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用势能平滑搜索方法，在平滑修饰的势能面上对具有抗艾滋病毒ＨＩＶ－ｌ活性的肽Ｔ２２（［Ｔ５，１２yr,Ｌ７yr］－ＰｏｌｙＰｈｅｍｕｓｉｎ Ⅱ）骨架结构进行了全程搜索，得到该分子骨架结构在修饰势能面上的分子构象全集．用多构象优化方法，选择较适用于肽ＯＰＬＳ力场，采用ＧＢ／ＳＡ水溶剂模型，优化上述构象集，得到Ｔ２２骨架结构在水溶液中优势构象集．结果表明势能平滑搜索与多构象优化相结合的构象分析方法是解决含有环结构的柔性分子构象分析中多重最小问题的有效方法．
The potential structure of the peptide T22 ([T5, 12yr, L7yr] -PolyPhemusin Ⅱ) with anti HIV HIV-1 activity was searched through the smooth modified potential energy surface using the potential energy smoothing search method. Modification of the complete set of molecular conformations on the potential energy surface. Using the multi-conformation optimization method, we chose the OPLS force field which is more suitable for the peptide and optimized the conformation set using GB / SA water solvent model to get the conformational set of T22 skeleton structure in aqueous solution. The results show that the method of conformation analysis combining potential smoothing search and multi-conformation optimization is an effective method to solve the multiple minimum problem in the conformational analysis of flexible molecular structures with ring structures.