Figure 5.
(a) Free-energy landscape of helix unfolding and unzipping obtained from the 2D MetaD simulation of the coiled coil with two CVs: d1 (the distance between the Cα atoms of the first and last residues of one strand) and d2 (the distance between the backbone COM of one strand from the COM of the two other strands). (b and c) Cross sections of the energy surface at (b) minimum d1 and (c) minimum d2, with a focus on a small deformation region (shown by the square box in a) around the energy dips. (d) Cross sections of the energy surface (along the dashed black and red lines illustrated in a) comparing the free energy required for partial unzipping of a single strand in a folded state versus a partially unfolded state. To see this figure in color, go online.