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. Author manuscript; available in PMC: 2018 Jan 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 16;31(1):133–145. doi: 10.1007/s10822-016-9970-8

Fig 4.

Fig 4

Scatter plots of binding enthalpy versus the entropic contribution to the free energy, for the combined OAH and OAMe dataset. The corrected binding thermodynamics are plotted for the OAH-G5 system. Green diamonds: experimental values (exp.); red squares: TIP3P data; blue circles: OPC data. Vertical and horizontal bars indicate the uncertainties for ΔH and −TΔS, respectively. Solid black line is the line of identity. Note that experimental binding enthalpies are not available for OAMe-G4 and OAMe-G5.