Fig. 1.
Typical results for RCFs of dihedral angles γn and of (N-H)n bonds of VA3 computed from MD (thick lines) up to t < 100 ps (A and B) and up to t < 1 ns (C and D). Results are presented in A and C for dihedral angles γ11, γ20, γ35, and γ39 having free-energy profiles (shown schematically in A, Inset) representative of all V(γ) calculated in MD (Fig. S3), and in B and D for corresponding (N-H)n amide bonds of residues n = 11, 20, 35, and 39 with typical free-energy profiles V(θ,φ) (shown schematically in B, Inset). For each dihedral angle γn (A) and each (N-H)n bond (B), the RCFs computed from MD are compared to RCFs computed from Eq. 1 (thin lines) using a power-law MSD (see text) and with a SE (dashed lines) with an exponent αn computed by fitting the RCF up to 50 ps (see text). The SE fit and the RCFs computed from MD are hardly distinguishable. For each dihedral angle γn (C) and each (N-H)n bond (D), the RCFs are compared with a SE with an exponent αn computed by fitting the RCF up to 50 ps (dashed lines) and by fitting the RCF up to 1 ns (dotted lines), respectively. The fit to a SE up to 1 ns is hardly distinguishable from the RCF computed from MD. In D, typical fits of the RCF up to 1 ns using the model-free approach (dot-dashed lines) for a monoexponential and biexponential function f2(t), respectively, are shown for the bonds (N-H)20 and (N-H)39.