Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
PublisherNature Publishing Group
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AbstractIon 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. Copyright 2018 The Author(s).
SponsorsTis research was supported in part by the RIKEN basic science interdisciplinary research projects (molecular systems research, iTHES, and integrated lipidology research), MEXT Grant-in-Aid for Scientifc Research on Innovative Areas Grant Number 26119006 (to Y.S.), and MEXT/JSPS KAKENHI Grant Number 26220807 (to Y.S.), 25330358 and 16K00415 (to S.R.), JP16H00811 (to E.M.), 25460054 and 16H04758 (to Y.Y), NIH grant number GM070855 (to A.D.M.), Center of innovation Program from Japan Science and Technology Agency, JST (to Y. S.). This research used the computational resources of the HPCI system provided by the University of Tokyo through the HPCI System Research Project (Project ID: hp140157, hp150060, hp150233, hp160207, hp170115, and hp170254), the RIKEN Integrated Cluster of Clusters (RICC), and MEXT SPIRE Supercomputational Life Science (SCLS).
Identifier to cite or link to this itemhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85041125306&doi=10.1038%2fs41598-018-20012-0&partnerID=40&md5=b9971d426883f9ddd779a104e622a37c; http://hdl.handle.net/10713/9282