Difference between revisions of "Jean-Noël Grad"
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Jean-Noël Grad
PhD student
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=== Publications === | === Publications === | ||
| + | <bibentry>rafieiolhosseini22a</bibentry> | ||
<bibentry>szuttor21a</bibentry> | <bibentry>szuttor21a</bibentry> | ||
<bibentry>meiners21a</bibentry> | <bibentry>meiners21a</bibentry> | ||
| − | |||
<bibentry>anzt21a</bibentry> | <bibentry>anzt21a</bibentry> | ||
<bibentry>flemisch20a</bibentry> | <bibentry>flemisch20a</bibentry> | ||
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As an attendee: | As an attendee: | ||
* [https://dini.de/veranstaltungen/workshops/forschungssoftware-managen/ Managing Research Software], DINI/nestor workshop, September 15th-16th 2022. | * [https://dini.de/veranstaltungen/workshops/forschungssoftware-managen/ Managing Research Software], DINI/nestor workshop, September 15th-16th 2022. | ||
| − | ** talk: Jean-Noël Grad, Alexander Reinauer, Rudolf Weeber, Christian Holm, ''Managing sustainable and community-driven research software in physics'' ([https://www.forschungsdaten.org/ | + | ** talk: Jean-Noël Grad, Alexander Reinauer, Rudolf Weeber, Christian Holm, ''Managing sustainable and community-driven research software in physics'' ([https://www.forschungsdaten.org/images/0/05/05-Grad-Managing_sustainable_and_community-driven_research_software_in_physics.pdf talk slides], [https://www.forschungsdaten.org/index.php/Workshop_Forschungssoftware_managen workshop program]) |
* [https://se-2022.gi.de Software Engineering (SE) '22], February 21th-25th 2022. | * [https://se-2022.gi.de Software Engineering (SE) '22], February 21th-25th 2022. | ||
** talk: Jean-Noël Grad, Rudolf Weeber, Markus Holzer and Christian Holm, [https://pad.gwdg.de/XsfpS3qtSNOgSPcMKIEeCw?view#Making-use-of-established-codes-instead-of-re-inventing-the-wheel-Using-lattice-based-methods-from-waLBerla-into-ESPResSo ''Making use of established codes instead of re-inventing the wheel: Using lattice-based methods from waLBerla into ESPResSo''], rSE 22 Track ([https://owncloud.gwdg.de/index.php/s/wRclS2MAilTXkOz?path=%2F20220224_Thursday%2F11%3A00%20-%20Room%20Schniecke%20-%20Sustainability%20%2B%20HPC talk slides]). | ** talk: Jean-Noël Grad, Rudolf Weeber, Markus Holzer and Christian Holm, [https://pad.gwdg.de/XsfpS3qtSNOgSPcMKIEeCw?view#Making-use-of-established-codes-instead-of-re-inventing-the-wheel-Using-lattice-based-methods-from-waLBerla-into-ESPResSo ''Making use of established codes instead of re-inventing the wheel: Using lattice-based methods from waLBerla into ESPResSo''], rSE 22 Track ([https://owncloud.gwdg.de/index.php/s/wRclS2MAilTXkOz?path=%2F20220224_Thursday%2F11%3A00%20-%20Room%20Schniecke%20-%20Sustainability%20%2B%20HPC talk slides]). | ||
Revision as of 13:33, 23 September 2022
PhD student
| Office: | 1.041 |
|---|---|
| Phone: | +49 711 685-67715 |
| Fax: | +49 711 685-63658 |
| Email: | jgrad _at_ icp.uni-stuttgart.de |
| Address: | Jean-Noël Grad Institute for Computational Physics Universität Stuttgart Allmandring 3 70569 Stuttgart Germany |
Research software engineer
ORCID: 0000-0002-5821-4912
GitHub: jngrad
Publications
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Neda Rafieiolhosseini, Matthias Killa, Thorben Neumann, Niklas Tötsch, Jean-Noël Grad, Alexander Höing, Thies Dirksmeyer, Jochen Niemeyer, Christian Ottmann, Shirley K. Knauer, Michael Giese, Jens Voskuhl, Daniel Hoffmann.
Computational model predicts protein binding sites of a luminescent ligand equipped with guanidiniocarbonyl-pyrrole groups.
Beilstein Journal of Organic Chemistry 18(1):1322–1331, 2022.
[PDF] (3.4 MB) [Preprint] [DOI]
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Kai Szuttor, Florian Weik, Jean-Noël Grad, Christian Holm.
Modeling the current modulation of bundled DNA structures in nanopores.
The Journal of Chemical Physics 154(5):054901, 2021.
[PDF] (3.0 MB) [Preprint] [DOI]
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Annika Meiners, Sandra Bäcker, Inesa Hadrović, Christian Heid, Christine Beuck, Yasser B. Ruiz-Blanco, Joel Mieres-Perez, Marius Pörschke, Jean-Noël Grad, Cecilia Vallet, Daniel Hoffmann, Peter Bayer, Elsa Sánchez-García, Thomas Schrader, Shirley K. Knauer.
Specific inhibition of the Survivin–CRM1 interaction by peptide-modified molecular tweezers.
Nature Communications 12(1):1505, 2021.
