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. Author manuscript; available in PMC: 2020 Aug 13.
Published in final edited form as: J Chem Theory Comput. 2019 Jul 2;15(8):4632–4645. doi: 10.1021/acs.jctc.9b00084

Figure 3.

Figure 3

Detailed thermodynamic cycle to compute the solvation free energy of 2CLE, including an overview of the purely classical steps. S denotes the solute, W water.