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

• 資料種別: 記事
• タイトル: Characterization of Conformational Ensembles of Protonated N-glycans in the Gas-Phase
• 著者標目: Suyong Re; Shigehisa Watabe; Wataru Nishima; Eiro Muneyuki; Yoshiki Yamaguchi; Alexander D. MacKerell; Yuji Sugita; https://orcid.org/0000-0001-9738-9216
• 出版年月日等: 2018-01-26
• 出版年（W3CDTF）: 2018-01-26
• タイトル（掲載誌）: Scientific Reports
• 巻号年月日等（掲載誌）: 8 1
• 掲載巻: 8
• 掲載号: 1
• 掲載ページ: 1644-
• 掲載年月日（W3CDTF）: 2018-01-26
• 出版事項（掲載誌）: Springer Science and Business Media LLC
• 対象利用者: 一般
• DOI: 10.1038/s41598-018-20012-0
• 作成日（W3CDTF）: 2018-01-22
• オンライン閲覧公開範囲: インターネット公開
• 著作権情報: https://creativecommons.org/licenses/by/4.0
• 関連情報（URI）: https://www.nature.com/articles/s41598-018-20012-0; https://www.nature.com/articles/s41598-018-20012-0.pdf
• 参照: Weight average approaches for predicting dynamical properties of biomolecules; https://cir.nii.ac.jp/crid/1360576118683540864; A Data Set of Ion Mobility Collision Cross Sections and Liquid Chromatography Retention Times from 71 Pyridylaminated N-Linked Oligosaccharides; https://cir.nii.ac.jp/crid/1360580229828210048; Comprehensive characterization of oligosaccharide conformational ensembles with conformer classification by free-energy landscape<i>via</i>reproductive kernel Hilbert space; https://cir.nii.ac.jp/crid/1360853567511786624
• 参照: Molecular identification in metabolomics using infrared ion spectroscopy; https://cir.nii.ac.jp/crid/1360011144727808128; Bottom-Up Elucidation of Glycosidic Bond Stereochemistry; https://cir.nii.ac.jp/crid/1360011145410628352; Ion Mobilities in Diatomic Gases: Measurement versus Prediction with Non-Specular Scattering Models; https://cir.nii.ac.jp/crid/1360011145735805184; Investigating changes in the gas-phase conformation of Antithrombin III upon binding of Arixtra using traveling wave ion mobility spectrometry (TWIMS); https://cir.nii.ac.jp/crid/1360011146144572160; Mannose7 Glycan Isomer Characterization by IMS-MS/MS Analysis; https://cir.nii.ac.jp/crid/1360011146240400896; Discrimination of epimeric glycans and glycopeptides using IM-MS and its potential for carbohydrate sequencing; https://cir.nii.ac.jp/crid/1360011146529510656; Core Fucosylation of IgG B Cell Receptor Is Required for Antigen Recognition and Antibody Production; https://cir.nii.ac.jp/crid/1360011146586540544; Glycobiology: Toward Understanding the Function of Sugars; https://cir.nii.ac.jp/crid/1360292619176721536; Glycopeptide Site Heterogeneity and Structural Diversity Determined by Combined Lectin Affinity Chromatography/IMS/CID/MS Techniques; https://cir.nii.ac.jp/crid/1360292619602008960; Mobilities of carbon cluster ions: Critical importance of the molecular attractive potential; https://cir.nii.ac.jp/crid/1360292619614754816; The power of ion mobility-mass spectrometry for structural characterization and the study of conformational dynamics; https://cir.nii.ac.jp/crid/1360574094021634560; Ion mobility–mass spectrometry of a rotary ATPase reveals ATP-induced reduction in conformational flexibility; https://cir.nii.ac.jp/crid/1360574094429793152; N-glycan structure dictates extension of protein folding or onset of disposal; https://cir.nii.ac.jp/crid/1360574094532759808; Structural Characterization of Drug-like Compounds by Ion Mobility Mass Spectrometry: Comparison of Theoretical and Experimentally Derived Nitrogen Collision Cross Sections; https://cir.nii.ac.jp/crid/1360574095650001024; Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations; https://cir.nii.ac.jp/crid/1360574096370425088; REIN: Replica‐exchange INterface for simulating protein dynamics and function; https://cir.nii.ac.jp/crid/1360848655217417344; Resolving and assigning N-linked glycan structural isomers from ovalbumin by IMS-MS; https://cir.nii.ac.jp/crid/1360855569089539840; An approach to computing electrostatic charges for molecules; https://cir.nii.ac.jp/crid/1360855571537551360; Carbohydrate Structural Determination by NMR Spectroscopy: Modern Methods and Limitations; https://cir.nii.ac.jp/crid/1361137045849217920; Scalable molecular dynamics with NAMD; https://cir.nii.ac.jp/crid/1361418518749203968; Evaluation of AM1 calculated proton affinities and deprotonation enthalpies; https://cir.nii.ac.jp/crid/1361699994582117504; Ion Mobility Analysis of Molecular Dynamics; https://cir.nii.ac.jp/crid/1361699995888886400; CHARMM Additive All-Atom Force Field for Glycosidic Linkages between