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. 2019 Jun 27;37(29):3866–3875. doi: 10.1016/j.vaccine.2019.05.050

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Crown Copyright © 2020 Published by Elsevier Ltd.

This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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Fig. 8 — Comparison of the simulation dynamics in O-acetylated (red) and de-O-acetylated (blue) Vi polysaccharide. (a) An example conformation of O-acetylated Vi with the C1-C4 end-to-end distance, r, and the φ and ψ dihedral angles labeled. Atoms are highlighted as follows: N-acetyl, ; O-acetyl, ; carboxyl, . Simulation time series of the φ and ψ dihedral angles show differing conformations for the glycosidic linkage in (b) O-acetylated Vi and (c) de-O-acetylated Vi, with the de-O-acetylated strand rotating more freely (d). The same is true for the chain extension: the r end-to-end distance time series is relatively constant for O-acetylated Vi () and much more variable in de-O-acetylated Vi ().

Inline graphic — Comparison of the simulation dynamics in O-acetylated (red) and de-O-acetylated (blue) Vi polysaccharide. (a) An example conformation of O-acetylated Vi with the C1-C4 end-to-end distance, r, and the φ and ψ dihedral angles labeled. Atoms are highlighted as follows: N-acetyl, ; O-acetyl, ; carboxyl, . Simulation time series of the φ and ψ dihedral angles show differing conformations for the glycosidic linkage in (b) O-acetylated Vi and (c) de-O-acetylated Vi, with the de-O-acetylated strand rotating more freely (d). The same is true for the chain extension: the r end-to-end distance time series is relatively constant for O-acetylated Vi () and much more variable in de-O-acetylated Vi ().