Accurate ab initio quantum chemical determination of the relative energetics of peptide conformations and assessment of empirical force fields

Journal of the American Chemical Society

Volumn 119, Issue 25, 1997, Pages 5908-5920

  Beachy, Michael D ^a   Chasman, David ^a   Murphy, Robert B ^b   Halgren, Thomas A ^c   Friesner, Richard A ^a  

^a Columbia University ^*  (United States)

^b SCHRÖDINGER INC   (United States)

^c MERCK RESEARCH LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

TETRAPEPTIDE;

ACCURACY; ARTICLE; CHEMICAL STRUCTURE; GEOMETRY; HYDROGEN BOND; MATHEMATICAL COMPUTING; PEPTIDE ANALYSIS; PROTEIN CONFORMATION; QUALITATIVE DIAGNOSIS; RELIABILITY; STRUCTURE ANALYSIS;

EID: 0030745939     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja962310g     Document Type: Article

References (20)

1. Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230-252.
2. McDonald, D. Q.; Still, W. C. Tetrahedron Lett. 1992, 33, 7743.
3. Jorgensen, W. L.; Tirado-Rives, J. J. Am. Chem. Soc. 1988, 110, 1657-1666.
4. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, J.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
5. Mackerell, A. D., Jr.; Wiórkiewicz-Kuczera, J.; Karplus, M. J. Am. Chem. Soc. 1995, 117, 11946-11975.
6. Momany, F. M.; Rone, R. J. J. Comput. Chem. 1992, 13, 888-900.
7. Halgren, T. A. J. Comput. Chem. 1996, 17, 490-519.
8. Halgren, T. A. J. Comput. Chem. 1996, 17, 520-552.
9. Halgren, T. A. J. Comput. Chem. 1996, 17, 553-586.
10. Halgren, T. A.; Nachbar, R. B. J. Comput. Chem. 1996, 17, 587-615.
11. Halgren, T. A. J. Comput. Chem. 1996, 17, 616-641.
12. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
13. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8566.
14. Lii, J.-H.; Allinger, N. L. J. Am. Chem. Soc. 1989, 111, 8576.
15. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440-467.
16. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
17. Dickerson, R. E. In The Proteins; Neurath, H., Ed.; Academic Press: New York, 1964; Vol. 2.
18. The optimized force-field angles typically differed by less than 0.10° from these nominal values.
19. Greeley, B. H.; Russo, T. V.; Mainz, D. T.; Friesner, R. A.; Langlois, J.-M.; Goddard, W. A., III; Donnelly, R. E., Jr.; Ringnalda, M. N. J. Chem. Phys. 1994, 101, 4028.
20. Won, Y.; Lee, J.-G.; Ringnalda, M. N.; Friesner, R. A. J. Chem. Phys. 191, 94, 8152.