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

<div>Plot of salt bridge changes in the binding domain as a function of time. (a) Salt bridge ASP419-LYS1 changes in the LRDPSO-docked complex during the simulation from 400 K to 600 K; (b) salt bridge GLU229-LYS3 changes in the LRDPSO-docked complex during the simulation from 400 K to 600 K; (c) comparison plot of salt bridge ASP419-LYS1 in both complexes during the 600 K simulation.</div>

Computational and Mathematical Methods in Medicine

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Figure 5

Figure 5: Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein 

Figure 5 | Insights into the Molecular Mechanisms of Protein-Ligand Interactions by Molecular Docking and Molecular Dynamics Simulation: A Case of Oligopeptide Binding Protein 