Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 122, Issue 3, Pages 1169-1175Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.7b11085
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Funding
- Swedish Research Council [2013-4859]
- NSF [DBI-1707207]
- XSEDE [MCB070009]
- DOE Office of Science User Facility [DE-AC02-06CH11357]
- Div Of Biological Infrastructure
- Direct For Biological Sciences [1707207] Funding Source: National Science Foundation
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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 beta-(1 -> 4)/beta-(1 -> 3)-linked glucosyl decasaccharide is experimentally investigated by synchrotron small-angle X-ray scattering from which its radius of gyration (R-g) is obtained. Molecular dynamics (MD) simulations of the decasaccharide show four populated states at each glycosidic linkage, namely, syn- and anti-conformations. The calculated R-g values from the MD simulation reveal that in addition to syn-conformers the presence of anti-psi 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.
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