Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase

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 bet...

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Autores principales:	Suyong Re, Shigehisa Watabe, Wataru Nishima, Eiro Muneyuki, Yoshiki Yamaguchi, Alexander D. MacKerell, Yuji Sugita
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/a84010791c8642f5ab2dc1e8ef890152
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spelling	oai:doaj.org-article:a84010791c8642f5ab2dc1e8ef8901522021-12-02T15:08:57ZCharacterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase10.1038/s41598-018-20012-02045-2322https://doaj.org/article/a84010791c8642f5ab2dc1e8ef8901522018-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-20012-0https://doaj.org/toc/2045-2322Abstract 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.Suyong ReShigehisa WatabeWataru NishimaEiro MuneyukiYoshiki YamaguchiAlexander D. MacKerellYuji SugitaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-10 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Suyong Re Shigehisa Watabe Wataru Nishima Eiro Muneyuki Yoshiki Yamaguchi Alexander D. MacKerell Yuji Sugita Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
description	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.
format	article
author	Suyong Re Shigehisa Watabe Wataru Nishima Eiro Muneyuki Yoshiki Yamaguchi Alexander D. MacKerell Yuji Sugita
author_facet	Suyong Re Shigehisa Watabe Wataru Nishima Eiro Muneyuki Yoshiki Yamaguchi Alexander D. MacKerell Yuji Sugita
author_sort	Suyong Re
title	Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
title_short	Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
title_full	Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
title_fullStr	Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
title_full_unstemmed	Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
title_sort	characterization of conformational ensembles of protonated n-glycans in the gas-phase
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/a84010791c8642f5ab2dc1e8ef890152
work_keys_str_mv	AT suyongre characterizationofconformationalensemblesofprotonatednglycansinthegasphase AT shigehisawatabe characterizationofconformationalensemblesofprotonatednglycansinthegasphase AT watarunishima characterizationofconformationalensemblesofprotonatednglycansinthegasphase AT eiromuneyuki characterizationofconformationalensemblesofprotonatednglycansinthegasphase AT yoshikiyamaguchi characterizationofconformationalensemblesofprotonatednglycansinthegasphase AT alexanderdmackerell characterizationofconformationalensemblesofprotonatednglycansinthegasphase AT yujisugita characterizationofconformationalensemblesofprotonatednglycansinthegasphase
_version_	1718387957124038656

Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase

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