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可视化自动化大分子模型构建。

Visual automated macromolecular model building.

作者信息

Langer Gerrit G, Hazledine Saul, Wiegels Tim, Carolan Ciaran, Lamzin Victor S

机构信息

European Molecular Biology Laboratory, c/o DESY, Hamburg, Germany.

出版信息

Acta Crystallogr D Biol Crystallogr. 2013 Apr;69(Pt 4):635-41. doi: 10.1107/S0907444913000565. Epub 2013 Mar 14.

Abstract

Automated model-building software aims at the objective interpretation of crystallographic diffraction data by means of the construction or completion of macromolecular models. Automated methods have rapidly gained in popularity as they are easy to use and generate reproducible and consistent results. However, the process of model building has become increasingly hidden and the user is often left to decide on how to proceed further with little feedback on what has preceded the output of the built model. Here, ArpNavigator, a molecular viewer tightly integrated into the ARP/wARP automated model-building package, is presented that directly controls model building and displays the evolving output in real time in order to make the procedure transparent to the user.

摘要

自动化模型构建软件旨在通过构建或完善大分子模型来对晶体学衍射数据进行客观解读。自动化方法因其易于使用且能产生可重复和一致的结果而迅速受到欢迎。然而,模型构建过程变得越来越不透明,用户常常只能在几乎没有关于已构建模型输出之前情况的反馈的情况下决定如何进一步推进。在此,介绍了ArpNavigator,这是一个紧密集成到ARP/wARP自动化模型构建软件包中的分子查看器,它直接控制模型构建并实时显示不断演变的输出,以便让用户清楚该过程。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/8e18/3606041/c4223e31601b/d-69-00635-fig1.jpg

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