Binding free energies of wild-type and mutant A-FABP to inhibitors calculated by the SIE method^a.

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.a 所有能量的单位均为千卡·摩尔⁻¹（kcal·mol⁻¹）； b ΔEnergy = 复合物能量 – 脂肪细胞型脂肪酸结合蛋白（A-FABP）能量 – 抑制剂能量； 实验结合自由能ΔG_exp 源自参考文献（Barf等，2009）中的实验值，通过公式 ΔG ≈ –RTlnIC₅₀ 计算得到； ΔΔG_bind = ΔG_mutant – ΔG_complex。