Unraveling solvent-driven equilibria between α- and 3 10-helices through an integrated spin labeling and computational approach

Journal of the American Chemical Society

Volumn 129, Issue 36, 2007, Pages 11248-11258

  Carlotto, Silvia ^a   Cimino, Paola ^c,d   Zerbetto, Mirco ^a   Franco, Lorenzo ^a   Corvaja, Carlo ^a   Crisma, Marco ^b   Formaggio, Fernando ^a,b   Toniolo, Claudio ^a,b   Polimeno, Antonino ^a   Barone, Vincenzo ^c  

^a UNIVERSITY OF PADOVA   (Italy)

^b CNR   (Italy)

^c UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^d UNIVERSITY OF SALERNO   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; DIFFUSION; POLYPEPTIDES; SOLVENTS; X RAY DIFFRACTION;

HELICAL STRUCTURES; SPIN LABELING; STOCHASTIC LIOUVILLE EQUATION (SLE);

PHASE EQUILIBRIA;

HEPTAPEPTIDE; POLYPEPTIDE; SOLVENT;

ALPHA HELIX; ARTICLE; CHEMICAL STRUCTURE; ELECTRON SPIN RESONANCE; ENERGY ABSORPTION; EQUILIBRIUM CONSTANT; PROTEIN INTERACTION; PROTEIN STRUCTURE; SPIN LABELING; X RAY DIFFRACTION;

COMPUTER SIMULATION; MODELS, MOLECULAR; PEPTIDES; PROTEIN STRUCTURE, SECONDARY; SPIN LABELS;

EID: 34548756191     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja073516s     Document Type: Article

References (60)

