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Journal articles
Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure
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.
Cited literature [4 references]
https://www.hal.inserm.fr/inserm-01146158
Contributor : Valérie Gabelica <>
Submitted on : Monday, April 27, 2015 - 5:32:09 PM
Last modification on : Thursday, January 11, 2018 - 6:25:48 AM
Long-term archiving on: : Wednesday, April 19, 2017 - 7:54:14 AM
Contributor : Valérie Gabelica <>
Submitted on : Monday, April 27, 2015 - 5:32:09 PM
Last modification on : Thursday, January 11, 2018 - 6:25:48 AM
Long-term archiving on: : Wednesday, April 19, 2017 - 7:54:14 AM
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- Supporting information + suppl. Figs S1-S5_JMS 2015.pdf Files produced by the author(s)