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. 2021 Sep 7;122(8):7840–7908. doi: 10.1021/acs.chemrev.1c00380

Figure 15.

Figure 15

Ab initio molecular dynamics reveals rapid charge migration in a deprotonated milk oligosaccharide. (a) Snapshots of singly deprotonated LNH at different simulation times. Colored spheres indicate the OH groups involved in charge migration. The position of the charge within each structure is highlighted by a black circle. (b) Chemical structure of LNH; the colored spheres correspond to the OH groups in the upper panel that are deprotonated over the 20 ps simulation. Reprinted from ref (283). Published by The Royal Society of Chemistry. Copyright 2016 Struwe et al. (Creative Commons Attribution 3.0 Unported License).