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核心追踪:描绘电子密度特征之间的连接

Core tracing: depicting connections between features in electron density.

作者信息

Swanson S M

机构信息

Biographics Laboratory, Department of Biochemistry and Biophysics, Texas A&M University, College Station, Texas 77843-2128, USA.

出版信息

Acta Crystallogr D Biol Crystallogr. 1994 Sep 1;50(Pt 5):695-708. doi: 10.1107/S0907444994002398.

DOI:10.1107/S0907444994002398
PMID:15299367
Abstract

Core tracing is a threshold-independent method of determining connectivity (long chains of high-density values) in electron-density maps. It gives visually sparse pictures of large volumes which are useful for initial fitting and for molecular-boundary determination. New methods for visual presentation of the traces are suggested by the way that the connectivity is parameterized in terms of local connections between maxima and the saddle (lowest) points along the connecting paths. The algorithm also partitions the density into small compact volumes containing the maxima. These volumes are useful for localization and statistical analysis.

摘要

核心追踪是一种在电子密度图中确定连通性(高密度值的长链)的与阈值无关的方法。它给出了大体积的视觉上稀疏的图像,这对于初始拟合和分子边界确定很有用。根据连通性沿着连接路径在最大值和鞍点(最低点)之间的局部连接方面进行参数化的方式,提出了用于迹线视觉呈现的新方法。该算法还将密度划分为包含最大值的小紧凑体积。这些体积对于定位和统计分析很有用。

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