Figure 2:

Illustration of the force field parameterization algorithm on a single protein, R15. (A) Comparison between the mean experimental value (black, dashed) for R_g and probability distributions obtained from simulating the hydrophobic scale model (U_HPS(r), blue), the maximum entropy optimized model (U_ME(r), orange), and MOFF for this specific protein (U_R15(r), green). (B) Correlation between contact energies obtained from linear fitting $\left(\sum _{I,J}{ϵ}_{IJ}\left[{\mathcal{C}}_{IJ}\left(r_m\right)-{\mathcal{C}}_{IJ}^{\text{exp}}\right]\right)$ and the original maximum entropy biasing energy $\left(\alpha \left[R_g\left(r_m\right)-R_g^{\text{exp}}\right]\right)$. The diagonal line (orange) is provided as a guide to the eye.