Theoretical Studies of the Structure and Molecular Dynamics of a Peptide Crystal

Biochemistry

Volumn 27, Issue 14, 1988, Pages 5246-5257

  Kitson, David H ^a   Hagler, Arnold T ^a  

^a AGOURON PHARMACEUTICALS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PEPTIDE; PHENYLALANINE;

ARTICLE; CHEMICAL STRUCTURE; CRYSTALLIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN CONFORMATION; SPECTROPHOTOMETRY;

CRYSTALLIZATION; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; PEPTIDES; PHENYLALANINE; PROTEIN CONFORMATION; SPECTROPHOTOMETRY; SUPPORT, NON-U.S. GOV'T; SUPPORT, U.S. GOV'T, NON-P.H.S.; SUPPORT, U.S. GOV'T, P.H.S.;

EID: 0024285003     PISSN: 00062960     EISSN: 15204995     Source Type: Journal    
DOI: 10.1021/bi00414a045     Document Type: Article

References (55)

1. Andersen, H. C. (1980) J. Chem. Phys. 72, 2384–2393.
2. Aqvist, J., van Gunsteren, W. F., Leijonmarck, M., & Tapia, O. (1985) J. Mol. Biol. 183, 461–477.
3. Aqvist, J., Sandblom, P., Jones, T. A., Newcomer, M. E., van Gunsteren, W. F., & Tapia, O. (1986) J. Mol. Biol. 192, 593–604.
4. Berendsen, H. J. C., Postma, J. P. M., van Gunsteren, W. F., & Hermans, J. (1981) Jerusalem Symp. Quantum Chem. Biochem. 14, 331–342
5. Berendsen, H. J. C., van Gunsteren, W. F., Zwinderman, H. R. J., & Geurtsen, R. G. (1986) Ann. N. Y. Acad. Sci. 482, 269–286.
6. Berens, P. H., Mackay, D. H. J., White, G. M., & Wilson, K. R. (1983) J. Chem. Phys. 79, 2375–2389.
7. Brown, J. N., & Teller, R. G. (1976) J. Am. Chem. Soc. 98, 7565–7569.
8. Dauber, P., & Hagler, A. T. (1980) Acc. Chem. Res. 13, 105–112.
9. Deslauriers, R., & Smith, I. C. P. (1980) Biol. Magn. Reson. 2, 243–344.
10. Duax, W. L., Hauptman, H., Weeks, C. M., & Norton, D. A. (1972) Science (Washington, D. C.) 176, 911–914.
11. du Vigneaud, V. (1956) Harvey Led. 50, 1.
12. Fletcher, R., & Reeves, C. M. (1964) Comput. J. 7, 149–154.
13. Hagler, A. T. (1985) in The Peptides, Analysis, Synthesis, Biology (Udenfriend, S., & Meienhofer, J., Eds.) Vol. 7, pp 213–299, Academic, Orlando, FL.
14. Hagler, A. T., & Lifson, S. (1974a) J. Am. Chem. Soc. 96, 5327–5335.
15. Hagler, A. T., & Lifson, S. (1974b) Acta Crystallogr., Sect. B:Struct. Crystallogr. Cryst. Chem. B30, 1336–1341.
16. Hagler, A. T., & Moult, J. (1978) Nature (London) 272, 222–226.
17. Hagler, A. T., Huler, E., & Lifson, S. (1974) J. Am. Chem. Soc. 96, 5319–5327.
18. Hagler, A. T., Dauber, P., & Lifson, S. (1979a) J. Am. Chem. Soc. 101, 5131–5141.
19. Hagler, A. T., Lifson, S., & Dauber, P. (1979b) J. Am. Chem. Soc. 101, 5122–5130.
20. Hagler.,A. T., Moult, J., & Osguthorpe, D. J. (1980) Biopolymers 19, 395–418.
21. Hagler, A. T., Osguthorpe, D. J., Dauber-Osguthorpe, P., & Hempel, J. C. (1985) Science (Washington D. C.) 227, 1309–1315.
22. Hall, D., & Pavitt, N. (1984) J. Comput. Chem. 5, 441–450.
23. Haneef, I., Glover, I. D., Tickle, I. J., Moss, D. S., Pitts, J. E., Wood, S. P., Blundell, T. L., Hermans, J., & van Gunsteren, W. F. (1985) in Molecular Dynamics and Protein Structure (Hermans, J., Ed.) pp 85–91, University of North Carolina, Chapel Hill, NC.
