Energy Landscape of Pentapeptides in a Higher-Order Conformational Subspace

Figure 1

(a) The probability distribution (in percentage) of X-ray crystal structures data superposed on the potential energy slice in the PC1-PC2 plane. (b) Slices of the potential energy surface in PC1-PC3 and PC2-PC3 planes. In (a) and (b), energy is offset relative to the global minimum and the colour ramp changes linearly from dark blue (lowest energy; 0 kcal/mole) to red (30 kcal/mole) in 1 kcal/mole increment. (c) Ramachandran plots of selected secondary structure classes of the X-ray crystal structures dataset. Selected secondary structure classes are coloured in the three panels as follows; α-helix (H.H.H.H.H) in green, h.H.H.H.H in brown, H.H.H.H.h in yellow, and H.H.H.h.T in red while β-strand is in yellow (per residue: H indicates helix and h indicates beginning of a helix, while T indicates a turn).