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

DOI: 10.1021/acs.jpcb.7b11085 DOI Help

Authors: Sunhwan Jo (Argonne National Laboratory) , Daniel Myatt (ISIS Pulsed Neutron and Muon Source) , Yifei Qi (East China Normal University) , James Doutch (ISIS Pulsed Neutron and Muon Source) , Luke A. Clifton (ISIS Pulsed Neutron and Muon Source) , Wonpil Im (Lehigh University) , Göran Widmalm (Stockholm University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry B

State: Published (Approved)
Published: December 2017

Abstract: The inherent flexibility of carbohydrates is dependent on stereochemical arrangements, and characterization of their influence and importance will give insight into 3D 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 are 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.

Subject Areas: Chemistry

Instruments: B21-High Throughput SAXS