Fig. 4
From: Exploration of charge states of balanol analogues acting as ATP-competitive inhibitors in kinases
a Trajectory of \( \Delta {G}_{MMGBSA}^{{}^{\circ}} \) of PKCε-bound balanol analogues in charge state combinations II and III and b the respective correlation coefficients to experimental binding energy over 100 ns of MD simulations. Row labels (II, and III) indicate charge state combinations. Each data point in a was obtained from a 10-ns sliding window every 10 ns. Error bars in a were obtained from \( \Delta {G}_{MMGBSA}^{{}^{\circ}} \) calculations of 100 snapshots within 10 ns trajectory. Error bars in b were derived from the errors of experimental K d values