Figure 4.

Electrostatic scores for the apo (blue), half-saturated (green), and fully saturated holo (red) states averaged over quadruplicate simulations. Results are given assuming partial charges of −0.51 and −0.76 on side-chain and backbone oxygens (A) versus uniform charges of −0.51 for both oxygen types (B). Vertical error bars indicate the mean ± SD of the eight electrostatic scores for two protein chains and four simulation runs. The higher density of coordinating oxygens and more negative partial charges in the cEF hand yield more stabilizing scores than for the pEF hand. To see this figure in color, go online.