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The interpretation of protein structures based on graph theory and contact map

机译:基于图论和接触图的蛋白质结构解释

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Purpose: The analysis of a protein’s structure allowing detailed exploration of the protein’s biological function is one of the most challenging problems in bioinformatics. There are efficient algorithms to calculate main properties of a protein structure, such as packing density, buried or surface residues, and accessible surface area. But these algorithms need the three-dimensional (3D) coordinates of the proteins.Methods: We used the contact map of a protein to construct a graph. By considering several features of the corresponding graph, we proposed some algorithms to discuss the above-mentioned properties of a protein. We also introduced a new measure for the hydrophobicity of an amino acid by defining an average degree for the amino acid as a vertex on the graph.Results: We compared our results with those obtained by some other existing algorithms. We found strong correlations between the popular methods, which use 3D coordinates, and our methods, which only use a predicted contact map.Conclusion: Many features of a protein can be predicted without having 3D coordinates, based on the contact map of the protein. The programs are freely available from http://www.bioinf.cs.ipm.ir/softwares/asa/asa.rar.
机译:目的:对蛋白质结构进行分析以详细探究蛋白质的生物学功能是生物信息学中最具挑战性的问题之一。有有效的算法可以计算蛋白质结构的主要属性,例如堆积密度,掩埋或表面残留以及可及的表面积。但是这些算法都需要蛋白质的三维(3D)坐标。方法:我们使用蛋白质的接触图来构建图。通过考虑相应图的几个特征,我们提出了一些算法来讨论蛋白质的上述特性。通过在图上定义氨基酸的平均度,我们还引入了一种测量氨基酸疏水性的新方法。结果:我们将结果与通过其他现有算法获得的结果进行了比较。我们发现流行的使用3D坐标的方法与仅使用预测的接触图的方法之间具有很强的相关性。结论:基于蛋白质的接触图,无需3D坐标就可以预测蛋白质的许多特征。这些程序可从http://www.bioinf.cs.ipm.ir/softwares/asa/asa.rar免费获得。

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