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Molecular self-occlusion as a means for accelerating collision cross-section calculations
Department of Chemistry, Physical & Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, Oxfordshire, OX1 3QZ, UK.ORCID iD: 0000-0002-9804-5009
2015 (English)In: International Journal of Mass Spectrometry, ISSN 1387-3806, E-ISSN 1873-2798, Vol. 386, 54-55 p.Article in journal, Letter (Refereed) Published
Abstract [en]

A recent article by Béla Paizs in the International Journal of Mass Spectrometry represents an emerging class of “data-oriented” strategies that pre-organise coordinate data to enable faster collision cross-section calculations, the latter being central for the structural interpretation of ion-mobility spectra. The lack of a closed-form expression for the collision cross-section mandates numerical integration, which risks drawing focus from mathematical inspection and thereby precluding the conception of new means to augment the integration. It can be shown from basic geometry and set theory that, within the projection approximation, molecular self-occlusion provides a “theory-oriented” avenue to more efficient collision cross-section calculations, especially when combined with data-oriented acceleration strategies. This approach is particularly suited for the study of macromolecular assemblies and for protein–protein docking, and may further structural biology applications of ion-mobility spectrometry.

Place, publisher, year, edition, pages
2015. Vol. 386, 54-55 p.
Keyword [en]
Collision cross section, Ion mobility spectrometry, Projection approximation
National Category
Analytical Chemistry Theoretical Chemistry Structural Biology
URN: urn:nbn:se:uu:diva-302814DOI: 10.1016/j.ijms.2015.06.006OAI: oai:DiVA.org:uu-302814DiVA: diva2:967760
Available from: 2016-09-09 Created: 2016-09-09 Last updated: 2016-09-16Bibliographically approved

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Publisher's full texthttp://www.sciencedirect.com/science/article/pii/S138738061500189XElectronic full text

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Marklund, Erik G.
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