期刊
SCIENTIFIC REPORTS
卷 8, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/s41598-018-20012-0
关键词
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资金
- RIKEN basic science interdisciplinary research projects (molecular systems research, iTHES, and integrated lipidology research)
- MEXT [26119006]
- MEXT/JSPS KAKENHI [26220807, 25330358, 16K00415, JP16H00811, 25460054, 16H04758]
- NIH [GM070855]
- Center of innovation Program from Japan Science and Technology Agency, JST
- University of Tokyo through the HPCI System Research Project [hp140157, hp150060, hp150233, hp160207, hp170115, hp170254]
- Grants-in-Aid for Scientific Research [16K00415] Funding Source: KAKEN
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM070855] Funding Source: NIH RePORTER
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.
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