Fritz-Haber-Institut der Max-Planck-Gesellschaft

Department of Molecular Physics

Infrared excitation of gas-phase molecules and clusters

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Recent Publications

E. Mucha, M. Lettow, M. Marianski, D. A. Thomas, W. B. Struwe, D. J. Harvey, G. Meijer, P. H. Seeberger, G. von Helden, and K. Pagel
Fucose Migration in Intact Protonated Glycan Ions - A Universal Phenomenon in Mass Spectrometry
Angew. Chem. Int. Ed., 57, 7440-7443 (2018)
http://dx.doi.org/10.1002/anie.201801418

D. A. Thomas, E. Mucha, S. Gewinner, W. Schöllkopf, G. Meijer, and G. von Helden
Vibrational Spectroscopy of Fluoroformate, FCO2, Trapped in Helium Nanodroplets
J. Phys. Chem. Lett., 9, 2305-2310 (2018)
http://dx.doi.org/10.1021/acs.jpclett.8b00664

V. Scutelnic, M. A. S. Perez, M. Marianski, S. Warnke, A. Gregor, U. Rothlisberger, M. T. Bowers, C. Baldauf, G. von Helden, T. R. Rizzo, and J. Seo
The Structure of the Protonated Serine Octamer
J. Am. Chem. Soc., 140, 7554-7560 (2018)
http://dx.doi.org/10.1021/jacs.8b02118
(Spotlight J. Am. Chem. Soc. 140, 7371-7372 (2018) http://dx.doi.org/10.1021/jacs.8b05773)

J. Seo, W. Hoffmann, S. Malerz, S. Warnke, M. T. Bowers, K. Pagel and G. von Helden
Side-chain effects on the structures of protonated amino acid dimers: A gas-phase infrared spectroscopy study
Int. J. Mass Spectrom., 429, 115-120 (2018)
http://dx.doi.org/10.1016/j.ijms.2017.06.011

W. Hoffmann, K. Folmert, J. Moschner, X. Huang, H. von Berlepsch, B. Koksch, M. T. Bowers, G. von Helden, and K. Pagel
NFGAIL Amyloid Oligomers: The Onset of Beta-Sheet Formation and the Mechanism for Fibril Formation
J. Am. Chem. Soc., 140, 244–249 (2018)
http://dx.doi.org/10.1021/jacs.7b09510

W. Hoffmann and K. Pagel
Von normalen Proteinen zu unlöslichen Ablagerungen
Nach. Chem., 65, 874–878 (2017)
http://dx.doi.org/10.1002/nadc.20174058651

J. Seo, S. Warnke, K. Pagel, M. T. Bowers, and G. von Helden
Infrared spectrum and structure of the homochiral serine octamer–dichloride complex
Nat. Chem., 9, 1263–1268 (2017)
http://dx.doi.org/10.1038/nchem.2821

E. Mucha, A. I. González Flórez, M. Marianski, D. A. Thomas, W. Hoffmann, W. B. Struwe, H. S. Hahm, S. Gewinner, W. Schöllkopf, P. H. Seeberger, G. von Helden and K. Pagel
Glycan Fingerprinting via Cold-Ion Infrared Spectroscopy
Ang. Chem. Int. Ed., 56, 11248–11251 (2017)
http://dx.doi.org/10.1002/anie.201702896
http://dx.doi.org/10.1002/ange.201702896 (German Version)

J. Hofmann and K. Pagel
Glycan Analysis by Ion Mobility-Mass Spectrometry
Ang. Chem. Int. Ed., 56, 8342–8349 (2017)
http://dx.doi.org/10.1002/anie.201701309
http://dx.doi.org/10.1002/anie.201701309 (German Version)

H. S. Hahm, M. Schlegel, M. Hurevich, S. Eller, F. Schuhmacher, J. Hofmann, K. Pagel and P. H. Seeberger
Automated glycan assembly using the Glyconeer 2.1 synthesizer
Proc. Natl. Acad. Sci. U.S.A., 114, E3385-E3389 (2017)
http://dx.doi.org/10.1073/pnas.1700141114

