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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. 7 — Conformations of the O-acetylated (left) and de-O-acetylated (right) Vi polysaccharide. The box shows representative structures for the dominant conformational families for the MD simulations 6RU: the acetylated strand was in a single helical conformation (b) for the entire simulation, while the de-O-acetylated strand alternated between the bent conformations shown in (c) and (d) and a helical conformation (d). The 6RU Vi PS helix can intercalate 1 to 2 sodium ions (g), whereas the more flexible de-O-acetylated strand intercalated up to 4 ions (h). The corresponding 20RU static models are shown for (a) Vi PS and (f) de-O-acetylated Vi. Atoms from the constituent groups are highlighted as follows: N-acetyl, ; O-acetyl, ; carboxyl, , with sodium ions, and the remaining atoms colored .

Inline graphic — Conformations of the O-acetylated (left) and de-O-acetylated (right) Vi polysaccharide. The box shows representative structures for the dominant conformational families for the MD simulations 6RU: the acetylated strand was in a single helical conformation (b) for the entire simulation, while the de-O-acetylated strand alternated between the bent conformations shown in (c) and (d) and a helical conformation (d). The 6RU Vi PS helix can intercalate 1 to 2 sodium ions (g), whereas the more flexible de-O-acetylated strand intercalated up to 4 ions (h). The corresponding 20RU static models are shown for (a) Vi PS and (f) de-O-acetylated Vi. Atoms from the constituent groups are highlighted as follows: N-acetyl, ; O-acetyl, ; carboxyl, , with sodium ions, and the remaining atoms colored .