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. Author manuscript; available in PMC: 2015 Mar 1.
Published in final edited form as: J Comput Aided Mol Des. 2014 Jan 30;28(3):277–287. doi: 10.1007/s10822-014-9714-6

Figure 2.

Figure 2

SAMPL4 compounds (23, 24, 27, 28, and 29) that showed significant difference in hydration free energies between RESP and AM1-BCC partial charge sets. The partial charges of selected atoms are shown in the figure as RESP/AM1-BCC.