< Back to Article

Heuristic energy-based cyclic peptide design

Fig 6

Stability analysis of 20-residue designs.

(a) Correlation plot between values calculated by Rosetta and our 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 between their initial target states and the lowest-energy structures. (d) Six low-energy structures (colored in green) that show major backbone conformation changes from their designed structures (red). These involve formation of a short helix or a compact bending. 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.g006