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. Author manuscript; available in PMC: 2009 Apr 17.
Published in final edited form as: J Comput Chem. 2009 Apr 15;30(5):673–699. doi: 10.1002/jcc.21005

Figure 10.

Figure 10

The temperature dependence of various order parameters characterizing the simulated ensembles of the tryptophan zipper “trpzip1”. Sets of folding and unfolding simulations are shown as solid and dashed lines, respectively. Panel A shows the heavy backbone atom RMSD to the PDB structure (Model 1 in 1LE0) excluding the N-terminal serine and the C-terminal amide cap. Panel B shows the radius of gyration of the sidechains of the four tryptophan residues. Panel C shows the mean strand-to-strand distance for the perfect hairpin, whereas the order parameter L as defined by Snow et al.74 is shown in Panel D.