W. Hoffmann, G. von Helden, and K. Pagel
Ion mobility-mass spectrometry and orthogonal gas-phase techniques to study amyloid formation and inhibition
Curr. Opin. Struct. Biol., 46, 7-15 (2017)
http://dx.doi.org/10.1016/j.sbi.2017.03.002

J. Hofmann, A. Stuckmann, M. Crispin, D. J. Harvey, K. Pagel, and W. B. Struwe
Identification of Lewis and Blood Group Carbohydrate Epitopes by Ion Mobility-Tandem-Mass Spectrometry Fingerprinting
Anal. Chem., 89, 2318-2325 (2017)
http://dx.doi.org/10.1021/acs.analchem.6b03853

S. Warnke, W. Hoffmann, J. Seo, E. De Genst, G. von Helden and K. Pagel
From Compact to String – The Role of Secondary and Tertiary Structure in Charge-Induced Unzipping of Gas-Phase Proteins
J. Am. Soc. Mass Spectrom., 28, 638–646 (2017)
http://dx.doi.org/10.1007/s13361-016-1551-5

J. Seo, W. Hoffmann, S. Warnke, X. Huang, S. Gewinner, W. Schöllkopf, M. T. Bowers, G. von Helden and K. Pagel
An Infrared Spectroscopy Approach to Follow β-Sheet Formation in Peptide Amyloid Assemblies
Nat. Chem., 9, 39-44 (2017)
http://dx.doi.org/10.1038/NCHEM.2615

J. Seo, J. Jang, S. Warnke, S. Gewinner, W. Schöllkopf and G. von Helden
Stacking Geometries of Early Protoporphyrin IX Aggregates Revealed by Gas-Phase Infrared Spectroscopy
J. Am. Chem. Soc., 138, 16315-16321 (2016)
http://dx.doi.org/10.1021/jacs.6b08700

W. B. Struwe, C. Baldauf, J. Hofmann, P. M. Rudd and K. Pagel
Ion Mobility Separation of Deprotonated Oligosaccharide Isomers - Evidence for Gas-Phase Charge Migration
Chem. Commun., 52, 12353-12356 (2016)
http://dx.doi.org/10.1039/C6CC06247D

J. Seo, W. Hoffmann, S. Warnke, M. T. Bowers, K. Pagel, and G. von Helden
Retention of Native Protein Structures in the Absence of Solvent: A Coupled Ion Mobility and Spectroscopic Study
Angew. Chem. Int. Ed., 55, 14173-14176 (2016)
http://dx.doi.org/10.1002/anie.201606029
http://dx.doi.org/10.1002/ange.201606029 (German version)

J. Seo, S. Warnke, S. Gewinner, W. Schöllkopf, M. T. Bowers, K. Pagel, and G. von Helden
The Impact of Environment and Resonance Effects on the Site of Protonation of Aminobenzoic Acid Derivatives
Phys. Chem. Chem. Phys., 18, 25474-25482 (2016).
http://dx.doi.org/10.1039/C6CP04941A

M. Göth, F. Lermyte, X. J. Schmitt, S. Warnke, G. von Helden, F. Sobott, and K. Pagel
Gas-Phase Microsolvation of Ubiquitin: Investigation of Crown Ether Complexation Sites using Ion Mobility-Mass Spectrometry
Analyst, 141, 5465-5466(2016)
http://dx.doi.org/10.1039/C6AN01377E

K. Kölbel, S. Warnke, J. Seo, G. von Helden, R. Moretti, J. Meiler, K. Pagel, and A. Sinz
Conformational Shift of a β-Hairpin Peptide upon Complex Formation with an Oligo–proline Peptide Studied by Mass Spectrometry
ChemistrySelect, 1, 3651–3656 (2016)
http://dx.doi.org/10.1002/slct.201600934

