Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation.

52 , 59 Adapted Model 2: Extension to the Linear Response Approximation (LRA) Approach Equation 6 does not account for possible inherent ligand interaction energies with the protein in its unbound conformation, but depending on the system of interest, such preorganization energy may be significant. 60 In that case, the assumption of the linear response in the electrostatic interactions as taken in eq 6 can break down.

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