School of Physical and Chemical Sciences, Biomolecular Interaction Centre, University of Canterbury, Christchurch 8140, New Zealand.
Michael Barber Centre for Collaborative Mass Spectrometry, Manchester Institute of Biotechnology, School of Chemistry, University of Manchester, Manchester M1 7DN, United Kingdom.
Anal Chem. 2020 Aug 18;92(16):10872-10880. doi: 10.1021/acs.analchem.9b05791. Epub 2020 Jul 29.
Native mass spectrometry (MS) allows the interrogation of structural aspects of macromolecules in the gas phase, under the premise of having initially maintained their solution-phase noncovalent interactions intact. In the more than 25 years since the first reports, the utility of native MS has become well established in the structural biology community. The experimental and technological advances during this time have been rapid, resulting in dramatic increases in sensitivity, mass range, resolution, and complexity of possible experiments. As experimental methods have improved, there have been accompanying developments in computational approaches for analyzing and exploiting the profusion of MS data in a structural and biophysical context. In this perspective, we consider the computational strategies currently being employed by the community, aspects of best practice, and the challenges that remain to be addressed. Our perspective is based on discussions within the European Cooperation in Science and Technology Action on Native Mass Spectrometry and Related Methods for Structural Biology (EU COST Action BM1403), which involved participants from across Europe and North America. It is intended not as an in-depth review but instead to provide an accessible introduction to and overview of the topic-to inform newcomers to the field and stimulate discussions in the community about addressing existing challenges. Our complementary perspective (http://dx.doi.org/10.1021/acs.analchem.9b05792) focuses on software tools available to help researchers tackle some of the challenges enumerated here.
天然质谱（MS）允许在最初保持其溶液相非共价相互作用完整的前提下，在气相中询问大分子的结构方面。自第一篇报道以来的 25 多年中，天然 MS 在结构生物学界中的实用性已得到充分证实。在此期间，实验和技术进步迅速，导致灵敏度，质量范围，分辨率和可能实验的复杂性都有了显著提高。随着实验方法的改进，在结构和生物物理背景下分析和利用丰富的 MS 数据的计算方法也得到了相应的发展。在本文中，我们考虑了该领域中当前使用的计算策略，最佳实践的各个方面以及仍需解决的挑战。我们的观点是基于欧洲科学与技术合作Native Mass Spectrometry 和相关方法在结构生物学方面的行动（EU COST Action BM1403）中的讨论，该行动涉及来自欧洲和北美的参与者。它不是深入的评论，而是旨在提供对该主题的可访问介绍和概述，以告知该领域的新手，并激发社区中有关解决现有挑战的讨论。我们的互补观点（http://dx.doi.org/10.1021/acs.analchem.9b05792）侧重于提供帮助研究人员解决此处列举的一些挑战的软件工具。
