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Besides, energy dissociation component analysis revealed the contribution of G Bind Coulomb (Coulomb energy) and G Bind vdW (Van der Waals interaction energy) to the stability of the complex while G Bind Covalent (Covalent energy) and G Bind Solv GB (Generalized Born electrostatic solvation energy) tends to separate the interacting receptor and ligand in both the docked complexes and during MD simulation (Table S3, Fig

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