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. 2016 Jun 1;23(6):413–424. doi: 10.1089/cmb.2015.0194

FIG. 3.

FIG. 3.

Total Effective Search Space predicts BWM* performance. x-axis shows TESS for each design problem using their respective cutoff and energy window. y-axis shows unpruned conformations for each design problem after DEE pruning with their respective energy window. (A) Dark green points: full ensemble with energy cutoff 0.1 kcal/mol, energy window 1 kcal/mol. Light green points: full ensemble with energy cutoff 0.2 kcal/mol, energy window 0.5 kcal/mol. The yellow triangles, orange diamonds, and red dot have x values of TESS using unpruned conformations with energy cutoff 0.1 kcal/mol, energy window 1 kcal/mol for cases where larger energy cutoffs or smaller energy windows were necessary to finish preprocessing. (B) Blue triangles: x values are TESS for calculating only the sparse ensemble (energy cutoff 0.3 kcal/mol or higher, energy window 0.5 kcal/mol). (C) Blue diamonds: x values are TESS for calculating only the sparse GMEC (energy cutoff between 0.1 and 0.5 kcal/mol, energy window 0 kcal/mol). Red cross: x value is TESS for computing the sparse GMEC of 2qcp (see text).