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Average backbone rmsd’s between the bound state and MD structures. Average rmsd values were calculated over the last 0.1 μs of the simulations for the β-turn 4-mer, 77DEET80 (black), and β-hairpin 13-mer, 72AQLQLDEETGEFL84 (red), by least-squares fitting the backbone atoms (N, Cα, and C) from each frame to the corresponding atoms of bound state reference structure (PDB id: 2FLU).31 (A) Uncapped peptide. (B) Capped peptide. (C) pThr-80 peptide.
