Figure 7: Free energy profiles of the five inhibitors with PLY via the Steered Molecular Dynamics (SMD) method.
From: Insights into structure and activity of natural compound inhibitors of pneumolysin
The calculated binding free energies of the PLY-CHO (square), PLY-CAM (circle), and PLY-SIO (down triangle) complexes were higher than those of the PLY-BRA (diamond) and PLY-LAN (up triangle) complexes.
