Structural and vibrational properties of trehalose: A density functional study

Journal of Physical Chemistry B

Volumn 104, Issue 26, 2000, Pages 6313-6317

  Ballone, P ^a,c   Marchi, M ^b   Branca, C ^a   Magazu S ^a  

^a INFM   (Italy)

^b CEA SACLAY   (France)

^c FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; FREQUENCIES; GASES; GROUND STATE; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; MOLECULAR GEOMETRY; MONOHYDRATE CRYSTAL; TREHALOSE;

GLUCOSE;

EID: 0034229751     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp994346b     Document Type: Article

References (26)

1. Stryer, L. Biochemistry, 4th ed.; Freeman: New York, 1995.
2. Green, J. L.; Angell, C. A. J. Phys. Chem. 1989, 93, 2880.
3. Magazú, S.; Maisano, G.; Migliardo, P.; Tettamanti, E.; Villari, V. Mol. Phys. 1999, 96, 381 and references therein.
4. Waschipky, R.; Librizzi, F.; Nienhaus, K.; Cordone, L.; Nienhaus, G. U. Biophys. J. 1998, 74, A83.
5. Cordone, L.; et al. Biophys. J. 1999, 76, 1043.
6. For a review see: Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689.
7. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
8. Hamann, D. R. Phys. Rev. B 1997, 55, 10157.
9. We are aware that, at present, the best description of hydrogen bonds is provided by an exchange-correlation functional belonging to the B3LYP family (Becke, A. J. Chem. Phys. 1993, 98, 5648.
10. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988,37,785), mixing gradient-corrected approximations with exact exchange. These mixed schemes, however, are computationally much heavier than the approximation used in the present study.
11. Troullier, N.; and Martins, J. L. Phys. Rev. B 1991, 43, 1998.
12. Computations have been performed with the CPMD program version 3.0, Hutter, J.; et al., Max-Planck-Institut für Festkörperforschung and IBM Research, 1990-1999.
13. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
14. Taga, T.; Miwa, Y.; Min, Z. Acta Crystallogr. 1997, C53, 234.
15. See, for instance, Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
16. Montanari, B.; Ballone, P.; Jones, R. O. Macromolecules 1999 32, 3396.
17. Gil, A. M.; Belton, P. S.; Felix, V. Spectrochim. Acta, Part A 1996, 52, 1649.
18. Branca, C.; Magazú, S.; Maisano, G.; Migliardo, P. J. Phys. Chem. B 1999, 103, 1347.
19. We point out that the accuracy of the experimental data is far better than the one offered by DFT computations. However, trends and vibrational frequency differences among different forms of the same molecule are reliably predicted by these computations.
20. See, for instance, Brooks, B.; et al. J. Comput. Chem. 1983, 4, 187.
21. Cornell, W. D.; et al. J. Am. Chem. Soc. 1995, 117, 5179.
22. Ha, S. N.; Giammona, A.; Field, M.; Brady, J. W. Carbohydr. Res. 1988, 180, 207.
23. Liu, Q.; Schmidt, R. K.; Teo, B.; Karplus, P. A.; Brady, J. W. J. Am. Chem. Soc. 1997, 119, 7851.
24. Procacci, P.; Darden, T. A.; Paci, E.; Marchi M. J. Comput. Chem. 1997, 18, 1848.
25. A rotation of 180°, which could be considered a better choice, brings two hydrogens at short separation, thus giving a distorted estimate of the hydrogen bond energy.
26. The atomic charges assumed by the model are fairly close to those computed by our DFT scheme.