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. 2017 Oct 31;7:14428. doi: 10.1038/s41598-017-14560-0

Figure 3.

Figure 3

The thermodynamic cycle used (a) and a schematic representation of the perturbation performed (b) in the phosphodiester to carbamate FEP calculations. Phos and the yellow circle represent the phosphodiester-linked lead compound (R)-2, Carb and the red square represent the carbamate-linked derivative (R)-4, and E represents human ST6Gal I.