利用量子化学密度泛函理论B3LYP方法和3-21G基组对HIV-1 逆转录酶抑制剂3’-叠氮-3’-去氧胸苷（AZT）中围绕核苷键的内旋转进行了计算研究,得到内旋势能曲线.对势能曲线上各驻点,又在B3LYP/6-31G水平上进行构型全优化和频率分析计算.在计算得到的势能曲线上有两个能量相近的极小点,其中一个能量极小点对应的构型的三个重要参数（P,x,和y）与在 3’-叠氮-3’-去氧胸苷5’-三磷酸盐与HIV-1逆转录酶结合时的AZT活性构型相符. The internal rotation around the nucleoside bond in the HIV-1 reverse transcriptase inhibitor 3’-azido-3’-deoxythymidine (AZT) was performed using the B3LYP method of the quantum chemical density functional theory and the 3-21G basis set The potential energy curve of each stationary point, again in the B3LYP / 6-31G level configuration optimization and frequency analysis calculated in the potential energy curve obtained by two similar energy pole The three important parameters (P, x, and y) of the configuration of one of the small energy points correspond to those of the 3’- azido-3’-deoxythymidine 5’-triphosphate and HIV- 1 reverse transcriptase binding configuration of AZT activity consistent.