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. Author manuscript; available in PMC: 2023 Apr 8.
Published in final edited form as: Nat Protoc. 2022 Mar 11;17(4):1114–1141. doi: 10.1038/s41596-021-00676-1

Fig. 7 |. Settings for post-treatment of the Abl-SH3:p41 example for the alchemical route.

Fig. 7 |

The left panel depicts the main window of BFEE2 and the right one, the results. The contributions of all the steps are provided, and the standard binding free energy is the sum of them. The reported errors show the hysteresis between the forward and backward simulations, which corresponds to an approximate measure of the reliability of the free-energy calculation. This figure shows the BFEE2 graphical interface under Mac OS 11.4.