Coupling Protein Side-Chain and Backbone Flexibility Improves the Re-design of Protein-Ligand Specificity
Predicted energies (in Rosetta energy units) for each of the specificity altering mutations for A) one-body interactions and B) two-body interactions of the residue at the mutated position. Scatterplots show a comparison of energies from fixed backbone and coupled moves methods, where each dot denotes a mutation and y = x is shown as a dashed red line. Data points above the diagonal indicate larger (more unfavorable) predicted energies using fixed backbone design. The bottom scatterplots show close-ups of the plot area within the red boxes in the top scatterplots.