Fig. 3
From: Exploration of charge states of balanol analogues acting as ATP-competitive inhibitors in kinases
a Trajectory of \( \Delta {G}_{MMGBSA}^{{}^{\circ}} \) of PKA-bound balanol analogues in charge state combination III and b the correlation coefficients to experimental binding energy over 100Â ns of MD simulations. Each data point in a was obtained from a 10-ns sliding window every 10Â ns. Error bars in a were obtained from \( \Delta {G}_{MMGBSA}^{{}^{\circ}} \) calculations of 100 snapshots within 10Â ns trajectory. Error bars in b were derived from the errors of experimental K d values