Structure of water molecules in aqueous solutions of di-and penta-D-glucopyranoses using molecular dynamics simulation

Journal of Molecular Structure: THEOCHEM

Volumn 639, Issue 1-3, 2003, Pages 69-86

  Umemura, Myco ^a   Hayashi, Soichi ^b   Nakagawa, Tetsuo ^c   Urakawaa, Hiroshi ^a   Kajiwara, Kanji ^d  

^a KYOTO INSTITUTE OF TECHNOLOGY   (Japan)

^b HEWLETT PACKARD ENTERPRISE   (United States)

^c GUNMA UNIVERSITY   (Japan)

^d OTSUMA WOMEN'S UNIVERSITY   (Japan)

Author keywords

Cellopentaose; Maltopentaose; Molecular dynamics simulation; Molecular motion of water; Static structure of water molecules

Indexed keywords

CARBOHYDRATE; CELLOBIOSE; CELLOPENTAOSE; GLUCOPYRANOSIDE; GLYCOSIDE; MALTOPENTAOSE; MALTOSE; UNCLASSIFIED DRUG; WATER;

AQUEOUS SOLUTION; ARTICLE; ATOM; CHEMICAL BOND; CHEMICAL STRUCTURE; HYDRATION; HYDROGEN BOND; MOLECULAR DYNAMICS; ROTATION; SOLUTE;

EID: 0345170071     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.07.010     Document Type: Article

References (37)

1. T. Kawasaki, K. Inoue (Eds.), Biology of Saccharides and Lipids (in Japanese), The Japanese Biochemical Society, 2001, Chapter 1.
2. K. Hatanaka, S. Nishimura, T. Ouchi, K. Kobayashi, Science and Technology of Saccharides (in Japanese), Kodansha, 1997, Chapters 6 and 7.
3. M. Umemura, S. Hayashi, T. Nakagawa, S. Yamanaka, H. Urakawa, K. Kajiwara, J. Mol. Struct. (THEOCHEM) 624 (2003) 129.
4. M. Umemura, S. Hayashi, T. Nakagawa, H. Urakawa, K. Kajiwara, J. Mol. Struct. (THEOCHEM), in press.
5. Q. Liu, J.W. Brady, J. Am. Chem. Soc. 118 (1996) 12276.
6. B. Leroux, H. Bizot, J.W. Brady, V. Tran, Chem. Phys. 216 (1997) 349.
7. J.W. Brady, R.K. Schmidt, J. Phys. Chem. 97 (1993) 958.
8. C.X. Wang, W.Z. Chen, V. Tran, R. Douillard, Chem. Phys. Lett. 251 (1996) 268.
9. H. Stephen, T. Stephen (Eds.), Solubility of Inorganic and Organic Compounds, Vol. 1, Pergamon Press, Oxford, 1963, pp. 518, Part 1.
10. The Merck Index, Tenth Edition, Merck and Co. Inc., Rahway, NJ, 1983.
11. K. Kajiwara, T. Miyamoto, in: S. Dumitriu (Ed.), Polysaccharides; Structural Diversity and Functional Versatility, Marcell and Dekker, New York, 1998, p. 1.
12. Y. Yuguchi, personal communication.
13. J.B. Taylor, Trans. Faraday Soc. 53 (1957) 1198.
14. M. Sakurai, M. Murata, Y. Inoue, A. Hino, S. Kobayashi, Bull. Chem. Soc. Jpn. 70 (1997) 847.
15. P. Hochtl, S. Boresch, O. Steinhauser, J. Chem. Phys. 112 (2000) 9810.
16. B.J. Hardy, A. Sarko, J. Comp. Chem. 14 (1993) 848.
17. S.B. Engelsen, S. Perez, J. Phys. Chem. B 104 (2000) 9301.
18. C.X. Wang, W.Z. Chen, V. Tran, R. Douillard, Chem. Phys. Lett. 251 (1996) 268.
19. C.J. Roberts, P.G. Debenedetti, J. Phys. Chem. B 103 (1999) 7308.
20. E.R. Caffarena, J.R. Grigera, Carbohydr. Res. 315 (1999) 63.
21. J.W. Brady, J. Am. Chem. Soc. 111 (1989) 5155.
22. W. Damm, A. Frontera, J. Tirado-Rives, W.L. Jorgensen, J. Comput. Chem. 18 (1997) 1955.
23. G. Kaminski, E.M. Duffy, T. Matsui, W.L. Jorgensen, J. Phys. Chem. 98 (1994) 13077.
24. S. Okazaki, Basis of Computer Simulation (in Japanese), Kagakudoujin, Kyoto, 2000, pp. 6.
25. D.F. Smith Jr., J. Overend, Spectrochim. Acta A 28 (1971) 471.
26. F.H. Stillinger, A. Rahman, J. Chem. Phys. 68 (1978) 666.
27. L. Verlet, Phys. Rev. 159 (1967) 98.
28. S. Hayashi, unpublished data.
29. H. Uedaira, Molecular Engineering Science of Water (in Japanese), Kodansha, Tokyo, 1998, pp. 89.
30. A. Geiger, Ber. Bunsenges. Phys. Chem. 85 (1981) 52.
31. F. Sciortino, A. Geiger, H.E. Stanley, Nature 354 (1991) 218.
32. F. Sciortino, A. Geiger, H.E. Stanley, J. Chem. Phys. 96 (1992) 3857.
33. R. Mills, J. Phys. Chem. 77 (1973) 685.
34. S. Okazaki, Basis of Computer Simulation (in Japanese), Kagakudoujin, Kyoto, 2000, pp. 151.
35. O.Ya. Samoilov, Disc. Faraday Soc. 24 (1957) 141.
36. H. Uedaira, Molecular Engineering Science of Water (in Japanese), Kodansha, Tokyo, 1998, pp. 62.
37. C. Wakai, M. Nakahara, J. Chem. Phys. 100 (1994) 8347.