Figure 1.

Gross pairwise errors of the canonical GB model, Eq. 2, relative to numerical PE reference, in a β-hairpin peptide from protein G. Perfect (numerical PE) effective Born radii are used. Each pair of atomic charges i and j with error in charge–charge interaction W_ij larger than 2k_BT (error in $\Delta G_{ij}^{\mathrm{el}}$ larger than 2k_BT) is shown by either a red atom–atom link (underestimation) or a blue link (overestimation). There is a total of 50 such pairs in this structure. Intensity of the color corresponds to the magnitude of the error. The peptide backbone is yellow. Molecular surface is light gray. The graphics is by GEM package.⁵⁸, ⁵⁹