W. Hoffmann, M. Marianski, S. Warnke, J. Seo, C. Baldauf, G. von Helden, K. Pagel
Assessing the Stability of Alanine-Based Helices by Conformer-Selective IR Spectroscopy
Phys. Chem. Chem. Phys., 18, 19950–19954 (2016)
http://dx.doi.org/10.1039/C6CP03827A

K. Pagel, D. Sattler, S. P. Black, S. Warnke, A. R. Stefankiewicz, J. R. Nitschke, G. von Helden, C. A. Schalley
Following the Structural Evolution of Metallo-Supramolecular [7]Catenanes by Ion Mobility-Mass Spectrometry
submitted

K. Nowosinski, S. Warnke, K. Pagel, D. Komáromy, W. Jiang, C. A. Schalley
Photooxygenation and Gas-Phase Reactivity of Multiply Threaded Pseudorotaxanes
J. Mass Spectrom., 51, 269–281 (2016)
http://dx.doi.org/10.1002/jms.3746

H. Hinneburg, J. Hofmann, W. B. Struwe, A. Thader, F. Altmann, D. Varón Silva, P. H. Seeberger, K. Pagel, D. Kolarich
Distinguishing N-Acetylneuraminic Acid Linkage Isomers on Glycopeptides by Ion Mobility-Mass Spectrometry
Chem. Commun., 52, 4381-4384 (2016).
http://dx.doi.org/10.1039/C6CC01114D

A. I. González Flórez, E. Mucha, D.-S. Ahn, S. Gewinner, W. Schöllkopf, K. Pagel, G. von Helden
Charge-induced Unzipping of Isolated Proteins to a Defined Secondary Structure
Angew. Chem. Int. Ed., 55, 3295–3299 (2016).
http://dx.doi.org/10.1002/anie.201510983
http://dx.doi.org/10.1002/ange.201510983 (German version)

J. Hofmann, H. S. Hahm, P. H. Seeberger and K. Pagel
Identification of Carbohydrate Anomers Using Ion Mobility-Mass Spectrometry
Nature, 526, 241–244 (2015).
http://dx.doi.org/10.1038/nature15388

A. I. González Flórez, D.-S. Ahn, S. Gewinner, W. Schöllkopf and G. von Helden
IR Spectroscopy of Protonated Leu-Enkephalin and its 18-crown-6 Complex Embedded in Helium Droplets
Phys. Chem. Chem. Phys. 17, 21902-21911 (2015).
http://dx.doi.org/10.1039/C5CP02172C

L. Urner, B. Thota, O. Nachtigall, S. Warnke, G. von Helden, R. Haag, K. Pagel
Online Monitoring the Isomerization of an Azobenzene-Based Dendritic Bolaamphiphile Using Ion Mobility-Mass Spectrometry
Chem. Commun. 51, 8801-8804 (2015).
http://dx.doi.org/10.1039/C5CC01488C

S. Warnke, J. Seo, J. Boschmans, F. Sobott, J. H. Scrivens, C. Bleiholder, M. T. Bowers, S. Gewinner, W. Schöllkopf, K. Pagel and G. von Helden
Protomers of Benzocaine: Solvent and Permittivity Dependence
J. Am. Chem. Soc. 137, 4236–4242 (2015).
http://dx.doi.org/10.1021/jacs.5b01338

F. Schubert, M. Rossi, C. Baldauf, K. Pagel, S. Warnke, G. von Helden, F. Filsinger, P. Kupser, G. Meijer, M. Salwiczek, B. Koksch, M. Scheffler and V. Blum
Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H+ vs. Ac-Lys-Ala19 + H+ and the current reach of DFT
Phys. Chem. Chem. Phys. 17, 7373-7385 (2015).
http://dx.doi.org/ 10.1039/C4CP05541A

