Empirical modeling of the peptide amide I band IR intensity in water solution

Journal of Chemical Physics

Volumn 119, Issue 21, 2003, Pages 11253-11262

  Bouř, Petr ^a   Keiderling, Timothy A ^b  

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

^b UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; BAND STRUCTURE; COMPUTER SIMULATION; INFRARED RADIATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PERTURBATION TECHNIQUES; SOLUTIONS; VACUUM APPLICATIONS; WATER;

EMPIRICAL MODELING; METHYL ACETAMIDE; PEPTIDE AMIDE; STRETCHING VIBRATION; VACUUM FORCE FIELDS; VIBRATIONAL ABSORPTION SPECTRAL INTENSITIES;

ORGANIC COMPOUNDS;

EID: 84961981133     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1622384     Document Type: Article

References (39)

1. M. W. Wong, M. J. Frisch, and K. B. Wiberg, J. Am. Chem. Soc. 113, 4776 (1991).
2. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
3. M. Cossi, G. Scalmani, N. Rega, and V. Barone, J. Chem. Phys. 117, 43 (2002).
4. P. Bouř, Chem. Phys. Lett. 365, 82 (2002).
5. K. Kato, T. Matsui, and S. Tanaka, Appl. Spectrosc. 41, 861 (1987).
6. P. Pančoška, J. Kubelka, and T. A. Keiderling, Appl. Spectrosc. 53, 655 (1999).
7. M. Knapp-Mohammady, K. J. Jalkanen, F. Nardi, R. C. Wade, and S. Suhai, Chem. Phys. 63, 240 (1999).
8. R. Ludwig, O. Reis, R. Winter, F. Weinhold, and T. C. Farrar, J. Phys. Chem. B 102, 9312 (1998).
9. K. J. Jalkanen KJ, R. M. Nieminen, M. Knapp-Mohammady, and S. Suhai S, Int. J. Quantum Chem. 92, 239 (2003).
10. T. Keiderling, in Practical Fourier Transform Infrared Spectroscopy, edited by J. R. Ferraro and K. Krishnan (Academic, San Diego, 1990), pp. 203-284.
11. K. J. Jalkanen, R. M. Nieminen, K. Frimand, J. Bohr, H. Bohr, R. C. Wade, E. Tajkhorshid, and S. Suhai, Chem. Phys. 265, 125 (2001).
12. P. Bouř, J. Kapitán, and V. Baumruk, J. Phys. Chem. A 105, 6362 (2001).
13. S. Ham and M. Cho, J. Chem. Phys. 118, 6915 (2003).
14. S. Ham, J. H. Kim, H. Kochan, and M. Cho, J. Chem. Phys. 118, 3491 (2003).
15. X. G. Chen, R. S. Stenner, S. A. Asher, N. G. Mirkin, and S. Krimm, J. Phys. Chem. 99, 3074 (1995).
16. S. Iuchi, A. Morita, and S. Kato, J. Phys. Chem. B 106, 3466 (2002).
17. J. Kubelka and T. A. Keiderling, J. Phys. Chem. A 105, 10922 (2001).
18. T. A. Keiderling and Q. Xu, Adv. Protein Chem. 62, 155 (2002).
19. B. Imperiali, S. L. Fisher, R. A. Moats, and T. J. Prins, J. Am. Chem. Soc. 114, 3182 (1992).
20. R. V. Pappu, R. K. Hart, and J. W. Ponder, J. Phys. Chem. B 102, 9725 (1998).
21. 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, and P.A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
22. Program can be downloaded at http://hanicka.uochb.cas.cz/~bour/mcm95.zip
23. M. J. Frisch, G. W. Trucks, H. B. Schelegel, et al., GAUSSIAN 03, Revision A.1, (Gaussian, Inc., Pittsburg, PA, 2003).
24. A. Becke, Phys. Rev. A 38, 3098 (1988).
25. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
26. P. Bouř and T. A. Keiderling, J. Chem. Phys. 117, 4126 (2002).
27. M. Cho, J. Chem. Phys. 118, 3480 (2003).
28. S. Aravinda, N. Shamala, R. Rajkishore, H. N. Gopi, and P. Balaram, Angew. Chem., Int. Ed. Engl. 41, 3863 (2002).
29. V. Setnička, R. P. Hammer, T. A. Keiderling (unpublished).
30. J. Hilario, J. Kubelka, T. A. Keiderling, J. Am. Chem. Soc. 125, 7562 (2003).
31. M. Cossi, V. Barone, B. Mennucci, and J. Tomasi, Chem. Phys. Lett. 286, 253 (1998).
32. L. Onsager, J. Am. Soc. 58, 1486 (1936).
33. A. Klamt and G. Schürman, J. Chem. Soc., Perkin Trans. 2 2, 799 (1993).
34. R. Gammi, C. Capelli, S. Corni, and J. Tomasi, J. Phys. Chem. A 104, 9874 (2000).
35. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
36. J. Kubelka, Ph.D thesis (University of Illinois at Chicago, 2002).
37. V. Baumruk, P. Pančoška, T. A. Keiderling, J. Mol. Biol. 259, 774 (1996).
38. V. P. Gupta, T. A. Keiderling, Biopolymers 32, 239 (1992).
39. T. M. Watson and J. D. Hirst, J. Phys. Chem. A 107, 6843 (2003).