V., J Chem Phys 2002, 117, 43.
30. Schrodt, A.,;, Neubrand, A.,;, van Eldik, R., Inorg Chem 1997, 36, 4579.
31. Quintal, M. M.,;, Karton, A.,;, Iron, M. A.,;, Boese, A. D.,;, Martin, J. M. L., J Phys Chem A 2006, 110, 709.
32. Goel, S.,;, Masunov, A. E., J Chem Phys 2008, 129, 214302.
33. Yang, Y.,;, Weaver, M. N.,;, Merz, K. M., J Phys Chem A 2009, 113, 9843.
34. Xu, X. F.,;, Truhlar, D. G., J Chem Theory Comput 2012, 8, 80.
35. Grimme, S.,;, Antony, J.,;, Ehrlich, S.,;, Krieg, H., J Chem Phys 2010, 132, 154104.
36. Boys, S. F.,;, Bernardi, F., Mol Phys 1970, 19, 553.
37. Kim, K. S.,;, Tarakeshwar, P.,;, Lee, J. Y., Chem Rev 2000, 100, 4145.
38. Liptak, M. D.,;, Shields, G. C., Int J Quantum Chem 2001, 85, 727.
39. Qi, X. J.,;, Liu, L.,;, Fu, Y.,;, Guo, Q. X., Organometallics 2006, 25, 5879.
40. Yang, W. J.,;, Qian, Z. S.,;, Miao, Q.,;, Wang, Y. J.,;, Bi, S. P., Phys Chem Chem Phys 2009, 11, 2396.
41. Tsai, M. K.,;, Rochford, J.,;, Polyansky, D. E.,;, Wada, T.,;, Tanaka, K.,;, Fujita, E.,;, Muckerman, J. T., Inorg Chem 2009, 48, 4372.
42. Riccardi, D.,;, Guo, H. B.,;, Parks, J. M.,;, Gu, B. H.,;, Liang, L. Y.,;, Smith, J. C., J Chem Theory Comput 2013, 9, 555.
43. Dumesic, J. A.,;, Rudd, D. F.,;, Aparicio, L. M.,;, Rekoske, J. E.,;, Trevino, A. A., The Microkinetics of Heterogeneous Catalysis; American Chemical Society: Washington, DC, 1993.
44. Brenan, K. E.,;, Campbell, S. L.,;, Petzold, L. R., Numerical Solution of Initial-Value Problems in Differential-Algebraic Equation; Classics in Applied Mathematics, Vol. 14; SIAM: Philadelphia, PA, 1996.
45. Tautermann, C. S.,;, Loferer, M. J.,;, Voegele, A. F.,;, Liedl, K. R., J Phys Chem B 2003, 107, 12013.
46. Bhaduri, G. A.,;, Siller, L., Catal Sci Technol 2013, 3, 1234.
47. Silverman, D. N.,;, Tu, C. K., J Am Chem Soc 1975, 97, 2263.
48. Jonsson, B. H.,;, Steiner, H.,;, Lindskog, S., FEBS Lett 1976, 64, 310.
49. Brissette, P.,;, Ballou, D. P.,;, Massey, V., Anal Biochem 1989, 181, 234.
50. Dickson, P. N.,;, Margerum, D. W., Anal Chem 1986, 58, 3153.
51. Watt, E. D.,;, Shimada, H.,;, Kovrigin, E. L.,;, Loria, J. P., Proc Natl Acad Sci USA 2007, 104, 11981.
52. Pessiki, P. J.,;, Dismukes, G. C., J Am Chem Soc 1994, 116, 898.
53. Domsic, J. F.,;, Avvaru, B. S.,;, Kim, C. U.,;, Gruner, S. M.,;, Agbandje-McKenna, M.,;, Silverman, D. N.,;, Mckenna, R., J Biol Chem 2008, 283, 30766.
54. Sjoblom, B.,;, Polentarutti, M.,;, Djinovic-Carugo, K., Proc Natl Acad Sci USA 2009, 106, 10609.
55. Nair, S. K.,;, Calderone, T. L.,;, Christianson, D. W.,;, Fierke, C. A., J Biol Chem 1991, 266, 17320.
56. Loerting, T.,;, Bernard, J., ChemPhysChem 2010, 11, 2305.
57. Loerting, T.,;, Tautermann, C.,;, Kroemer, R. T.,;, Kohl, I.,;, Hallbrucker, A.,;, Mayer, E.,;, Liedl, K. R., Angew Chem, Int Ed 2000, 39, 892.
58. Adamczyk, K.,;, Premont-Schwarz, M.,;, Pines, D.,;, Pines, E.,;, Nibbering, E. T. J., Science 2009, 326, 1690.
59. Takano, Y.,;, Houk, K. N., J Chem Theory Comput 2005, 1, 70.
60. Bryantsev, V. S.,;, Diallo, M. S.,;, Goddard, W. A., J Phys Chem B 2008, 112, 9709.
61. Ho, J. M.,;, Coote, M. L., Theor Chem Acc 2010, 125, 3.
62. Peng, Z.,;, Merz, K. M., J Am Chem Soc 1993, 115, 9640.