S. Warnke, G. von Helden, K. Pagel
Analyzing the Higher Order Structure of Proteins with Conformer-Selective Ultraviolet Photodissociation Proteomics
Proteomics 16, 2804–2812 (2015).
http://dx.doi.org/10.1002/pmic.201400480

F. Schubert, K. Pagel, M. Rossi, S. Warnke, M. Salwiczek, B. Koksch, G. von Helden, V. Blum, C. Baldauf and M. Scheffler
Native Like Helices in a Specially Designed beta Peptide in the Gas Phase
Phys. Chem. Chem. Phys. 17, 5376-5385 (2015).
http://dx.doi.org/10.1039/C4CP05216A

J. Hofmann, W. B. Struwe, C. A. Scarff, J. H. Scrivens, D. J. Harvey, K. Pagel
Estimating Collision Cross Sections of Negatively Charged N-Glycans using Travelling Wave Ion Mobility-Mass Spectrometry
Anal. Chem. 86, 10789–10795 (2014).
http://dx.doi.org/10.1021/ac5028353

S. Warnke, C. Baldauf, M. Bowers, K. Pagel, G. von Helden
Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds
J. Am. Chem. Soc. 136, 10308–10314 (2014).
http://dx.doi.org/10.1021/ja502994b
(Spotlight J. Am. Chem. Soc. 136, 10173–10173 (2014) http://dx.doi.org/10.1021/ja507050z )

W. Hoffmann, J. Hofmann, K. Pagel
Energy-Resolved Ion Mobility-Mass Spectrometry – A Concept to Improve the Separation of Isomeric Carbohydrates
J. Am. Soc. Mass Spectrom. 25, 471-479 (2014).
http://dx.doi.org/10.1007/s13361-013-0780-0

M. Schnell, P. R. Bunker, G. von Helden, J.-U. Grabow, G. Meijer, A. van der Avoird
Stark Effect in the Benzene Dimer
J. Phys. Chem. A, 117, 13775–13778 (2013).
http://dx.doi.org/10.1021/jp408076q

C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, M. Scheffler
How Cations Change Peptide Structure
Chem. Eur. J. 19, 11224-11234 (2013).
http://dx.doi.org/10.1002/chem.201204554

K. Pagel, D. J. Harvey
Ion Mobility Mass Spectrometry of Complex Carbohydrates - Collision Cross Sections of N-linked Glycans
Anal. Chem. 85, 5138-5145 (2013).
http://dx.doi.org/10.1021/ac400403d

M. Schnell, U. Erlekam, P. R. Bunker, G. von Helden, J. U. Grabow, G. Meijer, A. van der Avoird
Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study
Phys. Chem. Chem. Phys. 15, 10207-10223 (2013).
http://dx.doi.org/10.1039/c3cp51181b

M. Schnell, U. Erlekam, G. von Helden, J.U. Grabow, G. Meijer, A. van der Avoird
Structure of the Benzene Dimer - Governed by Dynamics | Die Struktur des Benzoldimers – die Dynamik gewinnt
Angew. Chem. Int. Ed. 52, 5180-5183 (2013). | Angew. Chem. 125, 5288-5292 (2013).
http://dx.doi.org/10.1002/anie.201300653 | http://dx.doi.org/10.1002/ange.201300653

K. Pagel, E. Natan, Z. Hall, A. R. Fersht, C. V. Robinson
Intrinsically Disordered p53 and its Complexes Populate Compact Conformations in the Gas Phase
Angew. Chem. Intl. Ed. 125, 379-383 (2013).
http://dx.doi.org/10.1002/anie.201203047

S. Warnke, G. von Helden, K. Pagel
Protein structure in the gas phase: The influence of side-chain microsolvation
J. Am. Chem. Soc. 135, 1177-1180 (2013).
http://dx.doi.org/10.1021/ja308528d
(Highlighted in: Nature Chemistry 5, 150 (2013); http://dx.doi.org/10.1038/nchem.1590)

