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The ABC and ACB poses reach comparable degrees of stability. Depending on the Phe341 χ1 rotamer, the paroxetine or Br-paroxetine poses in all the simulated conditions can reach similar degrees of stability as that of “WT/paroxetine-ABC”, measured by ligand pair-wise RMSDs (see Methods). The averages and standard deviations of the 10 bootstrapped samples (see section 2.2) were calculated and plotted.
