Department of Chemistry, King's College London, London SE1 1DB, UK.
Institute for Environment, Health and Safety, Microbiology Unit, SCK•CEN, Mol 2600, Belgium.
Bioinformatics. 2021 Apr 19;37(2):270-272. doi: 10.1093/bioinformatics/btaa677.
Hydrogen deuterium exchange mass spectrometry (HDX-MS) is becoming increasing routine for monitoring changes in the structural dynamics of proteins. Differential HDX-MS allows comparison of protein states, such as in the absence or presence of a ligand. This can be used to attribute changes in conformation to binding events, allowing the mapping of entire conformational networks. As such, the number of necessary cross-state comparisons quickly increases as additional states are introduced to the system of study. There are currently very few software packages available that offer quick and informative comparison of HDX-MS datasets and even fewer which offer statistical analysis and advanced visualization. Following the feedback from our original software Deuteros, we present Deuteros 2.0 which has been redesigned from the ground up to fulfill a greater role in the HDX-MS analysis pipeline. Deuteros 2.0 features a repertoire of facilities for back exchange correction, data summarization, peptide-level statistical analysis and advanced data plotting features.
Deuteros 2.0 can be downloaded for both Windows and MacOS from https://github.com/andymlau/Deuteros_2.0 under the Apache 2.0 license.
氢氘交换质谱（HDX-MS）技术正日益成为监测蛋白质结构动力学变化的常规手段。差异 HDX-MS 允许比较蛋白质状态，例如在没有或存在配体的情况下。这可用于将构象变化归因于结合事件，从而可以绘制整个构象网络。因此，随着向研究系统中引入更多状态，进行必要的状态间比较的数量迅速增加。目前，提供快速和信息丰富的 HDX-MS 数据集比较的软件包很少，提供统计分析和高级可视化的软件包更少。在收到我们最初的软件 Deuteros 的反馈后，我们推出了从头开始重新设计的 Deuteros 2.0，以在 HDX-MS 分析管道中发挥更大的作用。Deuteros 2.0 具有一系列用于反向交换校正、数据汇总、肽级统计分析和高级数据绘图功能的设施。
Deuteros 2.0 可在 Windows 和 MacOS 上从 https://github.com/andymlau/Deuteros_2.0 下载，许可证为 Apache 2.0。
