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. Author manuscript; available in PMC: 2013 Jul 14.
Published in final edited form as: J Phys Chem B. 2009 Jul 23;113(29):9728–9740. doi: 10.1021/jp9020646

FIG. 2.

FIG. 2

Molecular systems and conformational states used for this study. (A) Alanine dipeptide. The c7eq and c7ax molecular structures were considered; they correspond to the deepest free-energy basins at 300 K in vacuo (see Fig. S1). (B) β-Hairpin from protein G. Three molecular states were investigated: the native β-hairpin state (bhp1), the three-stranded β-sheet state (bhp2), and an out-of-register β-hairpin state (bhp3); they were previously identified as representative of the three deepest free-energy basins at 360 K [31]. Molecular representations were drawn with the help of PYMOL [55].