为分析和解释2个小分子抑制剂ADS-J1和ADS-J2与艾滋病病毒蛋白gp41的抑制机理,通过采用理论计算的方式把抑制剂和gp41蛋白疏水性空穴对接,得到了可能的结合方式,并通过采用分子动力学和MM/PBSA相结合的方法,确定蛋白质和抑制剂的具体结合方式和结合自由能,并且获得了抑制剂和蛋白的精确结合构型和相互作用力,明确了抑制剂和蛋白质之间的抑制机理.理论研究证实了相关实验的推测,并且为以后设计新型的gp41小分子抑制剂提供了良好的基础. In order to analyze and explain the inhibitory mechanism of two small molecule inhibitors, ADS-J1 and ADS-J2, and the HIV protein gp41, possible binding modes were obtained by docking the inhibitor with the hydrophobic hole of gp41 protein by theoretical calculation , And by means of a combination of molecular dynamics and MM / PBSA, the specific binding modes and free energy of binding of proteins and inhibitors were determined, and the exact binding configuration and interaction force of inhibitors and proteins were obtained, and the inhibition Inhibition mechanism between agent and protein.The theoretical study confirmed the speculation of relevant experiments and provided a good foundation for the future design of novel gp41 small molecule inhibitors.