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. Author manuscript; available in PMC: 2017 Aug 9.
Published in final edited form as: J Chem Theory Comput. 2016 Aug 1;12(8):4015–4024. doi: 10.1021/acs.jctc.6b00449

Figure 1.

Figure 1

Alchemical thermodynamic cycle used to calculate transfer free energies from solvation free energies. Here we calculate ΔGTransfer from the difference in ΔGsolvation into cyclohexane or octanol and ΔGhydration. log P is directly proportional to ΔGTransfer.