期刊
CARBOHYDRATE RESEARCH
卷 340, 期 6, 页码 1165-1174出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.carres.2005.02.022
关键词
C-13 NMR spectroscopy; ab initio calculations; chemical shift surfaces; GIAO; molecular modeling; NMR constraints; oligosaccharide conformation
A novel method for the determination of the three-dimensional (3D) structure of oligosaccharides in the solid state using experimental C-13 NMR data is presented. The approach employs this information, combined with C-13 chemical shift surfaces (CSSs) for the glycosidic bond carbons in the generation of NMR pseudopotential energy functions suitable for use as constraints in molecular modeling simulations. Application of the method to trehalose, cellobiose, and cellotetraose produces 3D models that agree remarkably well with the reported X-ray structures, with phi and psi dihedral angles that are within 10 degrees from the ones observed in the crystals. The usefulness of the approach is further demonstrated in the determination of the 3D structure of the cellohexaose, an hexasaccharide for which no X-ray data has been reported, as well as in the generation of accurate structural models for cellulose II and amylose V-6. (c) 2005 Elsevier Ltd. All rights reserved.
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