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. 2006 Jul 28;91(8):2768–2777. doi: 10.1529/biophysj.106.086611

FIGURE 3.

FIGURE 3

Metadynamics calculations. Free energy (kcal/mol) associated to the final step of dehydration of the anchors' binding pockets in the CaM/M13 complex. I. Two-dimensional and II. Three-dimensional plots of the free energy as a function of the anchor coordination numbers CW-4 and CF-17, as defined in the Computational Details. The coloring scheme in I. provides the energies, in II. the values of the cost function based on the NMR restraints (8,38). In II., the 21 experimental structures deposited in the PDB are represented as black dots. III. Contribution of the methionines in the W-4 binding site, i.e., CW-4(Met)/CW-4(total). IV. Same for the F-17 binding site.