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Molecular level. Recently, molecular dynamics MD simulations have served as a surrogate for experi - mental approaches. These simulations model the progression of a bimolecular system at atomic resolu - tion, revealing the molecular mechanisms underlying the remarkable efficiency and selectivity of these channels
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Molecular dynamics MD 68 - 70 is widely used as a powerful simulation method in many fields of molecular modeling. In the context of docking, by moving each atom separately in the field of the rest atoms, MD simulation represents the flexibility of both the ligand and protein more effectively than other algorithms