Fig. 12. Binding of P2 Trp in the designed peptides. Conformations adopted by the P2 Trp sidechain (cyan sticks; non-polar hydrogens omitted for clarity) in p12 and p13 (grey ribbon) observed during explicit and implicit solvent MD simulations, showing representative structures obtained by RMSD clustering. His-41, Cys-145 and Asp-187 are shown in magenta. See Fig. S3.13† for cluster populations formed during MD. For each peptide, conformations are displayed in decreasing order of occurrence (above 10%).
