Table 2. FEP Calculated Free Energy Given in kcal/mol for the Simulations Using the Original Reference with a Phenyl Group^a.

^aErrors were estimated using the bootstrap method. The free energy is given for simulations starting in the original conformation (Orig.) and the flipped conformation (Flip.). For the reference (ref) and symmetric (sym) ligands, the same value was used for both conformations. The absolute difference (|Diff.|) between these two values is also given. The average absolute difference (Avg. |Diff.|) is given in the last row.