24. Ichiye, T., & Karplus M. (1983) Biochemistry 22, 2884–2893.
25. Johnson, C. K. (1965) ORNL-3794, Oak Ridge National Laboratory, Oak Ridge, TN.
26. Karle, I. L. (1981) in The Peptides, Analysis, Synthesis, Biology (Gross, E., & Meienhofer, J., Eds.) Vol. 4, pp 1–54, Academic, New York.
27. Karle, I. L., Karle, J., Wieland, T., Burgermeister, W., Faulstich, H., & Witkop, B. (1973) Proc. Natl. Acad. Sci. U. S. A. 70, 1836–1840.
28. Karplus, M., & McCammon, J. A. (1981) CRC Crit. Rev. Biochem. 9, 293–349.
29. Kessler, H. (1982) Angew. Chem., Int. Ed. Engl. 21, 512–523.
30. Kopple, K. D., Schamper, T. J., & Go, A. (1974) J. Am. Chem. Soc. 96, 2597–2605.
31. Kossiakoff, A. A., & Shteyn, S. (1984) Nature (London) 311, 582–583.
32. Kuriyan, J., Petsko, G. A., Levy, R. M., & Karplus, M. (1986) J. Mol. Biol. 190, 227–254.
33. Levitt, M. (1983) J. Mol. Biol. 168, 595–620.
34. Lifson, S., Hagler, A. T., & Dauber, P. (1979) J. Am. Chem. Soc. 101, 5111–5121.
35. Liquori, A. M., de Santis, P., Kovacs, A. L., & Mazzarella, L. (1966) Nature (London) 211, 1039–1041.
36. Madison, V. S. (1974) in Peptides, Polypeptides and Proteins (Blout, E. R., Bovey, F. A., Goodman, M., & Lotan, N., Eds.) pp 89–98, Wiley, New York.
37. McCammon, J. A., Gelin, B. R., & Karplus, M. (1977) Nature (London) 267, 585–590.
38. Mezei, M., Beveridge, D. L., Berman, H. M., Goodfellow, J. M., Finney, J. L., & Neidle, S. (1983) J. Biomol. Struct. Dyn. 1, 287–297.
39. Momany, F. A., Corruthers, L. M., McGuire, R. F., & Scheraga, H. A. (1974) J. Phys. Chem. 78, 1595–1620.
40. Northrup, S. H., Pear, M. R., McCammon, J. A., & Karplus, M. (1980) Nature (London) 286, 304–305.
41. Nose, S., & Klein, M. L. (1983) Mol. Phys. 50, 1055–1076.
42. Post, C. B., Brooks, B. R., Karplus, M., Dobson, C. M., Artymiuk, P. J., Cheetham, J. C., & Phillips, D. C. (1986) J. Mol. Biol. 190, 455–479.
43. Ramachandran, G. N., Chandrasekaran, R., & Kopple, K. D. (1971) Biopolymers 10, 2113–2131.
44. Rose, G. D., Gierasch, L. M., & Smith, J. A. (1985) Adv. Protein Chem. 37, 1–109.
45. Snyder, J. P. (1984) J. Am. Chem. Soc. 106, 2393–2400.
46. Stillinger, F. H. (1984) J. Phys. Chem. 88, 6494–6499.
47. Stillinger, F. H., & Weber, T. A. (1982) Phys. Rev. A 25, 978–989.
48. Stillinger, F. H., & Weber, T. A. (1983) Phys. Rev. A 28, 2408–2416.
49. Stillinger, F. H., & Weber, T. A. (1984) J. Chem. Phys. 80, 4434–4437.
50. Struthers, R. S., Rivier, J., & Hagler, A. T. (1985) Ann. N. Y. Acad. Sci. 439, 81–96.
51. van Gunsteren, W. F., Berendsen, H. J. C., Hermans, J., Hol. W. G. J., & Postma, J. P. M. (1983) Proc. Natl. Acad. Sci. U. S. A. 80, 4315–4319.
52. Verlet, L. (1967) Phys. Rev. 159, 98–103.
53. Weber, T. A., & Stillinger, F. H. (1984) J. Chem. Phys. 80, 2742–2746.
54. Williams, D. E. (1965) J. Chem. Phys. 43, 4424–4426.
55. Wittebort, R. J., Rothgeb, T. M., Szabo, A., & Gurd, F. R. N. (1979) Proc. Natl. Acad. Sci. U. S. A. 76, 1059–1063.