Abstract
The conformational behavior of linear oligo-β-(1→3)-D-glucosides was studied using NMR experiments and molecular modeling. The explicit solvent model in calculations yielded the best coincidence between experimental and theoretical values of NOE and spin-spin coupling constants to evidence the strong influence of solvation upon the conformations of the oligoglucosides. Long-range coupling constants calculated for di- and trimeric clusters of the studied glucosides fit the experimental data much better than the single-molecule approach. It was shown that conformational properties of disaccharide fragments in studied oligoglucosides depended on neither their position in the chain nor the length of the chain.
ACKNOWLEDGMENTS
This work was supported by the grant of the Russian Foundation for Basic Research 10-03-01012-a (A.G. Gerbst) and by the grant of the President of the Russian Federation to Young Scientists MK-5544.2010.3 (A.A. Grachev).