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).