中文摘要：

阐述了利用LevelSet模型抽取并分析蛋白质分子场特征方面的工作．从蛋白质分子结构出发，基于分子力学和分子动力学理论计算得到蕴含丰富生化信息的分子场数据；设计了一种有效的LevelSet模型揭示分子场能量突变区域；进而构造体特征函数，抽取并分析LevelSet曲面的拓扑结构特征；最后对同一蛋白质不同状态下的LevelSet曲面进行多属性比对．采用文中方法可成功地抽取蛋白质分子场的重要特征，所抽取的特征与已有生物学结论一致，如DPS蛋白质与铁离子结合的空腔区域、HIV-1蛋白酶内部的水分子排出通道，以及HIV-1蛋白酶在水溶液中进行SMD模拟时的生物活性变化等．

英文摘要：

This paper introduces the research on the feature extraction and analysis of molecular field with level set methods. We evaluate the molecular field of a protein according to the molecular mechanics and molecular dynamic mechanics; then develop a novel variational formulation of the geometric active contour to extract the feature of molecular field; and propose a volume feature extraction function to detect the topological features imbedded in the level set surfaces; Finally, we explore multiple attributes on the level set surface to study the progression of a molecular field. Initial results on some typical protein molecules reveals their active region inside, such as the escape route of water molecules hidden in the HIV-1 protease, the internal cavity of the DPS protein for the iron atom＇s entry or deposition, and the molecular activity of HIV-1 protease in water during SMD process can be successfully found, which are in accordance with biological experiments.