Figure 1.

Convergence of AAAAA in 8 M urea at 298 K assessed from the conformational sampling of the three central residues. (a) Quadrants of the Ramachandran plot used for defining the 64 states. Abbreviations used in (b) and (d): a (Q_αR) −ψ,−ϕ; b (Q_β) +ψ,−ϕ; p (Q_αL) +ψ,+ϕ; o (Q_o) −ψ,+ϕ, where Q_αR, is the right-handed α-helical, Q_αL the left-handed α-helical, Q_β, the β, and Qo other. Occupation of a single quadrant by each of the three residues results in a maximum of 3⁴, i.e., 64, possible states that can be populated. (b) Comparison of the fractional population of the 64 states sampled over different sections of the trajectory for run no. 1 of AAAAA. (c) Correlation coefficient for run no. 1 of AAAAA. (d) Comparison of the fractional populations sampled by all three AAAAA simulations.