WHEATSHEAF: an algorithm to average protein structure ensembles.

Thomas D; Pastore A

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WHEATSHEAF: an algorithm to average protein structure ensembles.

机译：来译:算法平均蛋白质结构集合体。

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摘要

A new algorithm is described that forms a single structure representative of ensembles of structures from files in the format used by the Protein Data Bank. A first attempt is made by averaging in the space spanned by bond lengths, inter-bond rotations and symmetry-multiplied dihedral rotations. This normally produces well formed regular secondary-structure elements, but the intervening less well ordered regions are often distorted because of the invalidity of averaging large rotations about divergent axes. For this reason, the algorithm includes a second stage that pulls the interatomic distances towards more fully representative values. Results produced by this method have proved better as judged by conventional quality checks than any input structure in nearly all cases tested so far, especially for the backbone, and much better than those produced by commonly used alternative methods.

机译：描述了一种新的算法,形式单一结构代表的集合体结构使用的格式的文件蛋白质数据银行。平均在由债券的长度,张成的空间inter-bond旋转和symmetry-multiplied有两个平面的旋转。形成常规二级结构元素,但是其间的不那么有序的区域经常扭曲的无效平均大不同的轴旋转。由于这个原因,该算法包括一个第二阶段,把原子间的距离向更充分地代表值。由这种方法证明了更好根据比常规质量检查输入结构在几乎所有情况下测试远,特别是骨干,好多了比由常用的替代方法。

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《Acta crystallographica.Section D. Biological crystallography》 |2005年第1期|112-116|共5页
作者
Thomas D; Pastore A;
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作者单位

Biological NMR Unit, Institute for Clinical Research, University of Birmingham Medical School, Birmingham B15 2TT, England.;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
Ensembles; invalidity; algorithmsProtein Structureaveragingquality reviewRotationsalternative methodscrop rotationBOND ROTATION;

机译：集algorithmsProtein伤残;StructureaveragingqualityreviewRotationsalternative methodscroprotationBOND旋转;

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WHEATSHEAF: an algorithm to average protein structure ensembles.

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