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Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology

Allison, Timothy M.; Barran, Perdita; Cianférani, Sarah; Degiacomi, Matteo T.; Gabelica, Valérie; Grandori, Rita; Marklund, Erik G.; Menneteau, Thomas; Migas, Lukasz G.; Politis, Argyris; Sharon, Michal; Sobott, Frank; Thalassinos, Konstantinos; Benesch, Justin L.P.

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Authors

Timothy M. Allison

Perdita Barran

Sarah Cianférani

Valérie Gabelica

Rita Grandori

Erik G. Marklund

Thomas Menneteau

Lukasz G. Migas

Argyris Politis

Michal Sharon

Frank Sobott

Konstantinos Thalassinos

Justin L.P. Benesch



Abstract

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.

Citation

Allison, T. M., Barran, P., Cianférani, S., Degiacomi, M. T., Gabelica, V., Grandori, R., …Benesch, J. L. (2020). Computational Strategies and Challenges for Using Native Ion Mobility Mass Spectrometry in Biophysics and Structural Biology. Analytical Chemistry, 92(16), 10872-10880. https://doi.org/10.1021/acs.analchem.9b05791

Journal Article Type Article
Acceptance Date Jul 15, 2020
Online Publication Date Jul 15, 2020
Publication Date 2020-08
Deposit Date Aug 11, 2020
Publicly Available Date Jul 15, 2021
Journal Analytical Chemistry
Print ISSN 0003-2700
Electronic ISSN 1520-6882
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 92
Issue 16
Pages 10872-10880
DOI https://doi.org/10.1021/acs.analchem.9b05791

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Analytical chemistry copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.analchem.9b05791





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