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. Author manuscript; available in PMC: 2018 Apr 20.
Published in final edited form as: J Phys Chem B. 2016 Dec 6;121(15):3412–3423. doi: 10.1021/acs.jpcb.6b08955

Figure 4.

Figure 4

Probability distribution of the RMSD values with respect to the two representative conformations for cluster 1 (a) and cluster 2 (b), identified from cluster analysis of the antibody/de-acetylated saccharide system. The distributions were derived from simulations of the antibody/de-acetylated saccharide (solid black), antibody/O-acetylated saccharide (solid red), unbound de-acetylated (black dotted) and O-acetylated (red dotted) saccharides. The RMSD values were computed for all pyranose ring non-hydrogen atoms after alignment to the central tetrasaccharide unit.