Department of Chemistry - BMC, Uppsala University, Box 576, 75 123, Uppsala, Sweden.
Department of Chemistry, Chemistry Research Laboratory, University of Oxford, Mansfield Road, Oxford, OX1 3TA, United Kingdom.
Curr Opin Struct Biol. 2019 Feb;54:50-58. doi: 10.1016/j.sbi.2018.12.011. Epub 2019 Feb 8.
Structural dynamics underpin biological function at the molecular level, yet many biophysical and structural biology approaches give only a static or averaged view of proteins. Native mass spectrometry yields spectra of the many states and interactions in the structural ensemble, but its spatial resolution is limited. Conversely, molecular dynamics simulations are innately high-resolution, but have a limited capacity for exploring all structural possibilities. The two techniques hence differ fundamentally in the information they provide, returning data that reflect different length scales and time scales, making them natural bedfellows. Here we discuss how the combination of native mass spectrometry with molecular dynamics simulations is enabling unprecedented insights into a range of biological questions by interrogating the motions of proteins, their assemblies, and interactions.
结构动力学是分子水平上生物学功能的基础，但许多生物物理和结构生物学方法只能提供蛋白质的静态或平均视图。天然质谱法可以获得结构组合中许多状态和相互作用的光谱，但空间分辨率有限。相反，分子动力学模拟本质上具有高分辨率，但探索所有结构可能性的能力有限。因此，这两种技术在提供的信息方面存在根本差异，它们提供的数据反映了不同的尺度和时间尺度，使它们成为天然的合作伙伴。在这里，我们讨论了通过询问蛋白质、它们的组装体和相互作用的运动，将天然质谱法与分子动力学模拟相结合如何能够以前所未有的方式洞察一系列生物学问题。
