Fig. 2

Impacts of MD simulation time, dielectric constant and entropy on the performance of MM/GBSA and MM/PBSA. The Pearson correlation between the predicted binding free energy and the experimental data are colored from blue to red. The left panel shows the accuracy based on the effective binding free energy (enthalpy), while the right panel illustrates the results based on the total binding free energy (enthalpy + entropy). The label min corresponds to the result based on the minimized structures. For clear reading, Pearson correlation coefficient less than 0.06 was colored in blue