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A Real-Time All-Atom Structural Search Engine for Proteins

机译:蛋白质的实时全原子结构搜索引擎

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摘要

Protein designers use a wide variety of software tools for de novo design, yet their repertoire still lacks a fast and interactive all-atom search engine. To solve this, we have built the Suns program: a real-time, atomic search engine integrated into the PyMOL molecular visualization system. Users build atomic-level structural search queries within PyMOL and receive a stream of search results aligned to their query within a few seconds. This instant feedback cycle enables a new “designability”-inspired approach to protein design where the designer searches for and interactively incorporates native-like fragments from proven protein structures. We demonstrate the use of Suns to interactively build protein motifs, tertiary interactions, and to identify scaffolds compatible with hot-spot residues. The official web site and installer are located at http://www.degradolab.org/suns/ and the source code is hosted at https://github.com/godotgildor/Suns (PyMOL plugin, BSD license), https://github.com/Gabriel439/suns-cmd (command line client, BSD license), and https://github.com/Gabriel439/suns-search (search engine server, GPLv2 license).
机译:蛋白质设计人员使用各种各样的软件工具进行从头设计,但他们的曲目仍然缺少快速且交互式的全原子搜索引擎。为了解决这个问题,我们构建了Suns程序:一个集成到PyMOL分子可视化系统中的实时原子搜索引擎。用户在PyMOL中构建原子级结构搜索查询,并在几秒钟内收到与其查询对齐的搜索结果流。这种即时的反馈周期为蛋白质设计提供了一种新的“可设计性”灵感方法,设计人员可以从经过验证的蛋白质结构中搜索并交互整合类似天然的片段。我们演示了使用太阳互动地建立蛋白质基序,第三级的相互作用,并确定与热点残基兼容的支架。官方网站和安装程序位于http://www.degradolab.org/suns/上,源代码位于https://github.com/godotgildor/Suns(PyMOL插件,BSD许可证),https:/ /github.com/Gabriel439/suns-cmd(命令行客户端,BSD许可证)和https://github.com/Gabriel439/suns-search(搜索引擎服务器,GPLv2许可证)。

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