A conformational study of the vicinally branched trisaccharide β-D- Glcp-(1 → 2)[β-d-glcp-(1 → 3)]α-D-Manp-OMe by nuclear overhauser effect spectroscopy (NOESY) and transverse rotating-frame overhauser effect spectroscopy (TROESY) experiments: Comparison to Monte Carlo and langevin dynamics simulations

Biopolymers

Volumn 50, Issue 4, 1999, Pages 391-399

  Kjellberg, Alexandra ^a   Widmalm, Göran ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Carbohydrate; Force field; Nmr; Simulation; Transverse rotating frame Overhauser effect spectroscopy; Trisaccharide

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; CONFORMATIONS; MAGNETIC RELAXATION; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLIGOMERS; SOLVENTS;

NUCLEAR OVERHAUSER EFFECT SPECTROSCOPY (NOESY); OLIGOSACCHARIDES; TRANSVERSE ROTATING FRAME OVERHAUSER EFFECT SPECTROSCOPY (TROESY); TRISACCHARIDE;

POLYSACCHARIDES;

CARBON; DIMETHYL SULFOXIDE; GLUCOSE; MANNOSE; OLIGOSACCHARIDE; PROTON; SOLVENT; TRISACCHARIDE; WATER;

ARTICLE; CALCULATION; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CONTROLLED STUDY; EXPERIMENT; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEAR OVERHAUSER EFFECT; SIMULATION; THEORY;

CARBOHYDRATE CONFORMATION; CARBOHYDRATE SEQUENCE; COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR SEQUENCE DATA; MONTE CARLO METHOD; ROTATION; TRISACCHARIDES;

EID: 0033527320     PISSN: 00063525     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0282(19991005)50:4<391::AID-BIP5>3.0.CO;2-S     Document Type: Article

References (56)

