Fig 10. Molecular mechanics analysis of the GAL11-ABD1/cAD-like96 interaction.

The decomposition of the van der Waals contribution is shown as a contour plot. The horizontal axis represents the amino acid sequence of the cAD-like96 activation. The vertical axis represents snapshots at 1 ns intervals from the four aMD simulations. The ΔG value of the van der Waals contribution of each residue at each time point is color-coded according to the scale shown (substantial contributions to ΔG are green and dark blue). The data derived from independent simulations (indicated on the left; aMD_no1 is represented by frames 1–1000, aMD_no2 by frames 1001–2000 etc.) are shown on the same plot to facilitate the detection of constant and variable features. Residues making significant energetic contributions are highlighted by a red-dotted line aligned to the amino acid sequence.