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Escherichia coli Peptidoglycan Structure and Mechanics as Predicted by Atomic-Scale Simulations
Figure 2
Properties of single glycan strands.
(A) Calculation of the persistence length of the 
polysaccharide. Blue spheres along the strand on the left indicate the oxygen atoms involved in the glycosidic bonds between residues. (B) Average angle between neighboring peptides. On the left are images looking down on a portion of the strand (green) with the initial residues of the peptides shown, colored to indicate depth (red, then white, then blue). The plot on the right shows the average peptide-peptide angle as a function of time for one started at 
(black) and one started at 
(red). Light restraints (
Å2) in the strand direction were placed on the glycosidic oxygen of every other GlcNAc residue to keep the strand elongated without preventing rotation. Also see Movie S1.
doi: https://doi.org/10.1371/journal.pcbi.1003475.g002