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. Author manuscript; available in PMC: 2009 Sep 16.
Published in final edited form as: J Phys Chem B. 2008 Jan 3;112(3):938–946. doi: 10.1021/jp0764384

Figure 1.

Figure 1

Calculated hydration free energies, versus error with single-conformation schemes. Calculated hydration free energies are plotted, versus the error from these values when using different choices of single-conformations for computing hydration free energies. The different schemes are as follows: BestG, the conformation resulting in the most favorable hydration free energy estimate; WorstG, the conformation resulting in the least favorable hydration free energy estimate; BestVac, the conformation with the lowest potential energy in vacuum; and BestSolv, the conformation with the lowest potential energy in solvent. The γ = 0 line indicates exact agreement between calculated single-conformation hydration free energies and calculated hydration free energies. Values below the line overestimate the affinity for water; those above the line underestimate the affinity for water.