Identification of characteristic folding channels

For the qualitative discussion of the folding behavior it is useful to consider the histogram of energy E and angular overlap parameter Q in the multicanonical ensemble as it is directly obtained from multicanonical simulations, 

In consequence, the distribution Hj ucaiE, Q) can suitably be used to identify the folding channels, independently of temperature. This is more difficult with temperature-dependent canonical distributions F E, Q), which can, of course, be obtained from //mucaf. Q) by a simple reweighting procedure, Hm KaiE,Q)g E) tx i—E/ksT). Nonethe- 

Protein folding channels and kinetics of two-state folding 

Multicanonical histograms Wmuca (f/ 0) of energy f and angular overlap parameter Q and free-energy landscapes F Q) at different temperatures for the three seguences (see Table 8.1) (a) 20.1, (b) 20.4, and (c) 20.3. The reference folds reside at (3 = landf = fmin. Pseudophases are symbolized by D (denatured states), N (native folds), 

I (intermediates), and M (metastable states). Representative conformations in intermediate and folded phases are also shown. After [46,47], 

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