Fig. 8. Binding poses and decomposed free energy analysis. (A and B) Binding details of the most stable states in GSK3β-L09 and GSK3β-L16 systems. Key residues and ligands are shown in ball-and-stick representation, with H-bond occupancy percentages indicated. (C) Decomposed binding free energy contributions for residues in GSK3β-L09 and GSK3β-L16 systems. The key residues refer to the top 10 positive and top 9 negative residual contributions.
