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. 2022 Sep 5;5:105. doi: 10.1038/s42004-022-00721-4

Fig. 5. Overlay of the starting configurations of each replica of the ABFE calculations for ligand 60 in MCL-1.

Fig. 5

The re-arrangement (pink coloured ligand) of the merged ligand 60 in the MCL-1 binding site can clearly be seen.