Watch this space for updates on MS SPIDOC-related scientific publications.

Commissioning the digital mass-filter/ion-trap module for the MS SPIDOC prototype. Florian Simke, Paul Fischer, Tomislav Damjanović, Alan Kádek, Thomas
Kierspel, Kristina Lorenzen, Charlotte Uetrecht and Lutz Schweikhard, Journal of Instrumentation, 2023

Theoretical and Biochemical: Advancing Protein Structure Investigations with Complementing Computations. M. N. Brodmerkel. Acta Universitatis Upsaliensis, 2023. PhD Thesis, URN: urn:nbn:se:uu:diva-500274

Formation and Characterisation of Polymetallic Rings in vacuo. Niklas Geue ,Grigore Timco ,George Whitehead ,Eric McInnes ,Neil Burton ,Richard Winpenny ,Perdita Barran, ChemRxiv, 2023, DOI: 10.26434/chemrxiv-2022-h0r79-v2

Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species. Manuel David Peris-Díaz, Alexey Barkhanskiy, Ellen Liggett, Perdita Barran. Chemical Communications, 2023, DOI: 10.1039/D2CC06559B

Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration. Maxim N. Brodmerkel, Emiliano De Santis, Carl Caleman & Erik G. Marklund. The Protein Journal, 2023, DOI: 10.1007/s10930-023-10110-y

Coherent diffractive imaging of proteins and viral capsids: simulating MS SPIDOC. Thomas Kierspel, Alan Kadek, Perdita Barran, Bruno Bellina, Adi Bijedic, Maxim N. Brodmerkel, Jan Commandeur, Carl Caleman, Tomislav Damjanović, Ibrahim Dawod, Emiliano De Santis, Alexandros Lekkas, Kristina Lorenzen, Luis López Morillo, Thomas Mandl, Erik G. Marklund, Dimitris Papanastasiou, Lennart A. I. Ramakers, Lutz Schweikhard, Florian Simke, Anna Sinelnikova, Athanasios Smyrnakis, Nicusor Timneanu, Charlotte Uetrecht for MS SPIDOC Consortium. Paper in Forefront – Analytical and Bioanalytical Chemistry, 2023, DOI: 10.1007/s00216-023-04658-y

Disassembly Mechanisms and Energetics of Polymetallic Rings and Rotaxanes. Niklas Geue, Tom S. Bennett, Alexandra-Ana-Maria Arama, Lennart A. I. Ramakers, George F. S. Whitehead, Grigore A. Timco, P. B. Armentrout, Eric J. L. McInnes, Neil A. Burton, Richard E. P. Winpenny, and Perdita E. Barran. Journal of the American Chemical Society, 2022,DOI: 10.1021/jacs.2c07522

Deciphering the antioxidative role of p53 against H2O2-induced DNA damage using ion mobility mass spectrometry. Manuel David Peris-Díaz ,Artur Krężel and Perdita Barran. ChemRxiv, 2022, DOI: 10.26434/chemrxiv-2022-f6mjt

Stability and conformational memory of electrosprayed and rehydrated bacteriophage MS2 virus coat proteins. Maxim N. Brodmerkel, Emiliano De Santis, Charlotte Uetrecht, Carl Caleman, Erik G. Marklund. Current Research in Structural Biology, 2022, DOI: 0.1016/j.crstbi.2022.10.001

Electrospray ionization of native membrane proteins proceeds via a charge equilibration step. Hsin-Yung Yen,  Mia L. Abramsson, Mark T. Agasid,  Dilraj Lama,   Joseph Gault,   Idlir Liko,   Margit Kaldmäe,   Mihkel Saluri,   Abdul Aziz Qureshi,   Albert Suades,   David Drew, Matteo T. Degiacomi, Erik G. Marklund, Timothy M. Allison, Carol V. Robinson and  Michael Landreh. RSC Advances, 2022, 16, DOI: 10.1039/d2ra01282k

Simulations of a digital ion filter and a digital ion trap for heavy biomolecules. Florian Simke, Paul Fischer, Gerrit Marx, Lutz Schweikhard. International Journal of Mass Spectrometry, 2022, 473, DOI:10.1016/j.ijms.2021.116779

