Water Structure about the Dimer and Hexamer Repeat Units of Amylose from Molecular Dynamics Computer Simulations

Journal of Computational Chemistry

Volumn 22, Issue 4, 2001, Pages 445-456

  Naidoo, Kevin J ^a   Kuttel, Michelle ^a  

^a UNIVERSITY OF CAPE TOWN   (South Africa)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001619856     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/1096-987X(200103)22:4<445::AID-JCC1015>3.0.CO;2-P     Document Type: Article

References (57)

1. Shogren, R. L. Carbohydr Polym 1992, 19, 83.
2. Shogren, R. L.; Jasberg, B. K. J Environ Polym Degrad 1994, 2, 99.
3. Hinrichs, W.; Buttner, G.; Steifa, M.; Betzel, C.; Zabel, V.; Pfannemuller, B.; Saenger, W. Science 1987, 238, 205.
4. Imberty, A.; Buleon, A.; Perez, S. Starch/Starke 1991, 43, 375.
5. French, A. D.; Gardner, K. H. Fiber Diffraction Methods; In: ACS Symp Series 141; American Chemical Society: Washington, DC, 1990.
6. Dias, P. NBR Biol Macromol 1994, H87, 263.
7. Engelsen, S. B.; Du Penhoat, C. H.; Perez, S. J Phys Chem 1995, 99, 1334.
8. Engelsen, S. B.; Perez, S.; Braccini, I.; Du Penhoat, C. H. J Comput Chem 1995, 16, 1069.
9. Hardy, B. J.; Egan, W.; Widmalm, G. Int J Biol Macromol 1995, 17, 149.
10. Rutherford, T. J.; Homans, S. W. Biochemistry 1994, 33, 9606.
11. Naidoo, K. J.; Denysyk, D.; Brady, J. W. Protein Eng 1997, 10, 1249.
12. Bell, A. F.; Hecht, L.; Barron, L. D. J Am Chem Soc 1994, 116, 5155.
13. Brady, J. W.; Schmidt, R. K. J Phys Chem 1993, 97, 958.
14. Ott, K.; Meyer, B. Carbohydr Res 1996, 281, 11.
15. Ha, S. N.; Giammona, A.; Field, M.; Brady, J. W. Carbohydr Res 1988, 180, 207.
16. Glennon, T. M.; Zheng, Y.; Le Grand, S. M.; Shutzberg, B. A.; Merz, K. M. J Comput Chem 1994, 15, 1019.
17. Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comput Chem 1996, 17, 450.
18. Woods, R. J.; Dwek, R. A.; Edge, C. J. J Phys Chem 1995, 99, 3832.
19. Momany, F. A.; Willett, J. L. Carbohydr Res 2000, 326, 194.
20. Allinger, N. L.; Yuh, Y. H.; Lii, J. J Am Chem Soc 1989, 111, 8551.
21. Allinger, N. L.; Yuh, Y. H.; Lii, J. J Am Chem Soc 1989, 111, 8566.
22. Allinger, N. L.; Yuh, Y. H.; Lii, J. J Am Chem Soc 1989, 111, 8582.
23. Brady, J. W. J Am Chem Soc 1989, 111, 5155.
24. Ha, S.; Gao, J.; Tidor, B.; Brady,J. W.; Karplus, M. J Am Chem Soc 1991, 113, 1553.
25. Lui, Q.; Brady, J. W. J Am Chem Soc 1996, 118, 12276.
26. Schmidt, R. K.; Karplus, M.; Brady, J. W. J Am Chem Soc 1996, 118, 541.
27. Galema, S. A.; Howard, E.; Engberts, B. F. N.; Grigera, J. R. Carbohydr Res 1994, 265, 215.
28. Lui, Q.; Schmidt, R. K.; Karplus, P. A.; Brady, J. W. J Am Chem Soc 1997, 119, 7851.
29. Ueda, K.; Brady, J. W. Biopolymers 1996, 38, 461.
30. Immel, S.; Lichtenhaler, F. W. Liebigs Ann 1995, 7, 1925.
31. Vishnyakov, A.; Widmalm, G.; Kowalewski, J.; Laaksonen, A. J Am Chem Soc 1999, 121, 5403.
32. Yu, H.; Petitt, B. M.; Karplus, M. J Am Chem Soc 1991, 113, 2425.
33. Dias, P. Carbohydr Res 1987, 160, 73.
34. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comput Chem 1983, 4, 187.
35. Palma, R.; Himmel, M. E.; Liang, G.; Brady, J. W. Glycosyl Hydrolases in Biomass Conversion; In: ACS Symp Series 769; Himmel, M. E., Ed.; American Chemical Society: Washington, DC, 2001, p. 112.
36. Naidoo, K. J.; Brady, J. W. Chem Phys 1997, 224, 263.
37. Van Gunsteren, W. F.; Berendsen, H. J. C. Mol Phys 1997, 34, 1311.
38. Tasaki, K.; McDonald, S.; Brady, J. W. J Comput Chem 1993, 14, 278.
39. Berendesen, H. J. C.; Grigera, R. J.; Straatsma, T. P. J Phys Chem 1987, 91, 6269.
40. Finney, J. L. J Comput Phys 1979, 32, 137.
41. Ruocco, G.; Sampoli, M.; Vallauri, R. J Chem Phys 1992, 96, 3857.
42. Takusagawa, F.; Jacobson, R. A. Acta Crystallogr 1978, B34, 213.
43. Gress, M. E.; Jeffrey, G. A. Acta Crystallogr 1977, B33, 2490.
44. Shashkov, A. S.; Lipkind, G. M.; Kochetkov, N. K. Carobhydr Res 1986, 147, 175.
45. Stevens, E. S. J Am Chem Soc 1989, 111, 4149.
46. Stevens, E. S. Biopolymers 1992, 32, 1571.
47. Rees, D. A. In: Outline Studies in Biology; Ashworth, J. M., Ed.; Chapman and Hall Ltd: New York, 1977, p. 77.
48. Ma, S.-K. J Stat Phys 1981, 26, 221.
49. Schmidt, R. K.; Brady, J. W.; Teo, B. J Phys Chem 1995, 99, 11339.
50. Naidoo, K. J.; Brady, J. W. J Am Chem Soc 1999, 121, 2244.
51. Juttel, M. M.; Naidoo, K. J. Unpublished results, 2000.
52. Geiger, A.; Stanley, H. E. Phys Rev Lett 1990, 65, 3452.
53. Kauzmann, W. Adv Protein Chem 1959, 14, 1.
54. Tanford, C. The Hydrophobic Effect; Wiley: New York, 1980.
55. Horii, F.; Yamamoto, H.; Harai, A.; Kitamaru, R. Carbohydr Res 1987, 160, 29.
56. Ben-Naim, A. J Chem Phys 1989, 90, 7412.
57. Shogren, R. L.; Swanson, C. L.; Thompson, A. R. Starch 1992, 44, 335.