Improved theoretical π-π* absorption and circular dichroic spectra of helical polypeptides using new polarizabilities of atoms and NC′O chromophores

Journal of Physical Chemistry

Volumn 100, Issue 45, 1996, Pages 17825-17834

  Bode, Kimberly A ^a   Applequist, Jon ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001035579     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp962120s     Document Type: Article

References (59)

1. Woody, R. W. In Circular Dichroism Principles and Applications; Nakanishi, K., Berova, N., Woody, R. W., Eds.; VCH Publishers: New York, 1994; Chapter 17, pp 473-521.
2. Woody, R. W. In Circular Dichroism and the Conformational Analysis of Biomolecules; Fasman, G. D., Ed.; Plenum Publishing: New York, 1996; Chapter 2, pp 25-67.
3. Bode, K. A.; Applequist, J. J. Phys. Chem. 1996, 100, 17820.
4. Applequist, J. J. Chem. Phys. 1979, 71, 4332. Erratum: J. Chem. Phys. 1980, 73, 3521.
5. Applequist, J. Biopolymers 1981, 20, 387.
6. Applequist, J. Biopolymers 1981, 20, 2311.
7. Applequist, J. Biopolymers 1982, 21, 703.
8. Applequist, J. Biopolymers 1982, 21, 779.
9. Caldwell, J. W.; Applequist, J. Biopolymers 1984, 23, 1891.
10. Sathyanarayana, B. K.; Applequist, J. Int. J. Peptide Protein Res. 1985, 26, 518.
11. Sathyanarayana, B. K.; Applequist, J. Int. J. Peptide Protein Res. 1986, 27, 86.
12. Thomasson, K. A.; Applequist, J. Biopolymers 1991, 31, 529.
13. Snir, J.; Frankel, R. A.; Schellman, J. A. Biopolymers 1975, 14, 173.
14. Woody, R. W. Tetrahedron: Asymmetry 1993, 4, 529.
15. Applequist, J.; Carl, J. R.; Fung, K.-K. J. Am. Chem. Soc. 1972, 94, 2952.
16. Applequist, J. Acc. Chem. Res. 1977, 10, 79.
17. Applequist, J. J. Chem. Phys. 1979, 71, 4324.
18. Applequist, J.; Sundberg, K. R.; Olson, M. L.; Weiss, L. C. J. Chem. Phys. 1979, 70, 1240. Erratum: J. Chem. Phys. 1979, 71, 2330.
19. Bode, K. A. Master's Thesis, Iowa State University, Ames, IA, 1996.
20. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes (Fortran Version); Cambridge University Press: Cambridge, UK, 1989.
21. Thomasson, K. A.; Applequist, J. Biopolymers 1990, 30, 437.
22. Applequist, J. J. Phys. Chem. 1993, 97, 6016.
23. Clark, L. B. J. Am. Chem. Soc. 1995, 117, 7974.
24. Ito, H.; Arakawa, Y.; I'Haya, Y. J. J. Chem. Phys. 1993, 98, 8835.
25. Toniolo, C. Biopolymers 1971, 10, 1707.
26. Toniolo, C.; Bonora, G. M.; Fontana, A. Int. J. Peptide Protein Res. 1974, 6, 371.
27. Balcerski, J. S.; Pysh, E. S.; Bonora, G. M.; Toniolo, C. J. Am. Chem. Soc. 1976, 98, 3470.
28. Rosenheck, K.; Sommer, B. J. Chem. Phys. 1967, 46, 532.
29. Woody, R. W. Biopolymers 1969, 8, 669.
30. Denisov, D. A. Biophysics 1969, 14, 11.
31. Pysh, E. S. J. Chem. Phys. 1970, 52, 4723.
32. Zubkov, V. A.; Vol'kenshtein, M. V. Mol. Biol. 1970, 4, 483.
33. Sudha, T. S.; Vijayakumar, E.; Balaram, P. Int. J. Peptide Protein Res. 1983, 22, 464.
34. Francis, A. K.; Iqbal, M.; Balaram, P.; Vijayan, M. FEBS Lett. 1983, 155, 230.
35. Moffitt, W. J. Chem. Phys. 1956, 25, 467.
36. Aroney, M. J.; LeFèvre, R. J. W.; Singh, A. N. J. Chem. Soc. B 1965, 3179.
37. Aroney, M. J.; Dowling, K. M.; Parsalides, E.; Pierens, R. K.; Filipczuk, S. W. J. Chem. Soc., Faraday Trans. 1 1988, 84, 4169.
38. Beevers, M. S. J. Chem. Soc., Faraday Trans. 1 1979, 75, 679.
39. Khanarian, G.; Mack, P.; Moore, W. J. Biopolymers 1981, 20, 1191.
40. Ingwall, R. T.; Flory, P. J. Biopolymers 1972, 11, 1527.
41. Basch, H.; Robin, M. B.; Kuebler, H. A. J. Chem. Phys. 1968, 49, 5007.
42. Nielsen, E. B.; Schellman, J. A. J. Phys. Chem. 1967, 71, 2297.
43. Peterson, D. L.; Simpson, W. T. J. Am. Chem. Soc. 1955, 77, 3929.
44. Mandel, R.; Holzwarth, G. J. Chem. Phys. 1972, 57, 3469.
45. Holzwarth, G.; Doty, P. J. Am. Chem. Soc. 1965, 87, 218.
46. Rosenheck, K.; Doty, P. Proc. Natl. Acad. Sci. U.S.A. 1961, 47, 1775.
47. Townend, R.; Kumosinski, T. F.; Timasheff, S. N.; Fasman, G. D.; Davidson, B. Biochem. Biophys. Res. Commun. 1966, 23, 163.
48. Timasheff, S. N.; Susi, H.; Townend, R.; Stevens, L.; Gorbunoff, M. J.; Kumosinski, T. F. Conformation of Biopolymers; Academic Press: London, 1967; pp 173-196.
49. Brahms, S.; Brahms, J.; Spach, G.; Brack, A. Proc. Natl. Acad. Sci. U.S.A. 1977, 74, 3208.
50. Mandel, R.; Holzwarth, G. Biopolymers 1973, 12, 655.
51. Rosenheck, K.; Miller, H.; Zakaria, A. Biopolymers 1969, 7, 614.
52. Bovey, F. A.; Hood, F. P. Biopolymers 1967, 5, 325.
53. Jenness, D. D.; Sprecher, C.; Johnson, W. C. Biopolymers 1976, 15, 513.
54. Djerassi, C. Optical Rotatory Dispersion; McGraw-Hill: New York, 1960; p 165.
55. Woody, R. J. Chem. Phys. 1968, 49, 4797.
56. Tinoco, Jr., I.; Halpern, A.; Simpson, W. T. Polyamino Acids, Polypeptides, and Proteins; University of Wisconsin: Madison, WI, 1962.
57. Johnson, Jr., W. C.; Tinoco, Jr., I. J. Am. Chem. Soc. 1972, 94, 4389.
58. Manning, M. C.; Woody, R. W. Biopolymers 1991, 31, 569.
59. Ramachandran, G. N.; Sasisekharan, V. Adv. Protein Chem. 1968, 23, 283. Data from Table 5.