1. Koch, W.; Holthousen, W. C. A Chemist's Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2000.
2. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
3. (a) Brancato, G.; Rega, N.; Barone, V. J. Chem. Phys. 2006, 125, 164515.
4. (b) Gustavsson, T.; Banyasz, A.; Lazzarotto, E.; Markovitsi, D.; Scalmani, G.; Frisch, M.; Improta, R.; Barone, V. J. Am. Chem. Soc. 2006, 128, 607.
5. (c) Improta, R.; Santoro, F.; Barone, V. Theor. Chem. Acc. 2007, 117, 1073.
6. (a) Improta, R.; Barone, V.; Santoro, F. Angew. Chem., Int. Ed. 2007, 46, 405.
7. (b) Santoro, F.; Improta, R.; Lami, A.; Bloino, J.; Barone, V. J. Chem. Phys. 2007, 126, 084509.
8. (c) Brancato, G.; Rega, N.; Barone, V. Theor. Chem. Acc. 2007, 117, 1001.
9. (d) Barone, V.; Polimeno, A. Chem. Soc. Rev. 2007, DOI: 10.1039/b515155b.
10. Polimeno, A.; Barone, V. Phys. Chem. Chem. Phys. 2006, 8, 4609.
11. Barone, V.; Brustolon, M.; Cimino, P.; Polimeno, A.; Zerbetto, M.; Zoleo, A. J. Am. Chem. Soc. 2006, 128, 15865.
12. Zerbetto, M.; Carlotto, S.; Polimeno, A.; Corvaja, C.; Franco, L.; Toniolo, C.; Formaggio, F.; Barone, V.; Cimino, P. J. Phys. Chem. B 2007, 111, 2668.
13. Hubbell, W. L.; Mchaourab, H. S.; Altenbach, C.; Litzow, M. A. Structure 1966, 4, 779.
14. Steinhoff, H. J. Frontiers in Bioscience 2002, 7, 97.
15. Eaton, S. S.; Eaton, G. R. In Biological Magnetic Resonance; Berliner, L. J., Eaton, S. S., Eaton, G. R., Eds.; Kluwer Academic/Plenum Publishers: New York, 2000; Vol 19, pp 2-28.
16. Tsvetkov, Yu. D. In Biological Magnetic Resonance; Berliner, L. J., Bender, C. J., Eds.; Kluwer Academic/Plenum Publishers: New York, 2004; Vol. 21, pp 385-433.
17. Jeske, G.; Pannier, M.; Spiess, H. W. In Biological Magnetic Resonance; Berliner, L. J., Eaton, S. S., Eaton, G. R., Eds.; Kluwer Academic/Plenum Publishers: New York, 2000; Vol. 19, pp 493-512.
18. Borbat, P. P.; Freed, J. F. In Biological Magnetic Resonance; Berliner, L. J., Eaton, S. S., Eaton, G. R., Eds.; Kluwer Academic/Plenum Publishers: New York, 2000; Vol. 19, pp 383-460.
19. Karle, I. L.; Balaram, P. Biochemistry 1990, 29, 6747.
20. Toniolo, C.; Crisma, M.; Formaggio, F.; Peggion, C. Biopolymers (Pept. Sci.) 2001, 60, 396.
21. Improta, R., Kudin, K. N.; Scuseria, G. E.; Barone, V. J. Am. Chem. Soc. 2001, 123, 3311.
22. (a) Toniolo, C.; Crisma, M.; Formaggio, F. Biopolymers (Pept. Sci.) 1998, 47, 153.
23. (b) Crisma, M.; Deschamps, J. R.; George, C.; Flippen-Anderson, J. L.; Kaptein, B.; Broxterman, Q. B.; Moretto, A.; Oancea, S.; Jost, M.; Formaggio, F.; Toniolo, C. J. Pept. Res. 2005, 65, 564.
24. Barlow, D. J.; Thornton, J. M. J. Mol. Biol. 1988, 201, 601.
25. Toniolo, C.; Benedetti, E. Trends Biochem. Sci. 1991, 16, 350.
26. Armen, R.; Alonso, D. O. V.; Daggett, V. Protein Sci. 2003, 12, 1145.
27. Bolin, K. A.; Millhauser, G. L. Acc. Chem. Res. 1999, 32, 1027.
28. Smythe, M. L.; Huston, S. E.; Marshall, G. R. J. Am. Chem. Soc. 1995, 117, 5445.
29. Smythe, M. L.; Nakaie, C. R.; Marshall, G. R. J. Am. Chem. Soc. 1995, 117, 10555.
30. Millhauser, G. L. Biochemistry 1995, 34, 3873.
31. Marshall, G. R.; Hodgkin, E. E.; Langs, D. A.; Smith, G. D.; Zabrocki, J.; Leplawy, M. T. Proc. Natl. Acad. Sci. U.S.A. 1990, 87, 487.
32. Smythe, M. L.; Huston, S. E.; Marshall, G. R. J. Am. Chem. Soc. 1993, 115, 11594.
33. Fiori, W. R.; Miick, S. M.; Millhauser, G. L. Biochemistry 1993, 32, 11957.
34. Zhang, L.; Hermans, J. J. Am. Chem. Soc. 1994, 116, 11915.
35. Paterson, Y.; Rumsey, S.; Benedetti, E.; Némethy, G.; Scheraga, H. A. J. Am. Chem. Soc. 1981, 103, 2947.
36. Burla, M. C.; Camalli, M.; Carrozzini, B.; Cascarano, G. L.; Giacovazzo, C.; Polidori, G.; Spagna, R. J. Appl. Crystallogr. 2003, 36, 1103.
37. Sheldrick, G. M. SHELXL 97. Program for the Refinement of Crystal Structures; University of Göttingen: Göttingen, Germany, 1997.
38. Polimeno, A.; Freed, J. H. J. Phys. Chem. 1995, 99, 10995.
39. (a) Meirovitch, E.; Igner, D.; Igner, E.; Mora, G.; Freed, J. H. J. Chem. Phys. 1982, 77, 3915.
40. (b) Schneider, D. J.; Freed, J. H. Adv. Chem. Phys. 1989, 73, 487.
41. Cremer, D.; Pople, J. A. J. Am. Chem. Soc. 1975, 97, 1354.
42. Improta, R.; Benzi, C.; Barone, V. J. Am. Chem. Soc. 2001, 123, 12568.
43. Improta, R.; Mele, F.; Crescenzi, O.; Benzi, C.; Barone, V. J. Am. Chem. Soc. 2002, 124, 7857.
44. Langella, E.; Improta, R.; Barone, V. J. Am. Chem. Soc. 2002, 124, 11531.
45. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
46. Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43.
47. D'Amore, M.; Improta, R.; Barone, V. J. Phys. Chem. A 2003, 107, 6264.
48. Grimme, S. J. Comput. Chem. 2004, 25, 1463.
49. (a) Ciofini, I.; Barone, V.; Adamo, C. J. Chem. Phys. 2004, 121, 6710.
50. (b) Barone, V.; Carbonniere, P.; Pouchan, C. J. Chem. Phys. 2005, 122, 224308.
51. Lucarini, M.; Pedulli, G. F. Chem. Phys. Phys. Chem. 2002, 3, 789.
52. Aurich, H. G.; Hahn, K.; Stork, K.; Weiss, W. Tetrahedron, 1977, 33, 369.
53. Improta, R.; Barone, V. Chem. Rev. 2004, 104, 1231.
54. (a) Barone, V. J. Phys. Chem. 1995, 99, 11659.
55. (b) Barone, V.; Subra, R. J. Chem. Phys. 1996, 104, 2630.
56. (c) Barone, V. Chem. Phys. Lett. 1996, 262, 201.
57. Improta, R.; Kudin, K. N.; Scuseria, G. E.; Barone, V. J. Am. Chem. Soc. 2002, 124, 113.
58. Yawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Chem. Phys. 2004, 120, 8425.
59. Handbook of Chemistry and Physics, 64th ed.; CRC Press: Boca Raton, FL, 1983; p F-39.
60. Bellanda, M.; Mammi, S.; Geremia, S.; Demitri, N.; Randaccio, L.; Broxterman, Q. B.; Kaptein, B.; Pengo, P.; Pasquato, L.; Scrimin, P. Chem.-Eur. J. 2007, 13, 407.