论文部分内容阅读
本文运用分子动力学方法对磷脂酶A2的自由态以及有机小分子形成的复合物进行了研究．通过模型构建分子动力学模拟得到了磷脂酶A2与配体结合的模型，与磷脂酶A2的自由态相比，其口袋更为宽松，组成口袋的残基的结构趋于稳定，但催化残基的柔性变大．研究结果为药物分子设计提供了有用的信息．
In this paper, the molecular dynamics method was used to study the free state of phospholipase A2 and the complex formed by small organic molecules. The model of phospholipase A2 binding to ligand was obtained by model building molecular dynamics simulation. Compared with the free state of phospholipase A2, its pocket is more relaxed and the structure of the pocket-forming residues tends to be stable. However, the catalytic residues The flexibility becomes larger. The results provide useful information for the design of drug molecules.