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. Author manuscript; available in PMC: 2011 Feb 1.
Published in final edited form as: J Phys Chem Lett. 2010 Feb 1;1(4):781–786. doi: 10.1021/jz900429z

Figure 2.

Figure 2

(a) QM and MM interaction energies between water and 5-cyanoindole as a function of the CN--H angle when the water is bent out of the indole plane (b) and when the water is kept in the indole ring plane. (c) QM and MM interaction energies as a function of the CN--HOH distance with one of the H–O bonds aligned with the nitrile group. Example geometries (CN--H angle = 130°) corresponding to the scans in (a) and (b) are shown in panels (d) and (e), respectively.