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. Author manuscript; available in PMC: 2018 Jan 20.
Published in final edited form as: ACS Chem Biol. 2016 Dec 12;12(1):214–224. doi: 10.1021/acschembio.6b00928

Figure 9.

Figure 9

Top: Calculated electrostatic potential for a representative sialoside structure extracted from simulations of Neu5Ac9NAcα3Galβ4GlcβProN3 using the B3LYP/6-31G* level of theory60,61 and plotted on the ρ=0.002 density isosurface. Bottom: Electrostatic potential difference computed between Neu5Ac9NAcα3Galβ4GlcβProN3 and Neu5,9Ac2α3Galβ4GlcβProN3 plotted on the same isosurface; the O-acetylated potential was calculated by replacing NH with O in the N-acetylated structure. The difference between the potentials is very small, although NH group has a slightly positive potential relative to O.