F. Filsinger, D. S. Ahn, G. Meijer, G. von Helden
Photoexcitation of mass/charge selected hemin+, caught in helium nanodroplets
Phys. Chem. Chem. Phys. 14, 13370-13377 (2012).
http://dx.doi.org/10.1039/c2cp42071f

M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, M. Scheffler
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n=5, 10, 15) in Vacuo: Helical or Not?
J. Phys. Chem. Lett. 1, 3465-3470 (2010).
http://dx.doi.org/10.1021/jz101394u

F. Bierau, P. Kupser, G. Meijer, G. von Helden
Catching proteins in liquid helium droplets
Phys. Rev. Lett. 105 133402 (2010).
http://dx.doi.org/10.1103/PhysRevLett.105.133402

A. van der Avoird, R. Podeszwa, K. Szalewicz, C. Leforestier, R. van Harrevelt, P.R. Bunker, M. Schnell, G. von Helden, G. Meijer
Vibration-rotation-tunneling states of the benzene dimer: An ab initio study
Phys. Chem. Chem. Phys. 12, 8219-8240 (2010).
http://dx.doi.org/10.1039/c002653k

H. Zhu, M. Blom, I. Compagnon, A. M. Rijs, S. Roy, G. von Helden G, B. Schmidt
Conformations and vibrational spectra of a model tripeptide: change of secondary structure upon micro-solvation
Phys. Chem. Chem. Phys. 12, 3415-3425 (2010).
http://dx.doi.org/10.1039/b926413b

A.M. Rijs, G. Ohanessian, J. Oomens, G. Meijer, G. von Helden, I. Compagnon
Internal proton transfer leading to stable zwitterionic structures in a neutral isolated peptide
Angew. Chem. Int. Ed. 49, 2332 –2335 (2010).
http://dx.doi.org/10.1002/anie.200906503

P. Kupser, K. Pagel, J. Oomens, N. Polfer, B. Koksch, G. Meijer, G. von Helden
Amide-I and -II vibrations of the cyclic beta-sheet model peptide Gramicidin S in the gas phase
J. Am. Chem. Soc. 132, 2085-2093 (2010).
http://dx.doi.org/10.1021/ja909842j

J. M. Bakker, V. J. F. Lapoutre, B. Redlich, J. Oomens, B. G. Sartakov, A. Fielicke, G. von Helden, G. Meijer, A.F.G. van der Meer
Intensity-resolved IR multiple photon ionization and fragmentation of C60
J. Chem. Phys. 132, 074305 (2010).
http://dx.doi.org/10.1063/1.3313926

K. Pagel, P. Kupser, F. Bierau, N. C. Polfer, J. D. Steill, J. Oomens, G. Meijer, B. Koksch and G. von Helden
Gas-phase IR spectra of intact alpha-helical coiled coil protein complexes
Int. J. Mass Spectom. Ion Process. 283, 161-168 (2009).
http://dx.doi.org/10.1016/j.ijms.2009.02.026

G. von Helden, I. Compagnon, M. N. Blom, M. Frankowski, U. Erlekam, J. Oomens, B. Brauer, R. B. Gerber and G. Meijer
Mid-IR spectra of different conformers of phenylalanine in the gas phase
Phys. Chem. Chem. Phys. 10, 1248-1256 (2008).
http://dx.doi.org/10.1039/b713274c

P. Kupser, J. D. Steill, J. Oomens, G. Meijer and G. von Helden
IR spectroscopy of gas-phase C60-
Phys. Chem. Chem. Phys. 10, 6862-6866 (2008).
http://dx.doi.org/10.1039/b811862k

F. Filsinger, U. Erlekam, G. von Helden, J. Kupper and G. Meijer
Selector for structural isomers of neutral molecules
Phys. Rev. Lett. 100, 133003 (2008).
http://dx.doi.org/10.1103/PhysRevLett.100.133003

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