Resultado final
MD simulations and pilot studies will be performed.
Final report and official press releaseThe final scientific results will be collected by the HPI and published And an official press release will be published via the common public website of the project as well as the website of the European Commission
Evaluation of X-MS-I based SPIStructure analysis of lowpopulated transient complexes of different viruses will be evaluated including time frames for data acquisition and analysis
Instrumental settings for structural integrityIM, action-FRET and UVPD in comparison to available solution phase data and structures will be used to confirm structural integrity of protein complexes in the gas phase.
Dissemination and Exploitation planThe HPI is going to outline a dissemination and exploitation plan which will be updated on a regular basis as the project proceeds.
X-MS-I prototype design for integrationThe X-MS-I prototype for European XFEL will include the aerolens, digital ion trap, IM and orientation device. Ions will follow a linear trajectory. A short ToF with VMI detector will be added behind the interaction region to allow for offline system testing, online quality control of the samples and monitoring mass selectivity of ions that have not been hit by the laser pulse.
Requirements from simulations for SPI experimentsMethods for integrating actionFRET and IM data with MD simulations have been successfully developed so that now the necessary requirements for performing the actual experiments can be documented
Evaluation of component testsMethods for ion gating acceleration and trapping of high mass ions at intermediate pressure in the hybrid RF ion guide of the aerolens will be tested to enhance desolvation while maintaining structural integrity of the proteins under investigation
Benchmarking simulations of X-MS-I for SPI experimentsSimulations of system and beamline
The aerolens, digital ion trap and IM cell will be characterised for large ions using ion optical modelling prior to manufacturing. Required pressures, theoretical performance for trapping, mass selection and combination with IM device have to be defined to inform benchmarking in WP4. This will culminate in a software pipeline for simulation, testing, evaluation and implementation of instrumentation.
The European XFEL-partner is going to establishing a cooperative internet working platform at the start of the project to facilitate communication, spreading of knowledge, internal publication of results and reports.
The final prototype experimental chamber accommodating X-MS-I will be installed at the SPB/SFX instrument.
The HPI is going to generate a data management plan which meets the needs of the project and participating partners and this document will be updated on a regular basis as the work proceeds.
Publicaciones
Autores:
Anna Sinelnikova
Publicado en:
2021
Editor:
Acta Universitatis Upsaliensis
Autores:
Brodmerkel, Maxim N.
Publicado en:
2023, ISSN 1651-6214
Editor:
Uppsala: Acta Universitatis Upsaliensis, 2023. , p. 96
Autores:
Maxim N. Brodmerkel, Emiliano De Santis, Charlotte Uetrecht, Carl Caleman, Erik G. Marklund.
Publicado en:
Current Research in Structural Biology, 2022, ISSN 2665-928X
Editor:
Elsevier B.V.
DOI:
10.1016/j.crstbi.2022.10.001
Autores:
Florian Simke, Paul Fischer, Tomislav Damjanović, Alan Kádek, Thomas
Kierspel, Kristina Lorenzen, Charlotte Uetrecht. and Lutz Schweikhard
Publicado en:
Journal of Instrumentation, Edición Vol. 18, 2023, ISSN 1748-0221
Editor:
Institute of Physics
DOI:
10.1088/1748-0221/18/10/p10021
Autores:
Thomas Mandl, Christofer Östlin, Ibrahim E. Dawod, Maxim N. Brodmerkel, Erik G. Marklund, Andrew V. Martin, Nicusor Timneanu, Carl Caleman
Publicado en:
The Journal of Physical Chemistry Letters, Edición 11/15, 2020, Página(s) 6077-6083, ISSN 1948-7185
Editor:
American Chemical Society
DOI:
10.1021/acs.jpclett.0c01144
Autores:
Manuel David Peris-Díaz, Alexey Barkhanskiy, Ellen Liggett, Perdita Barran
Publicado en:
Chemical Communication, 2023, ISSN 1359-7345
Editor:
Royal Society of Chemistry
DOI:
10.1039/d2cc06559b
Autores:
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.
