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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >A molecular viewer for the analysis of TLS rigid-body motion in macromolecules
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A molecular viewer for the analysis of TLS rigid-body motion in macromolecules

机译：分子观众分析TLS刚体运动的大分子

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摘要

TLS (translation/libration/screw) models describe rigid-body vibrational motions of arbitrary objects. A single-group TLS model can be used to approximate the vibration of an entire protein molecule within a crystal lattice. More complex TLS models are broadly applicable to describing inter-domain and other internal vibrational modes of proteins. Such models can be derived and refined from crystallographic data, but they can also be used to describe the vibrational modes observed through other physical techniques or derived from molecular dynamics. The use of TLS models for protein motion has been relatively limited, partly because the physical meaning of the refined TLS parameters is not intuitive. Here, a molecular viewer, TLSView, is introduced using OpenGL and based on the mmLib library for describing and manipulating macromolecular structural models. This visualization tool allows an intuitive understanding of the physical significance of TLS models derived from crystallographic or other data and may be used as an interactive tool to display and interpret inter-domain or other motions in protein structural models. TLSView may also be used to prepare, analyze and validate TLS models for crystallographic refinement.
机译：TLS(翻译/振动/螺丝)模型描述任意的刚体振动运动对象。近似的振动整个蛋白质分子在晶格中。TLS模型是广泛适用于描述域间和其他内部振动模式的蛋白质。晶体中提炼出来的数据,但是他们可以也用来描述振动模式通过观察或其他物理技术来自分子动力学。蛋白质相对运动模型有限,部分原因是物理的意义精制TLS参数并不直观。分子观众,TLSView,介绍使用OpenGL和基于mmLib库描述和操纵大分子结构模型。一个直观的对物理的理解的意义源自TLS模型晶体或其他数据,并可能被用作一个互动的工具来显示和解释域间的蛋白质或其他运动结构模型。准备、分析和验证TLS模型结晶提纯。

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