Correlation energy, thermal energy, and entropy effects in stabilizing different secondary structures of peptides

Journal of Physical Chemistry A

Volumn 101, Issue 45, 1997, Pages 8571-8574

  Möhle, Kerstin ^a   Gussmann, Martin ^a   Rost, Andreas ^a   Cimiraglia, Renzo ^b   Hofmann, Hans Jörg ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b UNIVERSITY OF FERRARA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; CONFORMATIONS; ENTHALPY; ENTROPY; GIBBS FREE ENERGY; HYDROGEN BONDS; MOLECULAR STRUCTURE; PROTEINS; QUANTUM THEORY;

HARTREE FOCK METHOD;

POLYPEPTIDES;

EID: 0031556704     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972192z     Document Type: Article

References (25)

1. (a) Schäfer, L.; Van Alsenoy, C.; Scarsdale, J. N. J. Chem. Phys. 1982, 76, 1439-1444.
2. (b) Schäfer, L.; Klimkowski, V. J.; Momany, F. A.; Chuman, H.; Van Alsenoy, C. Biopolymers 1984, 23, 2335-2347.
3. (c) Scarsdale, J. N.; Van Alsenoy, C.; Klimkowski, V. J.; Schäfer, L.; Momany, F. A. J. Am. Chem. Soc. 1983, 105, 3438-3445.
4. (d) Klimkowski, V. J.; Schäfer, L.; Momany, F. A.; Van Alsenoy, C. J. Mol. Struct. (THEOCHEM) 1985, 124, 143-153.
5. (e) Head-Gordon, T.; Head-Gordon, M.; Frisch, M. J.; Brooks C. L., III; Pople, J. A. J. Am. Chem. Soc. 1991, 113, 5989-5997.
6. (f) Böhm, H.-J.; Brode, S. J. Am. Chem. Soc. 1991, 113, 7129-7135.
7. (g) Gould, I. R.; Kollman, P. A. J. Phys. Chem. 1992, 96, 9255-9258.
8. (h) Frey, R. F.; Coffin, J.; Newton, S. Q.; Ramek, M.; Cheng, V. K. W.; Momany, F. A.; Schäfer, L. J. Am. Chem. Soc. 1992, 114, 5369-5377.
9. (i) Rommel-Möhle, K.; Hofmann, H.-J. J. Mol. Struct. (THEOCHEM) 1993, 285, 211-219.
10. (j) Gould, I. R.; Cornell, W. D.; Hillier, I. H. J. Am. Chem. Soc. 1994, 116, 9250-9256.
11. (k) Endredi, G.; Perczel, A.; Farkas, O.; McAllister, M. A.; Csonka, G. I.; Ladik, J.; Csizmadia, I. G. J. Mol. Struct. (THEOCHEM) 1997, 391, 15-26.
12. (l) Brooks, C. L., III; Case, D. A. Chem. Rev. (Washington, DC) 1993, 93, 2487-2502.
13. (a) Perczel, A.; McAllister, M. A.; Csaszar, P.; Csizmadia, I. G. J. Am. Chem. Soc. 1993, 115, 4849-4858.
14. (b) Böhm, H.-J. J. Am. Chem. Soc. 1993, 115, 6152-6158.
15. (c) Schäfer, L.; Newton, S. Q.; Cao, M.; Peeters, A.; Van Alsenoy, C.; Wolinski, K.; Momany, F. A. J. Am. Chem. Soc. 1993, 115, 272-280.
16. (d) Möhle, K.; Gussmann, M.; Hofmann, H.-J. J. Comput. Chem. 1997, 18, 1415-1430.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challcombe, V.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision DA); Gaussian, Inc.: Pittsburgh, PA, 1996.
18. Pople, J. A.; Scott, A. P.; Wong, M. W.; Radom, L. Isr. J. Chem. 1993, 33, 345-350.
19. (a) Koch, W.; Liu, B.; DeFrees, D. J. J. Am. Chem. Soc. 1989, 111, 1527-1528.
20. (b) Raghavachari, K.; Haddon, R. C.; Schleyer, P. v. R.; Schaefer, H. F., III J. Am. Chem. Soc. 1983, 105, 5915-5917.
21. (c) Yoshimine, M.; McLean, A. D.; Liu, B.; DeFrees, D. J.; Binkley, J. S. J. Am. Chem. Soc. 1983, 105, 6185-6186.
22. Cimiraglia, R.; Hofmann, H.-J. J. Am. Chem. Soc. 1991, 113, 6449-6451.
23. (a) Venkatachalam, C. M. Biopolymers 1968, 6, 1425-1436.
24. (b) Richardson, J. Adv. Protein Chem. 1981, 34, 167-339.
25. (c) Chou, P. Y.; Fasman, G. D. J. Mol. Biol. 1977, 115, 135-175.