Publicado en:
RSC Advances, 2022, ISSN 2046-2069
Editor:
Royal Society of Chemistry
DOI:
10.1039/d2ra01282k
Autores:
Alan Kadek, Kristina Lorenzen, Charlotte Uetrecht
Publicado en:
Drug Discovery Today: Technologies, 2021, ISSN 1740-6749
Editor:
Elsevier BV
DOI:
10.1016/j.ddtec.2021.07.001
Autores:
Anna Sinelnikova, Thomas Mandl, Christofer Östlin, Oscar Grånäs, Maxim N. Brodmerkel, Erik G. Marklund, Carl Caleman
Publicado en:
Chemical Science, Edición 12/6, 2021, Página(s) 2030-2038, ISSN 2041-6520
Editor:
Royal Society of Chemistry
DOI:
10.1039/d0sc06008a
Autores:
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
Publicado en:
Analytical and Bioanalytical Chemistry, 2023, ISSN 1618-2642
Editor:
Springer Verlag
DOI:
10.1007/s00216-023-04658-y
Autores:
Florian Simke, Paul Fischer, Gerrit Marx, Lutz Schweikhard
Publicado en:
International Journal of Mass Spectrometry, Edición Volume 473, 2022, ISSN 1387-3806
Editor:
Elsevier BV
DOI:
10.1016/j.ijms.2021.116779
Autores:
Inês S. Camacho, Rachelle Black, Derren J. Heyes, Linus O. Johannissen, Lennart A. I. Ramakers, Bruno Bellina, Perdita E. Barran, Sam Hay, Alex R. Jones
Publicado en:
Chemical Science, Edición 12/24, 2021, Página(s) 8333-8341, ISSN 2041-6520
Editor:
Royal Society of Chemistry
DOI:
10.1039/d1sc00522g
Autores:
Maxim N. Brodmerkel, Emiliano De Santis, Carl Caleman & Erik G. Marklund
Publicado en:
The Protein Journal, 2023, ISSN 1572-3887
Editor:
Springer Verlag
DOI:
10.1007/s10930-023-10110-y
Autores:
Huijong Han, Ekaterina 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, Kristina Lorenzen
Publicado en:
Journal of Applied Crystallography, Edición 54/1, 2021, Página(s) 7-21, ISSN 1600-5767
Editor:
IUCr Journals
DOI:
10.1107/s1600576720013989
Autores:
Rachelle Black, Alexey Barkhanskiy, Lennart A.I. Ramakers, Alina Theisen, Jeffery M. Brown, Bruno Bellina, Drupad K. Trivedi, Perdita E. Barran
Publicado en:
International Journal of Mass Spectrometry, Edición 464, 2021, Página(s) 116588, ISSN 1387-3806
Editor:
Elsevier BV
DOI:
10.1016/j.ijms.2021.116588
Autores:
Jasmin Dülfer, Hao Yan, Maxim N. Brodmerkel, Robert Creutznacher, Alvaro Mallagaray, Thomas Peters, Carl Caleman, Erik G. Marklund, Charlotte Uetrecht
Publicado en:
Molecules, Edición 26/8, 2021, Página(s) 2125, ISSN 1420-3049
Editor:
Multidisciplinary Digital Publishing Institute (MDPI)
DOI:
10.3390/molecules26082125
Autores:
Niklas Geue, Grigore Timco, George Whitehead, Eric McInnes, Neil Burton, Richard Winpenny and Perdita Barran
Publicado en:
Nature Synthesis, Edición 2, 2023, Página(s) 926–936, ISSN 2731-0582
Editor:
Springer Nature
DOI:
10.1038/s44160-023-00383-7
Autores:
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
Publicado en:
Journal of the American Chemical Society, 2022, ISSN 0002-7863
Editor:
American Chemical Society
DOI:
10.1021/jacs.2c07522
Autores:
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
Publicado en:
JACS Au, 2021, ISSN 0002-7863
Editor:
American Chemical Society
DOI:
10.1021/jacsau.1c00458
Autores:
Anna Sinelnikova, Thomas Mandl, Harald Agelii, Oscar Grånäs, Erik G. Marklund, Carl Caleman, Emiliano De Santis
Publicado en:
Biophysical Journal, Edición 120/17, 2021, Página(s) 3709-3717, ISSN 0006-3495
Editor:
Biophysical Society
DOI:
10.1016/j.bpj.2021.07.017
Autores:
Rachelle Black, Perdita E. Barran, Lennart A. I. Ramakers
Publicado en:
Advanced Fragmentation Methods in Biomolecular Mass Spectrometry - Probing Primary and Higher Order Structure with Electrons, Photons and Surfaces, 2020, Página(s) 235-280, ISBN 978-1-83916-104-9
Editor:
Royal Society of Chemistry
DOI:
10.1039/9781839161056-00235
Autores:
Véro Mischitz
Publicado en:
2021
Editor:
European XFEL
DOI:
10.22003/xfel.eu-comic-2021-001-en
Autores:
Manuel David Peris-Díaz ,Artur Krężel and Perdita Barran.
Publicado en:
ChemRxiv, 2022, ISSN 2573-2293
Editor:
ChemRxiv
DOI:
10.26434/chemrxiv-2022-f6mjt
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