Binding free energies of wild-type and mutant A-FABP to inhibitors calculated by the SIE methoda.
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aAll energies are in kcal·mol−1,bΔEnergy = Energycomplex–EnergyA-FABP–Energyinhibitor,ΔGexp were derived from the experimental values in Ref (Barf et al. 2009) using the equation ΔG≈–RTlnIC50,ΔΔGbind = ΔGmutant–ΔGcomplex.
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2015-12-02
