Deliverables
MD simulations and pilot studies will be performed.
IM, 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.
The HPI is going to outline a dissemination and exploitation plan which will be updated on a regular basis as the project proceeds.
The 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.
Simulations 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 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.
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Publications
Author(s): Thomas Mandl, Christofer Östlin, Ibrahim E. Dawod, Maxim N. Brodmerkel, Erik G. Marklund, Andrew V. Martin, Nicusor Timneanu, Carl Caleman
Published in: The Journal of Physical Chemistry Letters, 11/15, 2020, Page(s) 6077-6083, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01144
Author(s): Alan Kadek, Kristina Lorenzen, Charlotte Uetrecht
Published in: Drug Discovery Today: Technologies, 2021, ISSN 1740-6749
Publisher: Elsevier BV
DOI: 10.1016/j.ddtec.2021.07.001
Author(s): Anna Sinelnikova, Thomas Mandl, Christofer Östlin, Oscar Grånäs, Maxim N. Brodmerkel, Erik G. Marklund, Carl Caleman
Published in: Chemical Science, 12/6, 2021, Page(s) 2030-2038, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sc06008a
Author(s): 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
Published in: Chemical Science, 12/24, 2021, Page(s) 8333-8341, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc00522g
Author(s): 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
Published in: Journal of Applied Crystallography, 54/1, 2021, Page(s) 7-21, ISSN 1600-5767
Publisher: IUCr Journals
DOI: 10.1107/s1600576720013989
Author(s): Rachelle Black, Alexey Barkhanskiy, Lennart A.I. Ramakers, Alina Theisen, Jeffery M. Brown, Bruno Bellina, Drupad K. Trivedi, Perdita E. Barran
Published in: International Journal of Mass Spectrometry, 464, 2021, Page(s) 116588, ISSN 1387-3806
Publisher: Elsevier BV
DOI: 10.1016/j.ijms.2021.116588
Author(s): Jasmin Dülfer, Hao Yan, Maxim N. Brodmerkel, Robert Creutznacher, Alvaro Mallagaray, Thomas Peters, Carl Caleman, Erik G. Marklund, Charlotte Uetrecht
Published in: Molecules, 26/8, 2021, Page(s) 2125, ISSN 1420-3049
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules26082125
Author(s): 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
Published in: JACS Au, 2021, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacsau.1c00458
Author(s): Anna Sinelnikova, Thomas Mandl, Harald Agelii, Oscar Grånäs, Erik G. Marklund, Carl Caleman, Emiliano De Santis
Published in: Biophysical Journal, 120/17, 2021, Page(s) 3709-3717, ISSN 0006-3495
Publisher: Biophysical Society
DOI: 10.1016/j.bpj.2021.07.017
Author(s): Rachelle Black, Perdita E. Barran, Lennart A. I. Ramakers
Published in: Advanced Fragmentation Methods in Biomolecular Mass Spectrometry - Probing Primary and Higher Order Structure with Electrons, Photons and Surfaces, 2020, Page(s) 235-280, ISBN 978-1-83916-104-9
Publisher: Royal Society of Chemistry
DOI: 10.1039/9781839161056-00235
Author(s): Véro Mischitz
Published in: 2021
Publisher: European XFEL
DOI: 10.22003/xfel.eu-comic-2021-001-en