Pendrill, R., Mutter, S. T., Mensch, C., Barron, L. D., Blanch, E. W., Popelier, P. L. A., Widmalm, G. and Johannessen, C. (2019) Solution structure of mannobioses unravelled by means of Raman optical activity. ChemPhysChem, 20(5), pp. 695-705. (doi: 10.1002/cphc.201801172) (PMID:30688397)
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Abstract
Structural analysis of carbohydrates is a complicated endeavour, due to the complexity and diversity of the samples at hand. Herein, we apply a combined computational and experimental approach, employing molecular dynamics (MD) and density functional theory (DFT) calculations together with NMR and Raman optical activity (ROA) measurements, in the structural study of three mannobiose disaccharides, consisting of two mannoses with varying glycosidic linkages. The disaccharide structures make up the scaffold of high mannose glycans and are therefore important targets for structural analysis. Based on the MD population analysis and NMR, the major conformers of each mannobiose were identified and used as input for DFT analysis. By systematically varying the solvent models used to describe water interacting with the molecules and applying overlap integral analysis to the resulting calculational ROA spectra, we found that a full quantum mechanical/molecular mechanical approach is required for an optimal calculation of the ROA parameters. Subsequent normal mode analysis of the predicted vibrational modes was attempted in order to identify possible marker bands for glycosidic linkages. However, the normal mode vibrations of the mannobioses are completely delocalised, presumably due to conformational flexibility in these compounds, rendering the identification of isolated marker bands unfeasible.
| Item Type: | Articles |
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| Additional Information: | This work was supported by grants from the Swedish Research Council (no. 2013‐4859 and 2017‐03703) and the Knut and Alice Wallenberg Foundation. Computing resources were kindly provided by the Center for Parallel Computers (PDC), Stockholm, Sweden. P.L.A.P. acknowledges the EPSRC for funding through the award of an Established Career Fellowship (grant EP/K005472). Financial support by the BOF concerted research action ‘4D Protein Structure’ is acknowledged. |
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Barron, Professor Laurence |
| Authors: | Pendrill, R., Mutter, S. T., Mensch, C., Barron, L. D., Blanch, E. W., Popelier, P. L. A., Widmalm, G., and Johannessen, C. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | ChemPhysChem |
| Publisher: | Wiley |
| ISSN: | 1439-4235 |
| ISSN (Online): | 1439-7641 |
| Published Online: | 28 January 2019 |
| Copyright Holders: | Copyright © 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim |
| First Published: | First published in ChemPhysChem 20(5):695-705 |
| Publisher Policy: | Reproduced in accordance with the copyright policy of the publisher |
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