Experimental and theoretical charge density of DL-alanyl-methionine

Acta Crystallographica Section B: Structural Science

Volumn 57, Issue 4, 2001, Pages 567-578

  Guillot, Régis ^a   Muzet, Nicolas ^a   Dahaoui, Slimane ^a   Lecomte, Claude ^a   Jelsch, Christian ^a  

^a Nancy University CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DIPEPTIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRICITY; HYDROGEN BOND; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DIPEPTIDES; ELECTROSTATICS; HYDROGEN BONDING; MODELS, CHEMICAL;

EID: 0035432021     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768101007212     Document Type: Article

References (60)

1. Abramov, Yu. A. (1997). Acta Cryst. A53, 264-272.
2. Allen, F. (1986). Acta Cryst. B42, 515-522.
3. Artacho, E., Sanchez-Portal, D., Ordejon, P., Garcia, E. & Soler, J. M. (1999). Phys. Status Solidus B, 215, 809-817.
4. Aubry, A., Del Luca, V., Pantano, M., Formaggio, F., Crisma, M., Toniolo, C. & Kamphuis, J. (1994). Lett. Pept. Sci. 1, 157-162.
5. Bader, R. F. W. (1990). Atoms in Molecules: A Quantum Theory, The International Series of Monographs of Chemistry, edited by J. Halpen and M. L. H. Green. Oxford: Claredon Press.
6. Bayly, C. I., Cieplack, P., Cornell, W. D. & Kollman, P. A. (1993). J. Phys. Chem. 97, 10269-10280.
7. Benabicha, F., Pichon-Pesme, V., Jelsch, C., Lecomte, C. & Khmou, A. (2000). Acta Cryst. B56, 155-165.
8. Blessing, R. H. (1997). J. Appl. Cryst. 30, 421-426.
9. Burnett, M. N. & Johnson, C. K. (1996). ORTEPIII. Report ORNL-6895. Oak Ridge National Laboratory, Tennessee, USA.
10. Clementi, E. & Raimondi, D. L. (1963). J. Chem. Phys. 41, 2686-2689.
11. Coppens, P., Abramov, Y., Carducci, M., Korjov, B., Novozhilova, I., Alhambra, C. & Pressprich, M. R. (1999). J. Am. Chem. Soc. 121, 2585-2593.
12. Coppens, P., Guru Row, T. N., Leung, P., Stevens, E. D., Becker, P. J. & Yang, Y. W. (1979). Acta Cryst. A35, 63-72.
13. Cosier, J. & Glazier, A. M. (1986). J. Appl. Chem. 19, 105-107.
14. Cromer, D. T. (1974). International Tables for X-ray Crystallography, edited by J. A. Ibers and W. E. Hamilton, pp. 148-151. Birmingham: Kynoch Press.
15. Cruickshank, D. W. J. (1949). Acta Cryst. 2, 65-82.
16. Dahaoui, S., Jelsch, C., Howard, J. A. K. & Lecomte, C. (1999). Acta Cryst. B55, 226-230.
17. Dahaoui, S., Pichon-Pesme, V., Howard, J. A. K. & Lecomte, C. (1999). J. Phys. Chem. A, 103, 6240-6250.
18. Engelmann, D. M., Steitz, T. A. & Goldmann, A. (1986). Ann. Rev. Biophys. Chem. 15, 330-353.
19. Engh, R. A. & Huber, R. (1991). Acta Cryst. A47, 392-400.
20. Espinosa, E., Lecomte, C. & Molins, E. (1999). Chem. Phys. Lett. 300, 745-748.
21. Espinosa, E., Lecomte, C., Molins, E., Veintemillas, S., Cousson, A. & Paulus, W. (1996). Acta Cryst. B52, 519-534.
22. Espinosa, E., Molins, E. & Lecomte, C. (1997). Phys. Rev. B, 56, 1820-1833.
23. Espinosa, E., Molins, E. & Lecomte, C. (1998). Chem. Phys. Lett. 285, 170-173.
24. Espinosa, E., Souhassou, M., Lachekar, H. & Lecomte, C. (1999). Acta Cryst. B55, 563-572.
25. Fernandez-Serra, M. V., Junquera, J., Jelsch, C., Lecomte, C. & Artacho, E. (2000). Solid State Commun. 116, 395-400.
26. Flaig, R., Koritsansky, D., Zobel, D. & Luger, P. (1998). J. Am. Chem. Soc. 120, 2227-2238.
