User portrait: Lucas SCHWOB

Lucas Schwob, researcher at Deutsches Elektronen-Synchrotron (DESY) (Germany)

I am a researcher in the group Biomolecules in the Gas-Phase from the Photon Science department at the Deutsches Elektronen-Synchrotron in Hamburg, Germany. In my research, I am primarily interested in interrogating molecules of biological interest in the gas phase, such as peptides and proteins, using X-rays. In this way, it is possible to probe the electronic structure, the charge dynamics and post-ionization fragmentation processes of these molecular systems in order to understand their fundamental physicochemical properties as well as their relationship with the three-dimensional structure of the molecules.

Recently, by collaborating with the research team of the FT-ICR platform coupled with the FEL CLIO of the Institute of Physical Chemistry of Prof.Dr. Debora Scuderi (Paris-Saclay) and with the theory group of Prof. Dr. Robert Meißner (Technische Universität Hamburg, Germany), we studied the possibility of using algorithms of Machine Learning coupled with molecular dynamics calculations to faithfully reproduce the multi-photon infrared dissociation (IRMPD) spectra obtained on the platform, of complex peptides, taking into account the presence of a multitude of conformers.

The success of this first work gave rise to an ANR PRCI in 2023 for a period of 3 years which will allow a consolidation of this collaboration with a view to studying, thanks among other things to infrared spectroscopy, non-covalent interactions between atoms. sulfur and aromatic groups in proteins and peptides.

Learn more: DOI: 10.1038/s42004-023-00835-3