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. Author manuscript; available in PMC: 2013 May 8.
Published in final edited form as: J Chem Theory Comput. 2012 Mar 15;8(5):1750–1764. doi: 10.1021/ct200680g

Fig. 4.

Fig. 4

Results of the UNRES/MREMD simulation of the C-terminal D530-Q603 fragment of DnaK from E. coli. (A) The heat-capacity (solid line) and ensemble-average Cα RMSD from the D530-Q603 of the 2KHO structure (dashed line) curves of the fragment studied. (B) Stereoscopic view of the Cα -trace of the average conformation of the most probable cluster of conformations at T=290 K obtained with UNRES/MREMD (thin gray cylinders) superposed on the experimental structure (thick black cylinders). The RMSD is 3.3 Å. The drawing was made with MOLMOL.42