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. Author manuscript; available in PMC: 2011 Mar 1.
Published in final edited form as: J Comput Chem. 2010 Mar;31(4):671–690. doi: 10.1002/jcc.21367

Figure 2.

Figure 2

Interaction orientations of pyrrolidine with water molecules that were used for charge optimization. Note that only a single water molecule is interacting with pyrrolidine during each calculation; all water molecules are shown simultaneously only for convenience.