Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein

<div>Molecular docking results: superposition of the predicted conformation (shown in magenta) and the native conformation (shown in green). (a) LRDPSO docking method and (b) LGA docking method.</div>

Computational and Mathematical Methods in Medicine

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Figure 2: Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein 

Figure 2 | Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein 