Molecular Dynamics Simulations of A27S and K120A Mutated PTP1B Reveals Selective Binding of the Bidentate Inhibitor

<div>(a) Differences in binding free energies of important residues calculated by the MM-PBSA alanine scanning method. (b) Comparison of hydrogen bond occupancy of important residues during MD simulations.</div>

BioMed Research International

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Figure 6

Figure 6: Molecular Dynamics Simulations of A27S and K120A Mutated PTP1B Reveals Selective Binding of the Bidentate Inhibitor 