中文摘要：

采用密度泛函理论(DFT)方法,在B3LYP/6-311+G(d,p)水平上对抗流感药物帕拉米韦进行了计算研究.优化得到了帕拉米韦分子的稳定几何构型,计算了分子的键长、键角、二面角等参数,并对其进行了自然电荷分析和前线轨道分析.以H2O为溶剂研究了溶剂效应对帕拉米韦分子空间结构的影响.理论模拟了帕拉米韦分子在气相和水溶液中的红外光谱,为进一步实验工作提供了理论信息.

英文摘要：

The peramivir molecule is investigated using density functional theory (DFT) method at B3LYP/6-311+G( d, p) level. The stable geometric configuration of peramivir molecule is obtained. The geometric parameters, such as molecular bond lengths, bond angles, and dihedral angles, are calculated. NBO charge analysis and fron-tier molecular orbital analysis are also performed. The solvent effect of the steric structure of peramivir molecule is investigated using H2 O as solvent. In addition, the infrared spectroscopy of peramivir molecule both in gas and in water is simulated. The present results provide theoretical information for further experimental studies.