Conformational analysis of segments of oxidized cellulose. Part I: Molecular modelling of glucuronic acid dimers considering the effect of counter-ions and a polar environment

Conformational analysis of various forms of glucuronic acid dimers as the model structures of oxidized cellulose has been performed using molecular mechanics with a CVFF force field. The effects of ionization of carboxyl groups, ion pairing with explicit consideration of counter-ions (Na +, Mg 2+) a...

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Bibliographic Details
Published in:International journal of biological macromolecules 1995, Vol.17 (3), p.183-188
Main Authors: Miertus, S., Bertocchi, C., Krempaska, R., Paoletti, S.
Format: Article
Language:English
Subjects:
Anions
Carbohydrate Conformation
Carbohydrate Sequence
Cellobiose - chemistry
Cellulose - chemistry
conformation
Disaccharides - chemistry
Glucuronates
Glucuronic Acid
Magnesium
Models, Molecular
Molecular Sequence Data
Oxidation-Reduction
Sodium
Software
solvent and counter-ion effects
Solvents
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Summary:Conformational analysis of various forms of glucuronic acid dimers as the model structures of oxidized cellulose has been performed using molecular mechanics with a CVFF force field. The effects of ionization of carboxyl groups, ion pairing with explicit consideration of counter-ions (Na +, Mg 2+) and the implicit inclusion of a solvent effect via the dielectric constant, ε, have been simulated. The non-ionized glucuronic acid dimer shows conformational behaviour similar to that of unoxidized cellobiose. The ionization of COOH groups leads to strong destabilization of C and D conformers (with both COO - groups on the same side of the molecule), while complexation with counter-ions leads to strong stabilization of these forms which yield highly wound low-pitch helices. An increase in the solvent polarity has an attenuating effect on the behaviour described above.
ISSN:0141-8130
1879-0003
DOI:10.1016/0141-8130(95)92684-I