Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure

Valentina D 'Atri 1 Massimiliano Porrini 1 Frédéric Rosu 2 Valérie Gabelica 1, *
* Auteur correspondant
1 ARN : régulations naturelle et artificielle
2 Soutien à la Recherche de l'Institut Européen de Chimie Biologique
Abstract : Ion mobility spectrometry experiments allow the mass spectrometrist to determine an ion's rotationally averaged collision cross section Ω EXP. Molecular modelling is used to visualize what ion three-dimensional structure(s) is(are) compatible with the experiment. The collision cross sections of candidate molecular models have to be calculated, and the resulting Ω CALC are compared with the experimental data. Researchers who want to apply this strategy to a new type of molecule face many questions: (1) What experimental error is associated with Ω EXP determination, and how to estimate it (in particular when using a calibration for traveling wave ion guides)? (2) How to generate plausible 3D models in the gas phase? (3) Different collision cross section calculation models exist, which have been developed for other analytes than mine. Which one(s) can I apply to my systems? To apply ion mobility spectrometry to nucleic acid structural characterization, we explored each of these questions using a rigid structure which we know is preserved in the gas phase: the tetramolecular G-quadruplex [dTGGGGT] 4 , and we will present these detailed investigation in this tutorial.
Keywords : structure collision cross section simulations ion mobility spectrometry gas-phase ion structure G-quadruplex DNA molecular modeling nucleic acids
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Article dans une revue
Journal of Mass Spectrometry, Wiley-Blackwell, 2015, 50 (5), pp.711-726. 〈10.1002/jms.3590〉
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Contributeur : Valérie Gabelica <>
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Dernière modification le : jeudi 11 janvier 2018 - 06:25:48
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Valentina D 'Atri, Massimiliano Porrini, Frédéric Rosu, Valérie Gabelica. Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure. Journal of Mass Spectrometry, Wiley-Blackwell, 2015, 50 (5), pp.711-726. 〈10.1002/jms.3590〉. 〈inserm-01146158〉

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