Towards a better semiquantitative estimation of binding constants: Molecular dynamics exploration of the conformational behavior of isolated sialyllactose and sialyllactose complexed with influenza a hemagglutinin

Journal of Molecular Structure: THEOCHEM

Volumn 368, Issue 1-3 SPEC. ISS., 1996, Pages 213-222

  Von Der Lieth, Claus Wilhelm ^a   Kozar, Tibor ^b,c  

^a GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^b INSTITUTE OF EXPERIMENTAL PHYSICS   (Slovakia)

^c Inflazyme Pharmaceuticals Ltd   (Canada)

Author keywords

Conformational behavior; Estimation of binding constant; Influenza A hemagglutinin; Molecular dynamics; Sialyllactose

Indexed keywords

EID: 0041537820     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)90565-5     Document Type: Article

References (28)

1. T. Lentz, TIPS, 9 (1988) 247.
2. Y. Susuki, Prog. Lipid Res., 33 (1994) 429.
3. W. Weis, A. Brünger, J.J. Skehel and D.C. Wiley, J. Mol. Biol., 212 (1990) 737.
4. W. Weis, J.H. Brown, S. Cusack, J.C. Paulson, J.J. Skehel and D.C. Wiley, Nature, 333 (1988) 426.
5. N.K. Sauter, J.E. Hanson, G.D. Glick, J.H. Brown, R.L. Crowther, S.-J. Park, J.J. Skehel and D.C. Wiley, Biochemistry, 31 (1992) 9609.
6. S.J. Watowich, J.J. Skehel and D.C. Wiley, Structure, 2 (1994) 719.
7. T.J. Rutherford, D.G. Spackman, P.J. Simpson and S.W. Homans, Glycobiology, 4 (1994) 59.
8. H.-C. Siebert, G. Reuter, R. Schauer, C.W. von der Lieth and J. Dabrowski, Biochemistry, 31 (1992) 6962.
9. D. Williams, J. Cox, A. Doig, M. Gardner, U. Gerhard, P. Kaye, A. Lal, I. Nicholls, C. Salter and R. Mitchel, J. Am. Chem. Soc., 113 (1991) 7020.
10. M. Searle, D. Williams and U. Gerhard, J. Am. Chem. Soc., 114 (1992) 10697.
11. F. Bernstein, J. Mol. Biol., 112 (1977) 535.
12. B. Brooks, R. Bruccoleri, B. Olafson, D. States, S. Swaminathan and M. Karplus, J. Comput. Chem., 4 (1983) 187.
13. S. Weiner, P.A. Kollman, D. Nguyen and D.A. Case, J. Comput. Chem., 7 (1986) 230.
14. A. Hagler, D. Osguthorpe, P. Dauber-Osguthorpe and J.C. Hemple, in J. Meienhofer (Ed.), Conformations in Biology and Drug Design, The Peptides, Academic Press, New York, 1985, Vol. 7, pp. 213-299.
15. S.W. Homans, Biochemistry, 92 (1990) 9110.
16. N.L. Allinger, Y.H. Yuh and J.H. Lii, J. Am. Chem. Soc., 111 (1989) 8511.
17. I. Tvaroska and S. Pérez, Carbohyd. Res., 149 (1986) 389.
18. T. Kozar and C.W. von der Lieth, Glycoconjugate J., submitted for publication.
19. J. Asensio, M. Martin-Pastor and J. Jimenez-Barbero, Int. J. Biol. Macromol., 17 (1995) 137.
20. S. Sabesan, J. Duus, T. Fukunaga, K. Bock and S. Ludvigsen, J. Am. Chem. Soc., 113 (1991) 3230.
21. L. Poppe, J. Dabrowski, C.W. von der Lieth, M. Numata and T. Ogawa, Eur. J. Biochem., 180 (1989) 337.
22. S. Sabesan and K. Bock, Carbohydr. Res., 281 (1991) 27.
23. D. Acquotti, L. Poppe, J. Dabrowski, C.W. von der Lieth, S. Sonnino and G. Tettamanti, J. Am. Chem. Soc., 112 (1990) 7772.
24. J.N. Scarsdale, J. Prestegard and R.K. Yu, Biochemistry, 29 (1990) 9843.
25. J. Breg, L.M.J. Kroon-Batenburg, G. Strecker, J. Montreuil and J.F. G Vliegenthart, Eur. J. Biochem., 178 (1989) 727.
26. C. Mukhopadhyay, K. Miller and C.A. Bush, Biopolymers, 34 (1994) 21.
27. C.W. von der Lieth, T. Kozar and W.E. Hull, J. Mol. Struct. (Theochem), accepted for publication.
28. C.-S. Wright, J. Mol. Biol., 178 (1984) 91.