Figure 4.

Representative structures from the folding trajectory of peptide 1. (A) Solvated structure of unfolded peptide 1. (B) Peptide 1 structure without solvent. A total of 8552 water molecules were included in the simulation. B–H depict structures arising from the folding simulation of peptide 1 taken at 1-nsec intervals so that C is the structure obtained after 1 nsec and H is the structure obtained after 6 nsec. Only water molecules involved in water-mediated inter-strand hydrogen are shown in B–H and are represented as van der Waals surfaces.