NMR and conformational studies of linear and cyclic oligo-(1→6)-β-D-glucosamines.

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 (3)J(C,H) and (3)J(H,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 sh

SUBMITTER: Grachev AA 

PROVIDER: S-EPMC3201778 | biostudies-literature | 2011 Nov

REPOSITORIES: biostudies-literature