Erratum: Interaction of metal ions with biomolecular ligands: How accurate are calculated free energies associated with metal ion complexation? (Journal of Physical Chemistry A (2011) 115:41 (11394-11402) DOI: 10.1021/jp205442p);Interaction of metal ions with biomolecular ligands: How accurate are calculated free energies associated with metal ion complexation?

Journal of Physical Chemistry A

Volumn 115, Issue 41, 2011, Pages 11394-11402

  Gutten, Ondrej ^a   Beššeová, Ivana ^a   Rulíšek, Lubomír ^a  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; CALCULATIONS; CHEMICAL STABILITY; COMPLEXATION; COMPUTATIONAL CHEMISTRY; ELECTRONIC STRUCTURE; GASES; LIGANDS; METAL IONS; QUANTUM CHEMISTRY; SOLVATION; TRANSITION METALS;

BIOINORGANIC CHEMISTRY; COMPUTATIONAL PROTOCOLS; GEOMETRY OPTIMIZATION; LARGE-SCALE CALCULATION; METAL ION COMPLEXATION; METAL-LIGAND COMPLEXES; QUANTUM CHEMICAL CALCULATIONS; TRANSITION METAL ELEMENTS;

COPPER COMPOUNDS;

EID: 80054694576     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3070739     Document Type: Erratum

References (67)

