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Heuristic energy-based cyclic peptide design

Fig 7

Stability analysis of 24-residue designs.

(a) Correlation plot between values calculated by Rosetta and ClusterGen (left). The ClusterGen’s values are plotted against the backbone root-mean-square radii (right). (b) Example energy landscape comparison. By selecting the lowest energy structures (marked by a purple cross) as the native states, the ClusterGen landscapes were reshaped. (c) Six top designs with minor conformation changes in their low energy structures. (d) Six low energy structures (colored in green) that show major backbone conformation changes from their designed structures (red). The amino acid sequences are written in one-letter codes, with uppercase for L-amino acids, and lowercase for D-amino acids.

doi: https://doi.org/10.1371/journal.pcbi.1012290.g007