Inter-chain and arrayed hydrogen bonds in β-1,3-d-xylan triple helix predicted by quantum mechanics calculation

Carbohydrate Polymers

Volumn 66, Issue 3, 2006, Pages 352-356

  Miyoshi, Kentaro ^a   Uezu, Kazuya ^a   Sakurai, Kazuo ^a   Shinkai, Seiji ^b  

^a UNIVERSITY OF KITAKYUSHU   (Japan)

^b KYUSHU UNIVERSITY   (Japan)

Author keywords

1,3 d glucan; 1,3 d xylan; B3LYP method; Curdlan; Hydrogen bond; MOPAC calculation; Triple helix

Indexed keywords

COMPUTATIONAL METHODS; HYDROGEN BONDS; HYDROXYLATION; MATHEMATICAL MODELS; QUANTUM THEORY;

Β-1,3-D-GLUCAN; Β-1,3-D-XYLAN; B3LYP METHODS; CURDLAN; MOPAC CALCULATIONS; TRIPLE HELIXES;

POLYSACCHARIDES;

EID: 33750175838     PISSN: 01448617     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbpol.2006.03.026     Document Type: Article

References (10)

1. Atkins E.D.T., and Parker K.D. Cyclic triad of hydrogen bonds in a helical polymer. Nature 220 (1968) 784-785
2. Atkins E.D.T., and Parker K.D. The helical structure of a beta-d-1,3-xylan. Journal of Polymer science 28 (1969) 69-81
3. CAChe Release 5.0, Serial No. 150270302 (Fujitsu Ltd., Japan).
4. Deslandes Y., Marchessault R.H., and Sarko A. Triple-helical structure of (1 → 3)-beta-d-glucan. Macromolecules 13 (1980) 1466-1471
5. Dewar M., Xoebisch E.G., Healy E.F., and Stewart J.J.P. AM1: A new general purpose quantum mechanical model. Journal of the American Chemical Society 107 (1985) 3902-3909
6. Frecer V., Rizzo R., and Miertus S. Molecular dynamics study on the conformational stability of laminaran oligomers in various solvents. Biomacromolecules 1 (2000) 91-99
7. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., & Cheeseman, J.R. et al. (2003). Gaussian 03, Revision A.6. Pittsburgh, PA: Gaussian.
8. Miyoshi K., Uezu K., Sakurai K., and Shinkai S. Proposal of a new hydrogen bonding form to maintain curdlan triple helix. Chemical Biodiversity 1 (2004) 916-924
9. Rao V.S.R., Qasaba P.K., Balaji P.V., and Chandrasekaran R. Conformation of Carbohydrates (1998), Harwood Academic Publishers, Netherlands
10. Stewart J.J.P. MOPAC Manual. 6th ed. (1990), United States Air Force Academy, Colorad Springs