All-Atom Four-Body Knowledge-Based Statistical Potentials to Distinguish Native Protein Structures from Nonnative Folds

Figure 5

Scatter plots of experimental versus calculated binding energy for (a) twenty-five HIV-1 protease-inhibitor complexes culled by Jenwitheesuk and Samudrala [25] and (b) a larger set of 140 such complexes which include the initial twenty-five, with the remainder obtained by searching the Binding MOAD database [26, 27]. Both experimental binding energies and crystallographic structures are available for these complexes, and the latter were required for calculating binding energy () as outlined in the text and in Figure 4.

(a)

(b)