Abstract:
: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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Re S,Watabe S,Nishima W,Muneyuki E,Yamaguchi Y,MacKerell AD Jr,Sugita Ydoi
10.1038/s41598-018-20012-0subject
Has Abstractpub_date
2018-01-26 00:00:00pages
1644issue
1issn
2045-2322pii
10.1038/s41598-018-20012-0journal_volume
8pub_type
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