Profiling Charge Complementarity and Selectivity for Binding at the Protein Surface
Biophys. J.
Sulea and Purisima 84 (5): 2883.
Supplemental File
Figure S1. Robustness of calculation results with respect to R-cutoff, the extent of the shape-adaptable probe-ligand around its "center." a) Optimal charge (in e units). b)Charge selectivity, Sq (in units of kcal/mol per 1 e deviation from the constrained optimal charge value). Correlation plots are given between results obtained with an R-cutoff of 4.0 &[Aring] (presented throughout the paper) and those obtained with an R-cutoff of 2.0 &[Aring], 3.0 &[Aring], and 5.0 &[Aring].
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