Title of article :
NMR and conformational studies of linear and cyclic oligo-(1→6)-β-d-glucosamines Original Research Article
Author/Authors :
Alexey A. Grachev، نويسنده , , Alexey G. Gerbst، نويسنده , , Marina L. Gening، نويسنده , , Denis V. Titov، نويسنده , , Olga N. Yudina، نويسنده , , Yury E. Tsvetkov، نويسنده , , Alexander S. Shashkov، نويسنده , , Gerald B. Pier، نويسنده , , Nikolay E. Nifantiev، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 2011
Pages :
12
From page :
2499
To page :
2510
Abstract :
The conformational behavior of a series of linear and cyclic oligo-(1→6)-β-d-glucosamines and their N-acetylated derivatives, which are related to fragments of natural poly-N-acetylglucosamine, was studied by theoretical molecular modeling and experimental determination of transglycosidic vicinal coupling constants 3JC,H and 3JH,H. Molecular dynamics simulations were performed under several types of conditions varying in the consideration of ionization of amino groups, solvent effect, and temperature. Neural network clustering and asphericity calculations were performed on the basis of molecular dynamics data. It was shown that disaccharide fragments in the studied linear oligosaccharides were not rigid, and tended to have several conformers, thus determining the overall twisted shape with helical elements. In addition, it was found that the behavior of C5–C6 bond depended significantly upon the simulation conditions. The cyclic di-, tri-, and tetrasaccharides mostly had symmetrical ring-shaped conformations. The larger cycles tended to adopt more complicated shapes, and the conformational behavior of their disaccharide fragments was close to that in the linear oligosaccharides.
Keywords :
Transglycosidic coupling constants , Conformation analysis , MM3 , Glucosamine , Cyclic oligosaccharides , SASA
Journal title :
Carbohydrate Research
Serial Year :
2011
Journal title :
Carbohydrate Research
Record number :
967348
Link To Document :
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