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

Fig 8

Sequence profile similarity distributions for different subsets of positions and for variations of the coupled moves method.

A) Boxplots of profile similarity distributions for fixed backbone and coupled moves methods separated into three equal-sized groups based on sequence entropy in the natural sequences. B) Boxplots of profile similarity distributions for fixed backbone design and variations of the coupled moves method. Variants include using a Boltzmann distribution (“Boltz SC”) or a uniform distribution (“Uni SC”) to select mutations and side-chain conformations, and incorporating backbone flexibility (“Flex BB”) or using a fixed backbone (“Fix BB”).

Fig 8

doi: https://doi.org/10.1371/journal.pcbi.1004335.g008