Enthalpies of hydrogen-bonds in α-helical peptides. An ONIOM DFT/AM1 study

Journal of the American Chemical Society

Volumn 127, Issue 42, 2005, Pages 14534-14535

  Wieczorek, Robert ^a,b   Dannenberg, J J ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

^b UNIVERSITY OF WROC AW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ALPHA HELIX; ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ENTHALPY; ENTROPY; HYDROGEN BOND;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, MOLECULAR; PEPTIDES; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY;

EID: 27144463436     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja053839t     Document Type: Article

References (27)

1. Marqusee, S.; Robbins, V. H.; Baldwin, R. L. Proc. Natl. Acad. Sci. U.S.A. 1989, 86, 5286-5290.
2. Lopez, M. M.; Chin, D.-H.; Baldwin, R. L.; Makhatadze, G. I. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 1298-1302.
3. Kennedy, R. J.; Tsang, K.-Y.; Kemp, D. S. J. Am. Chem. Soc. 2002, 124, 934-944.
4. Wieczorek, R.; Dannenberg, J. J. J. Am. Chem. Soc. 2004, 126, 14198-14205.
5. Wieczorek, R.; Dannenberg, J. J. J. Am. Chem. Soc. 2003, 125, 8124-8129.
6. Wu, Y.-D.; Zhao, Y.-L. J. Am. Chem. Soc. 2001, 123, 5313-5319.
7. Ireta, J.; Neugebauer, J.; Seheffler, M.; Rojo, A.; Galvan, M. J. Phys. Chem. B 2003, 107, 1432-1437, 9616.
8. Topol, I. A.; Burt, S. K.; Deretey, E.; Tang, T.-H.; Perczel, A.; Rashin, A.; Csizmadia, I. G. J. Am. Chem. Soc. 2001, 123, 6054-6060.
9. Hanson, P.; Martinez, G.; Millhauser, G.; Formaggio, F.; Crisma, M.; Toniolo, C.; Vita, C. J. Am. Chem. Soc. 1996, 118, 271-272.
10. Wolf, W. M.; Stasiak, M.; Leplawy, M. T.; Bianeo, A.; Formaggio, F.; Crisma, M.; Toniolo, C. J. Am. Chem. Soc. 1998, 120, 11558-11566.
11. Silva, R. A. G. D.; Yasui, S. C.; Kubelka, J.; Formaggio, F.; Crisma, M.; Toniolo, C.; Keiderling, T. A. Biopolymers 2002, 65, 229-243.
12. Karle, I. L. J. Mol. Struct. 1999, 474, 103-112.
13. Jaravine, V. A.; Alexandrescu, A. T.; Grzesiek, S. Protein Sci. 2001, 10, 943-950.
14. Kauzmann, W. Adv. Protein Chem. 1959, 14, 1-63.
15. Baldwin, R. L. J. Biol. Chem. 2003, 278, 17581-588.
16. Shi, Z.; Olson, C. A.; Rose, G. D.; Baldwin, R. L.; Kallenbach, N. R. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 9190-9195.
17. Shi, Z.; Woody, R. W.; Kallenbach, N. R. Adv. Protein Chem. 2002, 62, 163-240.
18. Mezei, M. F., Patrick J.; Srinivasan, Rajgopal; Rose, George D. Proteins: Struct., Funct., Bioinf. 2004, 55, 502-507.
19. Lee, J. C.; Engman, K. C.; Tezcan, F. A.; Gray, H. B.; Winkler, J. R. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 14778-14782.
20. Pletneva, E. V.; Gray, H. B.; Winkler, J. R. J. Mol. Biol. 2004, 345, 855-867.
21. Frisch, M. J. et al. GAUSSIAN 03, revision C01; Gaussian, Inc.: Pittsburgh. PA, 2003.
22. Dapprich, S.; Komiromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. THEOCHEM 1999, 1166-1280.
23. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902-3909.
24. Jansen, H. B.; Ros, P. Chem. Phys. Lett. 1969, 3, 140-143.
25. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
26. Simon, S.; Duran, M.; Dannenberg, J. J. J. Chem. Phys. 1996, 105, 11024-11031.
27. Kobko, N.; Dannenberg, J. J. J. Phys. Chem. A 2003, 107, 10389-10395.