Additional file 1: Figure S1. of Exploration of charge states of balanol analogues acting as ATP-competitive inhibitors in kinases

A. Trajectory of ∆ G MMGBSA ° $$ \Delta {G}_{MMGBSA}^{{}^{\circ}} $$ of balanol analogues in charge state combination I to PKA and B. The respective correlation coefficients to experimental binding energy over 100 ns of MD simulations. Each data point in A  was obtained from a 10-ns sliding window every 10 ns. Error bars in A  were obtained from ∆ G MMGBSA ° $$ \Delta {G}_{MMGBSA}^{{}^{\circ}} $$ calculations of 100 snapshots within 10 ns trajectory. Error bars in B  were derived from the errors of experimental K d values. (PDF 298 kb)