27. Hansen, N. K. & Coppens, P. (1978). Acta Cryst. A34, 909-921.
28. Housset, D., Pichon-Pesme, V., Jelsch, C., Benabicha, F., Maierhofer, A., David, S., Fontecilla-Camps, J. C. & Lecomte, C. (2000). Acta Cryst. D56, 151-160.
29. Jelsch, C., Pichon-Pesme, V., Lecomte, C. & Aubry, A. (1998). Acta Cryst. D54, 1306-1318.
30. Jelsch, C., Teeter, M. M., Lamzin, V., Pichon-Pesme, V., Blessing, R. H. & Lecomte, C. (2000). Proc. Natl. Acad. Sci. USA, 97, 3171-3176.
31. Kleinman, L. & Bylande, D. M. (1982). Phys. Rev. Lett. 48, 1425-1428.
32. Kohn, W. & Sham, J. (1965). Phys. Rev. 140, 1133-1138.
33. Lecomte, C. (1995). Advances in Molecular Structure Research, edited by I. Hargittai and M. Hargittai, Vol. 1, pp. 261-302. Greenwich, CT, USA: JAI Press Inc.
34. Mallinson, P. R., Koritsanszky, T., Elkaim, E., Li, N. & Coppens, P. (1988). Acta Cryst. A44, 336-342.
35. McCormack, K. L., Mallinson, P. R., Webster, B. C. & Yufit, D. S. (1996). J. Chem. Soc. Faraday Trans. 92, 1709-1716.
36. Mulliken, R. S. (1955). J. Chem. Phys. 23, 1833-1846.
37. Nonius (1998). Collect. Nonius BV, Delft, The Netherlands.
38. Ordejon, P., Artacho, E. & Soler, J. M. (1996). Phys. Rev. B, 53, 10441-10444.
39. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, part A, edited by C. W. Carter and R. M. Sweet, pp. 307-326. New York: Academic Press.
40. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
41. Pichon-Pesme, V., Lachekar, H., Souhassou, M. & Lecomte, C. (2000). Acta Cryst. B56, 728-737.
42. Pichon-Pesme, V. & Lecomte, C. (1998). Acta Cryst. B54, 485-493.
43. Pichon-Pesme, V., Lecomte, C. & Lachekar, H. (1995). J. Phys. Chem. 99, 6242-6250.
44. Pillet, S., Souhassou, M., Pontillon, Y., Caneschi, A., Gatteschi, D. & Lecomte C. (2001). New J. Chem. 1, 131-143.
45. Popelier, P. L. A. & Bader, R. F. (1994). J. Phys. Chem. 98, 4473-4481.
46. Rees, B. (1976). Acta Cryst. A32, 483-488.
47. Sanchez-Portal, D., Artacho, E. & Soler, J. M. (1996). J. Phys. Condens. Matter. 8, 3859-3880.
48. Sanchez-Portal, D., Ordejon, P., Artacho, E. & Soler, J. M. (1997). Int. J. Quant. Chem. 65, 453-461.
49. Sankey, O. F. & Niklewski, D. J. (1989). Phys. Rev. B. 40, 3979-3995.
50. Sheldrick, G. M. (1990). Acta Cryst. A46, 467-473.
51. Sheldrick, G. M. (1997). SHELXL97. University of Göttingen. Germany.
52. Souhassou, M. & Blessing, R. H. (1999). J. Appl. Cryst. 32, 210-217.
53. Souhassou, M., Lecomte, C., Blessing, R. H., Aubry, A., Rohmer, M. M., Wiest, R. & Bénard, M. (1991). Acta Cryst. B47, 253-266.
54. Souhassou, M., Lecomte, C., Ghermani, N.-E., Rohmer, M.-M., Wiest, R., Bénard, M. & Blessing, R. H. (1992). J. Am. Chem. Soc. 114, 2371-2382.
55. Stenkamp, R. E. & Jensen, L. H. (1974). Acta Cryst. B30, 1541-1545.
56. Stewart, R. F., Davidson, E. R. & Simpson, W. T. (1965). J. Chem. Phys. 43, 175-187.
57. Szabó, D., Kapovits, I., Argay, Gy., Czugler, M., Kalman, A. & Koritsanszky, T. (1997). J. Chem. Soc. Perkin. Trans. 2, pp. 1045-1053.
58. Troullier, N. & Martins, J. L. (1991). Phys. Rev. B. 43, 1993-2006.
59. Volkov, A., Abramov, Y., Coppens, P. & Gatti, C. (2000). Acta Cryst. A56, 332-339.
60. Wiest, R., Pichon-Pesme, V., Bénard, M. & Lecomte, C. (1994). J. Phys. Chem. 98, 1351-1362.