Fig. 4.

Benchmarking of molecular dynamics based approach for prediction of PTMs effect on binding. A, Performance of Mechismo (Betts et al. 2017), FoldX and the MM/GBSA method presented in this work in predicting the effect of interface located phosphorylation sites on binding. Destabilizing (disabling, short dis) cases are shown in blue and stabilizing (enabling, short en) in orange, with darker shades representing predictions above the threshold for the given method. B, Precision and sensitivity of the predictions of enabling and disabling effects of interface phosphorylation sites by the three methods. Two data points for each case refer to the predicted values above/below threshold. As an ideal method has high values of both precision and sensitivity, MM/GBSA outperforms the other methods, especially in predictions of disabling effects.