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. 2012 Nov 13;137(18):184105. doi: 10.1063/1.4766352

Table 1.

Parameters in the model PMF and the corresponding free energy in the explicit-solvent and GB-based CpHMD simulations.1

Solvent Parameters ΔG (kcal/mol)
  A B  
Explicit −56.16 0.05 −50.54
GB −62.39 0.18 −39.93
1

Model PMF corresponds to the blue curve in Figure 2.