Molecular dynamics based methods for the computation of standard binding free energies and binding selectivity of inhibitors of proteins of pharmaceutical interest (original) (raw)

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THE JOURNAL OF PHYSICAL CHEMISTRY SOFT CONDENSED MATTER AND BIOPHYSICAL CHEMISTRY B Computation of the Binding Free Energy of a Ligand to a Protein Using the Double Decoupling Method (see page XA) Computations of Standard Binding Free Energies with Molecular Dynamics Simulations

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