Charge Engineering Reveals the Roles of Ionizable Side Chains in Electrospray Ionization Mass Spectrometry. Mia L. Abramsson, Cagla Sahin, Jonathan T. S. Hopper, Rui M. M. Branca, Jens Danielsson, Mingming Xu, Shane A. Chandler, Nicklas Österlund, Leopold L. Ilag, Axel Leppert, Joana Costeira-Paulo, Lisa Lang, Kaare Teilum, Arthur Laganowsky, Justin L. P. Benesch, Mikael Oliveberg, Carol V. Robinson, Erik G. Marklund, Timothy M. Allison, Jakob R. Winther and Michael Landreh. JACS Au 2021, DOI: 10.1021/jacsau.1c00458

Protein orientation in time-dependent electric fields: orientation before destruction. Anna Sinelnikova, Thomas Mandl, Harald Agelii, Oscar Grånäs, Erik G. Marklund, Carl Caleman and Emiliano De Santis. Biophysical Journal 2021 (120)17, DOI: 10.1016/j.bpj.2021.07.017

In a flash of light: X-ray free electron lasers meet native mass spectrometry. Alan Kadek, Kristina Lorenzen, Charlotte Uetrecht for MS SPIDOC consortium.
Drug Discovery Today: Technology 2021 08,
DOI: 10.1016/j.ddtec.2021.07.001

A comic-book take on a virus photoshoot. ‘Norovirus Superstar’ gives insights into the EU-funded MS SPIDOC project and explains how European XFEL is used in biology. © 2021 Véro Mischitz | MS SPIDOC, CC BY ND 4.0 doi:10.22003/XFEL.EU-COMIC-2021-001-EN

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Reproducibility in the unfolding process of protein induced by an external electric field. Anna Sinelnikova, Thomas Mandl, Christofer Östlin, Oscar Grånäs, Maxim N. Brodmerkel, Erik G. Marklund and Carl Caleman
Chemical Science 202112, 2030-2038
DOI: 10.1039/D0SC06008A

Structural Heterogeneity in Single Particle Imaging Using X-ray Lasers. Thomas Mandl, Christofer Östlin, Ibrahim E. Dawod, Maxim N. Brodmerkel, Erik G. Marklund, Andrew V. Martin, Nicusor Timneanu, and Carl Caleman
The Journal of Physical Chemistry Letters2020 11 (15), 6077-6083
DOI: 10.1021/acs.jpclett.0c01144

Glycan-Induced Protein Dynamics in Human Norovirus P Dimers Depend on Virus Strain and Deamidation Status. Jasmin Dülfer, Hao Yan, Maxim N. Brodmerkel, Robert Creutznacher, Alvaro Mallagaray, Thomas Peters, Carl Caleman, Erik G. Marklund and Charlotte Uetrecht. Molecules 2021 26(8), 2125. doi: 10.3390/molecules26082125

The XBI BioLab for life science experiments at the European XFEL. Huijong Han, Ekatarina Round, Robin Schubert, Yasmin Gül, Jana Makroczyová, Domingo Meza, Philipp Heuser, Martin Aepfelbacher, Imrich Barák, Christian Betzel, Petra Fromme, Inari Kursula,  Poul Nissen,  Elena Tereschenko, Joachim Schulz, Charlotte Uetrecht, Jozef Ulicný, Matthias Wilmanns, Janos Hajdu,  Victor S. Lamzin and Kristina Lorenzen. Journal of Applied Chrystallography 2021 54(1). DOI: 10.1107/S1600576720013989

Characterization of native protein structure with ion mobility mass spectrometry, multiplexed fragmentation strategies and multivariant analysis. Rachelle Black, Alexey Barkhanskiy, Lennart A. I. Ramakers, Alina Theisen, Jeffery M. Brown, Bruno Bellina, Drupad Trivedi and Perdita E. Barran. International Journal of Mass Spectroscopy 2021 464 (116588). DOI: 10.1016/j.ijms.2021.116588

Interplay between chromophore binding and domain assembly by the B12-dependent photoreceptor protein, CarH. Inês S. Camacho, Rachelle Black, Derren J. Heyes; Linus O. Johannissen, Lennart A.I. Ramakers, Bruno Bellina, Perdita E. Barran, Sam Hay, and Alex R. Jones. Chemical Science 2021 24. DOI: 10.1039/D1SC00522G

Chapter 10: Photoactivation and Dissociation in Biomolecular Mass Spectrometry. Rachelle Black, Perdita E. Barran and Lennart A. I. Ramakers. In: Advanced Fragmentation Methods in Biomolecular Mass Spectrometry: Probing Primary and Higher Order Structure with Electrons, Photons and Surfaces. Frederik Lermyte (ed.) 2020. DOI: 10.1039/9781839161056-00235