Hexopyranoses; https://cir.nii.ac.jp/crid/1361699996247608448; CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling; https://cir.nii.ac.jp/crid/1361981468746352640; Collision cross section calculations for polyatomic ions considering rotating diatomic/linear gas molecules; https://cir.nii.ac.jp/crid/1361981469267197696; Additive empirical force field for hexopyranose monosaccharides; https://cir.nii.ac.jp/crid/1361981470380904064; Automated conformational energy fitting for force-field development; https://cir.nii.ac.jp/crid/1361981470534210560; Confident identification of isomeric <i>N</i>‐glycan structures by combined ion mobility mass spectrometry and hydrophilic interaction liquid chromatography; https://cir.nii.ac.jp/crid/1361981470702696192; On the frequency of protein glycosylation, as deduced from analysis of the SWISS-PROT database; https://cir.nii.ac.jp/crid/1361981470877247744; Identification of carbohydrate anomers using ion mobility–mass spectrometry; https://cir.nii.ac.jp/crid/1361981471112218752; Quantum Mechanical Continuum Solvation Models; https://cir.nii.ac.jp/crid/1362262943632819072; Sialic acids in human health and disease; https://cir.nii.ac.jp/crid/1362262944024865536; Ion Mobility–Mass Spectrometry of Complex Carbohydrates: Collision Cross Sections of Sodiated N-linked Glycans; https://cir.nii.ac.jp/crid/1362544419976408960; Evaluation of drift gas selection in complex sample analyses using a high performance drift tube ion mobility-QTOF mass spectrometer; https://cir.nii.ac.jp/crid/1362544420790684288; An exact hard-spheres scattering model for the mobilities of polyatomic ions; https://cir.nii.ac.jp/crid/1362825893501208064; CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields; https://cir.nii.ac.jp/crid/1362825895984921344; Estimating Collision Cross Sections of Negatively Charged <i>N-</i>Glycans using Traveling Wave Ion Mobility-Mass Spectrometry; https://cir.nii.ac.jp/crid/1362825896381991424; Ion Mobility Mass Spectrometry of Peptide Ions: Effects of Drift Gas and Calibration Strategies; https://cir.nii.ac.jp/crid/1363107370207504128; Continuous surface charge polarizable continuum models of solvation. I. General formalism; https://cir.nii.ac.jp/crid/1363107370924122496; Ion mobility–mass spectrometry reveals a conformational conversion from random assembly to β-sheet in amyloid fibril formation; https://cir.nii.ac.jp/crid/1363107371239348864; Characterization of simple isomeric oligosaccharides and the rapid separation of glycan mixtures by ion mobility mass spectrometry; https://cir.nii.ac.jp/crid/1363388844312303232; Structural Separations by Ion Mobility-MS for Glycomics and Glycoproteomics; https://cir.nii.ac.jp/crid/1363388845067761536; Effect of Bisecting GlcNAc and Core Fucosylation on Conformational Properties of Biantennary Complex-Type N-Glycans in Solution; https://cir.nii.ac.jp/crid/1363670319660169984; Structure and Dynamics of Oligonucleotides in the Gas Phase; https://cir.nii.ac.jp/crid/1363670320101791232; Solution Conformation of Carbohydrates: A View by Using NMR Assisted by Modeling; https://cir.nii.ac.jp/crid/1363670320611566592; Structural Information from Ion Mobility Measurements: Effects of the Long-Range Potential; https://cir.nii.ac.jp/crid/1363951793572750720; Distinguishing N-acetylneuraminic acid linkage isomers on glycopeptides by ion mobility-mass spectrometry; https://cir.nii.ac.jp/crid/1363951794834858880; MMTSB Tool Set: enhanced sampling and multiscale modeling methods for applications in structural biology; https://cir.nii.ac.jp/crid/1363951796104182400; Replica-exchange molecular dynamics method for protein folding; https://cir.nii.ac.jp/crid/1364233269290452736; Identification of structurally closely related monosaccharide and disaccharide isomers by PMP labeling in conjunction with IM-MS/MS; https://cir.nii.ac.jp/crid/1364233270181295232; Atomic charges derived from semiempirical methods; https://cir.nii.ac.jp/crid/1364233270277345280; Linking molecular models with ion mobility experiments. Illustration with a rigid nucleic acid structure; https://cir.nii.ac.jp/crid/1364233270462369536
• 連携機関・データベース: 国立情報学研究所 : CiNii Research
• 提供元機関・データベース: Crossref; https://www.crossref.org; 科学研究費助成事業データベース; https://kaken.nii.ac.jp/ja

• 要約等: <jats:title>Abstract</jats:title><jats:p>Ion mobility mass spectrometry (IM-MS) is a technique capable of investigating structural changes of biomolec...