1. Riley, K. E.; Pitoňák, M.; Jurečka, P.; Hobza, P. Chem. Rev. 2010, 110, 5023-5063
2. Pitoňák, M; Řezáč, J.; Hobza., P. Phys. Chem. Chem. Phys. 2010, 12, 9611-9614
3. Gráfová, L.; Pitoňák, M; Řezá č, J.; Hobza., P. P. J. Chem. Theory Comput. 2010, 6, 2365-2376
4. Morgado, C. A.; Jurečka, P.; Svozil, D.; Hobza, P.; Šponer, J. Phys. Chem. Chem. Phys. 2010, 12, 3522-3534
5. Grimme, S. J. Comput. Chem. 2004, 25, 1463-1473
6. Jurečka, P.; Černý, J.; Hobza, P.; Salahub, D. J. Comput. Chem. 2007, 28, 555-569
7. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
8. Řezáč, J.; Riley, K. E.; Hobza, P. J. Chem. Theory Comput. 2011, 7, 2427-2438
9. Fanfrlík, J; Bronowska, A. K.; Řezáč, J.; Přenosil, O.; Konvalinka, J; Hobza, P. J. Phys. Chem. B 2010, 114, 12666-12678
10. Sigel, R. K. O.; Sigel, H. Acc. Chem. Res. 2010, 43, 974-984
11. Dudev, T.; Lim, C. Chem. Rev. 2003, 103, 773-787
12. Glusker, J. P. Adv. Protein Chem. 1991, 42, 1-76
13. Rulíšek, L.; Vondrášek, J. J. Inorg. Biochem. 1998, 71, 115-127
14. Lee, K. H.; Matzapetakis, M.; Mitra, S.; Marsh, E. N. G.; Pecoraro, V. L. J. Am. Chem. Soc. 2004, 126, 9178-9179
15. Williams, R. J. P. Biometals 2007, 20, 107-112
16. Handbook of Metal-Ligand Interactions in Biological Fluids; Berthon, G., Ed.; Marcel Dekker: New York, 1995; Vol. 2.
17. Peacock, A. F. A.; Hemmingsen, L.; Pecoraro, V. L. Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 16566-16571
18. Sudhir, P.-R.; Wu, H.-F.; Zhou, Z.-C. Rapid Commun. Mass Spectrom. 2005, 19, 1517-1521
19. Dudev, T; Lim, C. Annu. Rev. Biophys. 2008, 37, 97-116
20. Kuppuraj, G.; Dudev, M; Lim, C. J. Phys. Chem. B 2009, 113, 2952-2960
21. Senn, H. M.; Thiel, W. Angew. Chem.-Int. Ed. 2009, 48, 1198-1229
22. Ryde, U. Curr. Opin. Chem. Biol. 2003, 7, 136-142
23. Kamerlin, S. C. L.; Haranczyk, M.; Warshel, A. J. Phys. Chem. B 2009, 113, 1253-1272
24. Warshel, A. Computer Modeling of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons, Inc.: New York, 1997.
25. Yin, H.; Slusky, J. S.; Berger, B. W.; Walter, R. S.; Vilaire, G.; Litvinov, R. I.; Lear, J. D.; Caputo, G. A.; Bennett, J. S.; DeGrado, W. F. Science 2007, 315, 1817-1822
26. Rulíšek, L.; Havlas, Z. J. Phys. Chem. A 1999, 103, 1634-1639
27. Rulíšek, L.; Havlas, Z. J. Chem. Phys. 2000, 112, 149-157
28. Rulíšek, L.; Havlas, Z. J. Am. Chem. Soc. 2000, 122, 10428-10439
29. Rulíšek, L.; Havlas, Z. J. Phys. Chem. A 2002, 106, 3855-3866
30. Rulíšek, L.; Havlas, Z. Int. J. Quantum Chem. 2003, 91, 504-510
31. Rulíšek, L.; Havlas, Z. J. Phys. Chem. B 2003, 107, 2376-2385
32. Kožíšek, M.; Svatoš, A.; Buděš ínský, M.; Muck, A.; Bauer, M. C.; Kotrba, P.; Ruml, T.; Havlas, Z.; Linse, S.; Rulíšek, L. Chem.-Eur. J. 2008, 14, 7836-7846
33. Dudev, T.; Lim, C. J. Phys. Chem. B 2001, 105, 10709-10714
34. Dudev, T.; Lim, C. Acc. Chem. Res. 2007, 40, 85-93
35. Dudev, T.; Lim, C. J. Am. Chem. Soc. 2006, 128, 1553-1561
36. Dudev, T.; Lim, C. J. Phys. Chem. B 2009, 113, 11754-11764
37. Wladkowski, B. D.; Krauss, M.; Marti, M. A.; Stevens, W. J. J. Phys. Chem. 1995, 99, 6273-6276
38. Rios-Font, R.; Sodupe, M.; Rodríguez-Santiago, L.; Taylor, P. R. J. Phys. Chem. A 2010, 114, 10857-10863
39. Jeanvoine, Y.; Spezia, R. J. Mol. Struct. (THEOCHEM) 2010, 954, 7-15
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
41. Eichkorn, K.; Weigen, F.; Treutler, O.; Ahlrichs, R. Theor. Chim. Acta 1997, 97, 119-124
42. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283-290
43. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
44. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835
45. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
46. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
47. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
48. Stephens, P. J.; Devlin, F. J.; Frisch, M. J.; Chabalowski, C. F. J. Phys. Chem. 1994, 98, 11623-11627
49. Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345-351
50. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129-12137
51. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215-241
52. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364-382
53. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908
54. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358-1371
55. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806
56. Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799-805
57. Klamt, A. J. Phys. Chem. 1995, 99, 2224-2235
58. Klamt, A.; Jonas, V.; Buerger, T; Lohrenz, J. C. W. J. Phys. Chem. 1998, 102, 5074-5085
59. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378-6396
60. Jensen, F. Introduction to Computational Chemistry; John Wiley & Sons: New York, 1999.
61. Åkesson, R; Pettersson, L. G. M.; Sandström, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8691-8704
62. Grimme, S. J. Chem. Phys. 2003, 118, 9095-9102
63. Jung, Y.; Lochan, R. C.; Dutoi, A. D.; Head-Gordon, M. J. Chem. Phys. 2004, 121, 9793-9802
64. Petros, A. K.; Reddi, A. R.; Kennedy, M. L.; Hyslop, A. G.; Gibney, B. R. Inorg. Chem. 2006, 45, 9941-9958
65. Cramer, C. J.; Truhlar, D. G. Acc. Chem. Res. 2008, 41, 760-768
66. Klamt, A.; Mennucci, B.; Tomasi, J.; Barone, V.; Curutchet, C.; Orozco, M.; Luque, F. J. Acc. Chem. Res. 2009, 42, 489-492
67. Srnec, M.; Chalupský, J.; Fojta, M.; Zendlová, L.; Havran, L.; Hocek, M.; Kývala, M.; Rulíšek, L. J. Am. Chem. Soc. 2008, 130, 10947-10954