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

Table 1

Comparison of the docking energy of complexes from LRDPSO and LGA.

Complex	Binding free energy (kcal/mol)	Vdw + Hbond + desolv energy (kcal/mol)	Electrostatic energy (kcal/mol)	Intermolecular energy (kcal/mol)	Internal energy (kcal/mol)
LRDPSO docking	−16.80	−16.86	−5.61	−22.47	−2.62
LGA docking	−12.74	−14.51	−3.90	−18.40	−4.33

Vdw = van der Waals; Hbond = hydrogen bonds; desolv = desolvation.