Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
Description
<jats:title>Abstract</jats:title><jats:p>Ion mobility mass spectrometry (IM-MS) is a technique capable of investigating structural changes of biomolecules based on their collision cross section (CCS). Recent advances in IM-MS allow us to separate carbohydrate isomers with subtle conformational differences, but the relationship between CCS and atomic structure remains elusive. Here, we characterize conformational ensembles of gas-phase N-glycans under the electrospray ionization condition using molecular dynamics simulations with enhanced sampling. We show that the separation of CCSs between isomers reflects folding features of N-glycans, which are determined both by chemical compositions and protonation states. Providing a physicochemical basis of CCS for N-glycans helps not only to interpret IM-MS measurements but also to estimate CCSs of complex glycans.</jats:p>
Journal
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- Scientific Reports
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Scientific Reports 8 (1), 1644-, 2018-01-26
Springer Science and Business Media LLC