Structure of aqueous glucose solutions as determined by neutron diffraction with isotopic substitution experiments and molecular dynamics calculations

Journal of Physical Chemistry B

Volumn 109, Issue 27, 2005, Pages 13104-13111

  Mason, P E ^a   Neilson, G W ^b   Enderby, J E ^b   Saboungi, M L ^c   Brady, J W ^a  

^a Cornell University ^*  (United States)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c Centre National de la Recherche Scientifique   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL MOLECULES; FUNCTIONAL GROUPS; LIVING SYSTEMS; SUGAR RINGS;

CALCULATIONS; COMPUTER SIMULATION; HYDRATION; MOLECULAR DYNAMICS; MOLECULES; NEUTRON DIFFRACTION; STRUCTURE (COMPOSITION); SUBSTITUTION REACTIONS;

GLUCOSE;

GLUCOSE; HYDROXIDE; HYDROXIDE ION; WATER;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; HYDROGEN BOND; METHODOLOGY; NEUTRON DIFFRACTION; THEORETICAL MODEL;

COMPUTER SIMULATION; GLUCOSE; HYDROGEN BONDING; HYDROXIDES; MODELS, THEORETICAL; MOLECULAR CONFORMATION; NEUTRON DIFFRACTION; WATER;

EID: 22944446742     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040622x     Document Type: Article

References (25)

1. Mason, P. E.; Neilson, G. W.; Enderby, J. E.; Saboungi, M.-L.; Dempsey, C. E.; MacKerell, A. D.; Brady, J. W. J. Am. Chem. Soc. 2004, 126, 11462-11470.
2. Ha, S.; Gao, J.; Tidor, B.; Brady, J. W.; Karplus, M. J. Am. Chem. Soc. 1991, 113, 1553-1557.
3. Mason, P. E.; Neilson, G. W.; Barnes, A. C.; Enderby, J. E.; Brady, J. W.; Saboungi, M.-L. J. Chem. Phys. 2003, 119, 3347-3353.
4. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
5. Neria, E.; Fischer, S.; Karplus, M. J. Chem. Phys. 1996, 105, 1902-1919.
6. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
7. van Gunsteren, W. F.; Berendsen, H. J. C. Mol. Phys. 1977, 34, 1311-1327.
8. Kanchanawong, P.; Brady, J. W. Unpublished work.
9. Franks, F. In Water: A Comprehensive Treatise; Franks, F., Ed.; Plenum Press: New York, 1973; Vol. 2, pp 1-54.
10. Tromp, R. H.; Neilson, G. W.; Soper, A. K. J. Chem. Phys. 1992, 96, 8460-8469.
11. Kabayama, M. A.; Patterson, D. Can. J. Chem. 1958, 36, 563-573.
12. Enderby, J. E. Unpublished work.
13. Palma, R.; Zuccato, P.; Himmel, M. E.; Liang, G.; Brady, J. W. In Glycosyl Hydrolases in Biomass Conversion; Himmel, M. E., Baker, J. O., Saddler, J. N., Eds.; ACS Symposium Series 769; American Chemical Society: Washington, DC, 2000; pp 112-130.
14. Kuttel, M.; Brady, J. W.; Naidoo, K. J. J. Comput. Chem. 2002, 23, 1236-1243.
15. Ha, S. N.; Giammona, A.; Field, M.; Brady, J. W. Carbohydr. Res. 1988, 180, 207-221.
16. Schmidt, R. K.; Karplus, M.; Brady, J. W. J. Am. Chem. Soc. 1996, 118, 541-546.
17. Liu, Q.; Brady, J. W. J. Am. Chem. Soc. 1996, 118, 12276-12286.
18. Mason, P. E.; Dempsey, C. E.; Neilson, G. W.; Brady, J. W. J. Phys. Chem. B, to be submitted for publication.
19. van Eijck, B. P.; Kroon-Batenburg, L. M. J.; Kroon, J. J. Mol. Struct. 1990, 237, 315-325.
20. Senderowitz, H.; Parish, C.; Still, W. C. J. Am. Chem. Soc. 1996, 118, 2078-2086.
21. Zuccarello, F.; Buemi, G. Carbohydr. Res. 1995, 273, 129-145.
22. Sidhu, K. S.; Goodfellow, J. M.; Turner, J. Z. J. Chem. Phys. 1999, 110, 7943-7950.
23. Soper, A. K. Mol. Phys. 2001, 99, 1503-1516.
24. Stillinger, F. H.; Rahman, A. J. Chem. Phys. 1974, 60, 1545-1557.
25. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intemolecular Forces; Pullman, B., Ed.; Reidel Publishing: Dordrecht, The Netherlands, 1981; pp 331-342.