连续模型上的蛋白质分子场拓扑骨架的提取  

Detection of Active Sites of Proteins Based on a Continuous Frame

作　　者：李书蔚 方美娥[1] LI Shuwei;FANG Meie(School of Computer,Hangzhou Dianzi University,Hangzhou Zhejiang 310018,China)

机构地区：[1]杭州电子科技大学计算机学院,浙江杭州310018

出　　处：《杭州电子科技大学学报（自然科学版）》2018年第1期54-58,共5页Journal of Hangzhou Dianzi University：Natural Sciences

基　　金：国家自然科学基金资助项目(61272032);浙江省自然科学基金资助项目(LY17F020025)

摘　　要：提出了连续框架下通过蛋白质分子场建模、特征提取及拓扑分析来提取蛋白质分子场骨架的方法。将蛋白质分子场视为3D标量数据场,首先为数据场建立连续模型,提取其特征点,然后从鞍点出发绘制2-鞍点到极大值点的积分曲线,获得光滑性好、精度较高的分子场拓扑骨架,最后以HIV-1型蛋白为例,与离散框架下提取结果比较,验证了方法的有效性。This paper proposes a method detecting active sites of proteins by extracting features of molecular fields of proteins and evolving their isosurfaces.In this process,the fields of proteins are regarded as 3D scalar fields.First of all,a continuous model is built for the data field and critical points are extracted on the model.Then it uses the method of isosurface evolution to quickly obtain a series of isosurfaces and observe the relationship between topological changes and critical points to determine the active sites of a protein.In the end,HIV-1 protein illustrates the effectivity of this method.

关 键 词：连续模型 蛋白质 特征点 拓扑骨架 

分 类 号：TP391.4[自动化与计算机技术—计算机应用技术]