1. Dwek, R. A. Chem Rev 1996, 96, 683-720.
2. Bovin, N. V. in Glycosciences; Gabius, H.-J., Gabius, S., Eds.; Chapman & Hall, Weinheim, 1997; pp 277-289.
3. Wu, P.; Rice, K. G.; Brand, L.; Lee, Y. C. Proc Natl Acad Sci USA 1991, 88, 9355-9359.
4. Kozár, T.; Nifant'ev, N. E.; Grosskurth, H.; Dabrowski, U.; Dabrowski, J. Biopolymers 1998, 46, 417-432.
5. Stephens, E. S. Biopolymers 1994, 34, 1403-1407.
6. Rice, K. G.; Wu, P.; Brand, L.; Lee, Y. C. Biochemistry 1993, 32, 7264-7270.
7. Neuhaus, D.; Williamson, M. The Nuclear Overhauser Effect in Structural and Conformational analysis; VCH Publishers: New York, 1989.
8. Tvaroska, I.; Taravel, F. R. Adv Carbohydr Chem Biochem 1995,51, 15-61.
9. Lemieux, R. U.; Bock, K. Jpn J Antibiot 1979, 32, S163-S177.
10. Poppe, L.; van Halbeek, H. Nature Struct Biol 1994, 1, 215-216.
11. Lipari, G.; Szabo, A. J Am Chem Soc 1982, 104, 4546-4559, and 4559-4570.
12. Rundlöf, T.; Landersjö, C.; Lycknert, K.; Maliniak, A.; Widmalm, G. Magn Reson Chem 1998, 36, 773-776.
13. Kiddle, G. R.; Homans, S. W. FEBS Lett 1998, 436, 128-130.
14. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J Chem Phys 1953, 21, 1087-1092.
15. Peters, T.; Meyer, B.; Stuike-Prill, R.; Somorjai, R.; Brisson, J.-R. Carbohydr Res 1993, 238, 49-73.
16. Ader, B. J.; Wainwright, T. E. J Chem Phys 1959, 31, 459-466.
17. Haile, J. M. Molecular Dynamics Simulation; Elementary methods, John Wiley, New York, 1992.
18. Leach, A. R. Molecular Modelling Principles and Applications; Addison Wesley Longman, Singapore, 1996.
19. Chandrasekhar, S. Rev Mod Phys 1943, 15, 1-89.
20. Pastor, R. W. In The Molecular Dynamics of Liquid Crystals; Luckhurst, G. R., Veracini, C. A., Eds.; Kluwer Academic Publishers: Dordrecht, 1994; pp 85-138.
21. Woods, R. J. Rev Comp Chem 1996, 9, 129-165.
22. Thøgersen, H.; Lemieux, R. U.; Bock, K.; Meyer, B. Can J Chem 1982, 60, 44-57
23. Ha, S. N.; Giammona, A.; Field, M.; Brady, J. W. Carbohydr Res 1988, 180, 207-221.
24. Homans, S. W. Biochemistry 1990, 29, 9110-9118.
25. Glennon, T. M.; Zheng, Y.-A.; Le Grand, S. M.; Shutzberg, B. A.; Merz, K. M., Jr. J Comp Chem 1994, 15, 1019-1040.
26. Woods, R. J.; Dwek, R. A.; Edge, C. J.; Fraser-Reid, B. J Phys Chem 1995, 99, 3832-3846.
27. Kouwijzer, M. L. C. E.; Grootenhuis, P. D. J. J Phys Chem 1995, 99, 13426-13436.
28. Ott, K.-H.; Meyer, B. J Comp Chem 1996, 17, 1068-1084.
29. Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450-468.
30. Senderowitz, H.; Parish, C.; Still, W. C. J Am Chem Soc 1996, 118, 2078-2086, and 8985.
31. Damm, W.; Frontera, A.; Tirado-Rives, J.; Jorgensen, W. L. J Comp Chem 1997, 18, 1955-1970.
32. Overhauser, A. W. Phys Rev 1955, 92, 411-415.
33. Brothner-by, A. A.; Stephens, R. L.; Lee, J.-M.; Warren, C. D.; Jeanloz, R. W. J Am Chem Soc 1984, 106, 811-813.
34. Hwang, T-L.; Shaka, A. J. J Am Chem Soc 1992, 114, 3157-3159.
35. Hwang, T.-L.; Kadkhodaei, M.; Mohebbi, A.; Shaka, A. J. Magn Reson Chem 1992, 30, S24-S34.
36. Hwang, T.-L.; Shaka, A. J. J Magn Reson B 1993, 102, 155-165.
37. Keepers, J. W.; James, T. L. J Magn Reson 1984, 57, 404-426.
38. Thomas, P. D.; Basus, V. J.; James, T. L. Proc Natl Acad Sci USA 1991, 88, 1237-1241.
39. Lommerse, J. P. M.; Kroon-Batenburg, L. M. J.; Kroon, J.; Kamerling, J. P.; Vliegenthart, J. F. G. J Biomol NMR 1995, 5, 79-84.
40. Davis, D. G. J Am Chem Soc 1987, 109, 2471-2472.
41. Poveda, A.; Asensio, J. L.; Martín-Pastor, M.; Jiménez-Barbero, J. Carbohydr Res 1997, 300, 3-10.
42. Jansson, P.-E.; Kjellberg, A.; Rundlöf, T.; Widmalm, G. J Chem Soc Perkin Trans 2 1996, 33-37.
43. Rundlöf, T.; Kjellberg, A.; Damberg, C.; Nishida, T.; Widmalm, G. Magn Reson Chem 1998, 36, 839-847.
44. Stott, K.; Stonehouse, J.; Keeler, J.; Hwang, T.-S.; Shaka, A. J. J Am Chem Soc 1995, 117, 4199-4200.
45. Stott, K.; Keeler, J.; Van, Q. N.; Shaka, A. J. J Magn Reson 1997, 125, 302-324.
46. Bodenhausen, G.; Freeman, R.; Turner, D. L. J Magn Reson 1977, 27, 511-514.
47. Kupce, É.; Boyd, J.; Campbell, I. D. J Magn Reson B 1995, 106, 300-303.
48. Baum, J.; Tycko, R.; Pines, A. Phys Rev A 1985, 32, 3435-3447.
49. Stuike-Prill, R.; Meyer, B. Eur J Biochem 1990, 194, 903-919.
50. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comp Chem 1983, 4, 187-217.
51. Kjellberg, A.; Rundlöf, T.; Kowalewski, J.; Widmalm, G. J Phys Chem B 1998, 102, 1013-1020.
52. Widmalm, G.; Byrd, R. A.; Egan, W. Carbohydr Res 1992, 229, 195-211.
53. Hardy, B. J.; Egan, W.; Widmalm, G. Int J Biol Macromol 1995, 17, 149-160.
54. Tropp, J. J Chem Phys 1980, 72, 6035-6043.
55. Mäler, L.; Widmalm, G.; Kowalewski, J. J Phys Chem 1996, 100, 17103-17110.
56. Vishnyakov, A.; Widmalm, G.; Kowalewski, J.; Laaksonen, A. J Am Chem Soc 1999, 121, 5403-5412.