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. Author manuscript; available in PMC: 2008 Dec 5.
Published in final edited form as: J Am Chem Soc. 2006 Mar 22;128(11):3728–3736. doi: 10.1021/ja057216r

Figure 6.

Figure 6

(a) Potential energy versus Cα RMSD from two REX-MD folding simulations of trpzip2. Snapshots were taken every 5 REX steps from both lowest temperature ensembles (270 K). (b) Cα RMSD versus time for the two replicas from REX-MD run1 that successfully folded. (c) A representative folded structure in comparison with the average NMR structure. The structure is the centroid of the largest cluster (538 of 1000 structures) from the last 10 ns of simulation run1. The RMSD values from the NMR structure are 1.0 Å for the backbone atoms and 2.1 Å for all heavy atoms.