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利用基于NAMD的自由能微扰方法(free energy perturbation,FEP)计算了α-环糊精与4种氨基酸对映体的相对结合自由能。结果表明：计算结果与实验结果可得到相同的结论,即α-环糊精对L型氨基酸具有较高的选择性,且识别能力的顺序与实验结果也基本一致。因此,相对结合自由能计算可作为α-环糊精对氨基酸对映体手性识别的依据。
The free energy perturbation method (free energy perturbation, FEP) based on NAMD was used to calculate the relative binding free energy of α-cyclodextrin and four amino acid enantiomers. The results show that the calculated results agree well with the experimental results, that is, α-cyclodextrin has a high selectivity for L-amino acids, and the sequence of recognition ability is in good agreement with the experimental results. Therefore, the relative binding free energy calculation can be used as a basis for the chiral recognition of amino acid enantiomers by α-cyclodextrin.