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. Author manuscript; available in PMC: 2013 Jul 18.
Published in final edited form as: J Am Chem Soc. 2012 Jul 10;134(28):11559–11572. doi: 10.1021/ja302269r

Figure 8.

Figure 8

Snapshots of 2b (A), 4b (B), and 4b-F (C) isolated from the equilibrium MD at 5000 ps. The dashed lines represent hydrogen bonds and a water bridge. The water molecule in (A) is shown as a red sphere. Residues around the ligand within 8 Å were selected to show the surface.