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Free energy profiles for ligand migration through the E7 pathway for the closed-HIE (black), open-HIP (red), and open-HID (green) conformations of the His-E7 in the wild-type Mb. The free energy was set to a value of 0 at 10 Å, where the oxygen molecule is fully solvated. Error bars represent mean square error considering the bias inherent to the Jarzynski free energy estimator for a small number of independent simulations (n = 40) (52).
