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. Author manuscript; available in PMC: 2013 Jul 26.
Published in final edited form as: J Phys Chem B. 2012 Apr 5;116(29):8610–8620. doi: 10.1021/jp300129u

Figure 4.

Figure 4

Conformational sampling of trp-cage in the presence of explicit crowders. Plots on the left (A,B) show the PMF at 300 K as a function of the radius of gyration and the Cα RMSD from the minimized native structure (A) or the bending angle between N-terminal and C-terminal parts (B). Contour levels are shown at increments of 0.25 kcal/mol from 0 to 1 kcal/mol, at increments of 0.5 kcal/mol from 1 to 3 kcal/mol, and at increments of 1 kcal/mol from 3 to 5 kcal/mol. Representative structures from clusters unique to the crowder simulations (6,7, and 8) are shown in C with coloring as in Fig. 1.