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Coupling Protein Side-Chain and Backbone Flexibility Improves the Re-design of Protein-Ligand Specificity

Fig 2

Performance of computational protein design methods on predicting specificity altering mutations.

Percent of mutations predicted correctly for specificity altering mutations starting from A) the wild-type structure and B) the mutant structure. Results using fixed backbone design (red) and the coupled moves protocol (blue) are shown where protein–ligand interactions are up-weighted (ligand weight = 2.0) or not up-weighted (ligand weight = 1.0).

Fig 2

doi: https://doi.org/10.1371/journal.pcbi.1004335.g002