Mapping Conformational Pathways between known Functional Protein States

机译：在已知功能蛋白质状态之间映射构象途径

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Understanding and elucidating the conformational rearrangements that protein systems undergo to transition between different functional states is an important but challenging problem in computational biology [1]. Wetlab techniques allow resolving representative structures of a protein's functional states but rarely provide the microscopic picture of transition trajectories connecting these states. While computational methods based on Molecular Dynamics in principle offer to incorporate dynamics and obtain transition trajectories, the computational complexity of the problem results in impractical running times. Foregoing dynamics allows computing conformational paths in an efficient manner. MD-based techniques can be employed to map conformational paths to actual transition trajectories [1].

机译：理解和阐明蛋白质系统在不同功能状态之间经历过渡的构象重排是计算生物学中的重要而挑战性的问题[1]。 Wetlab技术允许解决蛋白质的功能状态的代表性结构，但很少提供连接这些状态的过渡轨迹的微观图像。虽然基于分子动力学的计算方法原则上要约入，但是问题的计算复杂性导致不切实际的运行时间。上述动态允许以有效的方式计算构象路径。可以采用基于MD的技术来将构象路径映射到实际的转换轨迹[1]。

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《International Conference on Bioinformatics and Biomedicine Workshops》|2012年||共1页
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Kevin Molloy; Amarda Shehu;
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中图分类 R318-532;
关键词
Functional; Protein; States;

机译：功能;蛋白质;状态;

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专利

1. Trifunctional cross-linker for mapping protein-protein interaction networks and comparing protein conformational states [J] . Dan Tan, Qiang Li, Mei-Jun Zhang, eLife journal . 2016,第april期

机译：三功能交联剂，用于绘制蛋白质-蛋白质相互作用网络并比较蛋白质构象状态
2. Computational Mapping of the Conformational Transitions in Agonist Selective Pathways of a G-Protein Coupled Receptor [J] . Supriyo Bhattacharya, Nagarajan Vaidehi Journal of the American Chemical Society . 2010,第14期

机译：G蛋白偶联受体激动剂选择性途径构象转变的计算映射。
3. Computational Mapping of the Conformational Transitions in Agonist Selective Pathways of a G-Protein Coupled Receptor [J] . Supriyo Bhattacharya and Nagarajan Vaidehi Journal of the American Chemical Society . 2010,第14期

机译：G蛋白偶联受体激动剂选择性途径构象转变的计算映射。
4. Mapping conformational pathways between known functional protein states [C] . Molloy Kevin, Shehu Amarda 2012 IEEE International Conference on Bioinformatics and Biomedicine Workshops. . 2012

机译：映射已知功能蛋白状态之间的构象途径
5. Protein structure prediction and conformational transitions. I. Improvement of protein secondary structure prediction. II. Pathways of conformational transition originating in phosphorylation: A study of CDK2 using targeted molecular dynamics and coarse grained models [D] . Cheng, Haitao 2009

机译：蛋白质结构预测和构象过渡。 I.改善蛋白质二级结构预测。 II。源于磷酸化的构象过渡的途径：使用靶分子动力学和粗粒模型的CDK2研究
6. Trifunctional cross-linker for mapping protein-protein interaction networks and comparing protein conformational states [O] . Dan Tan, Qiang Li, Mei-Jun Zhang, 2016

机译：三功能交联剂用于绘制蛋白质-蛋白质相互作用网络并比较蛋白质构象状态
7. Global mapping of nucleic acid conformational space: dinucleoside monophosphate conformations and transition pathways among conformational classes [O] . G. E. Sims 2003

机译：全球核酸构象空间的映射：硫核苷一致性综合构象和转换途径

Mapping Conformational Pathways between known Functional Protein States

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