3 years ago

Multiple Conformational States Contribute to the 3D Structure of a Glucan Decasaccharide: A Combined SAXS and MD Simulation Study

Multiple Conformational States Contribute to the 3D
Structure of a Glucan Decasaccharide: A Combined SAXS and MD Simulation
Study
Daniel Myatt, Yifei Qi, Wonpil Im, Luke A. Clifton, James Doutch, Göran Widmalm, Sunhwan Jo
The inherent flexibility of carbohydrates is dependent on stereochemical arrangements, and characterization of their influence and importance will give insight into the three-dimensional structure and dynamics. In this study, a β-(1→4)/β-(1→3)-linked glucosyl decasaccharide is experimentally investigated by synchrotron small-angle X-ray scattering from which its radius of gyration (Rg) is obtained. Molecular dynamics (MD) simulations of the decasaccharide show four populated states at each glycosidic linkage, namely, syn- and anti-conformations. The calculated Rg values from the MD simulation reveal that in addition to syn-conformers the presence of anti-ψ conformational states is required to reproduce experimental scattering data, unveiling inherent glycosidic linkage flexibility. The CHARMM36 force field for carbohydrates thus describes the conformational flexibility of the decasaccharide very well and captures the conceptual importance that anti-conformers are to be anticipated at glycosidic linkages of carbohydrates.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcb.7b11085

DOI: 10.1021/acs.jpcb.7b11085

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