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关于用星状图表示蛋白质。

On representation of proteins by star-like graphs.

作者信息

Randić Milan, Zupan Jure, Vikić-Topić Drazen

机构信息

National Institute of Chemistry, Ljubljana, Slovenia.

出版信息

J Mol Graph Model. 2007 Jul;26(1):290-305. doi: 10.1016/j.jmgm.2006.12.006. Epub 2006 Dec 15.

Abstract

To arrive at graphical representations of proteins one is confronted with number of arbitrary decisions how to assign the 20 natural amino acids to equivalent or non-equivalent sites of underlying geometrical objects used for construction of their graphical representation. Here we consider representation of proteins based on generalized star graphs, which are graphs with one vertex of maximal degree in the center to which are attached other vertices of either degree one or two. The matrix representation of proteins based on star-like graphs has an important advantage in that, while its pictorial representation depends on selected assignment of amino acids to various branches of star graph, its properties do not depend on the adopted assignment of vertices to amino acids. Hence, the derived graph invariants, devoid of artifacts associated with graphical representations of biosequences, will better reflect upon the inherent properties of protein structure. We describe several graph invariants, mostly extracted from distance matrices of star-like graphs, which can serve as protein descriptors. The approach is illustrated on strand A of the human insulin.

摘要

为了得到蛋白质的图形表示,人们面临着许多任意的决策,即如何将20种天然氨基酸分配到用于构建其图形表示的基础几何对象的等价或不等价位点上。在这里,我们考虑基于广义星图的蛋白质表示,广义星图是一种在中心有一个最大度顶点的图,该顶点连接着度为一或二的其他顶点。基于星状图的蛋白质矩阵表示有一个重要优点,即虽然其图形表示取决于氨基酸到星图各分支的选定分配,但其性质并不取决于顶点到氨基酸的采用分配。因此,导出的图不变量没有与生物序列图形表示相关的伪像,将能更好地反映蛋白质结构的固有性质。我们描述了几种图不变量,大多从星状图的距离矩阵中提取,它们可以作为蛋白质描述符。该方法在人胰岛素的A链上得到了说明。

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