[PDF] (2.5 MB) [DOI]
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Hartwig Anzt, Felix Bach, Stephan Druskat, Frank Löffler, Axel Loewe, Bernhard Y. Renard, Gunnar Seemann, Alexander Struck, Elke Achhammer, Piush Aggarwal, Franziska Appel, Michael Bader, Lutz Brusch, Christian Busse, Gerasimos Chourdakis, Piotr Wojciech Dabrowski, Peter Ebert, Bernd Flemisch, Sven Friedl, Bernadette Fritzsch, Maximilian D. Funk, Volker Gast, Florian Goth, Jean-Noël Grad, Jan Hegewald, Sibylle Hermann, Florian Hohmann, Stephan Janosch, Dominik Kutra, Jan Linxweiler, Thilo Muth, Wolfgang Peters-Kottig, Fabian Rack, Fabian H.C. Raters, Stephan Rave, Guido Reina, Malte Reißig, Timo Ropinski, Joerg Schaarschmidt, Heidi Seibold, Jan P. Thiele, Benjamin Uekermann, Stefan Unger, Rudolf Weeber.
An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action [version 2; peer review: 2 approved].
F1000Research 9(295), 2021.
[PDF] (912 KB) [Preprint] [DOI]
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Bernd Flemisch, Sibylle Hermann, Christian Holm, Miriam Mehl, Guido Reina, Benjamin Uekermann, David Boehringer, Thomas Ertl, Jean-Noël Grad, Dorothea Iglezakis, Alexander Jaust, Timo Koch, Anett Seeland, Rudolf Weeber, Florian Weik, Kilian Weishaupt.
Umgang mit Forschungssoftware an der Universität Stuttgart.
Technical report, Universität Stuttgart, 2020.
[PDF] (134 KB) [DOI]
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Daniel Smolin, Niklas Tötsch, Jean-Noël Grad, Jürgen Linders, Farnusch Kaschani, Markus Kaiser, Michael Kirsch, Daniel Hoffmann, Thomas Schrader.
Accelerated trypsin autolysis by affinity polymer templates.
RSC Advances 10(48):28711-28719, 2020.
[PDF] (1000 KB) [DOI]
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Alba Gigante, Jean-Noël Grad, Jeroen Briels, Maria Bartel, Daniel Hoffmann, Christian Ottmann, Carsten Schmuck.
A new class of supramolecular ligands stabilizes 14-3-3 protein–protein interactions by up to two orders of magnitude.
Chemical Communications 55(1):111-114, 2019.
[PDF] (2.1 MB) [DOI]
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Jean-Noël Grad, Alba Gigante, Christoph Wilms, Jan Nikolaj Dybowski, Ludwig Ohl, Christian Ottmann, Carsten Schmuck, Daniel Hoffmann.
Locating Large, Flexible Ligands on Proteins.
Journal of Chemical Information and Modeling 58(2):315–327, 2018.
[PDF] (4.8 MB) [Preprint] [DOI]
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Martin Ehlers, Jean-Noël Grad, Sumit Mittal, David Bier, Marcel Mertel, Ludwig Ohl, Maria Bartel, Jeroen Briels, Marius Heimann, Christian Ottmann, Elsa Sanchez-Garcia, Daniel Hoffmann, Carsten Schmuck.
Rational Design, Binding Studies, and Crystal-Structure Evaluation of the First Ligand Targeting the Dimerization Interface of the 14-3-3ζ Adapter Protein.
ChemBioChem 19(6):591-595, 2018.
[PDF] (1.2 MB) [DOI]
Workshops
As a co-organizer:
- Simulating the dynamics of soft matter with ESPResSo, PyStencils and LbmPy, Institute for Computational Physics, University of Stuttgart, Germany, October 10th-14th, 2022, upcoming event.
- Combining particle-based and continuum modelling in soft matter physics with ESPResSo, PyStencils, and LbmPy, Institute for Computational Physics, University of Stuttgart, Germany, October 11th-15th 2021, hybrid event.
- ESPResSo and Python: Versatile Tools for Soft Matter Research, Institute for Computational Physics, University of Stuttgart, Germany, October 5th-9th 2020, online event.
- Active, Charged, and Magnetic Soft Matter Simulations with ESPResSo, Institute for Computational Physics, University of Stuttgart, Germany, October 7th-11th 2019.
As an attendee:
- Managing Research Software, DINI/nestor workshop, September 15th-16th 2022.
- talk: Jean-Noël Grad, Alexander Reinauer, Rudolf Weeber, Christian Holm, Managing sustainable and community-driven research software in physics (talk slides, workshop program)
- Software Engineering (SE) '22, February 21th-25th 2022.
- talk: Jean-Noël Grad, Rudolf Weeber, Markus Holzer and Christian Holm, Making use of established codes instead of re-inventing the wheel: Using lattice-based methods from waLBerla into ESPResSo, rSE 22 Track (talk slides).
- Lamprecht, Barker, Martinez. What do we (not) know about RSE? International Series of Online Research Software Events (SORSE), October 30th 2020.
- Lamprecht, Katz, Psomopoulos et al. FAIR 4 Research Software. International Series of Online Research Software Events (SORSE), November 19th 2020.
- notes published in Gruenpeter et al. SORSE2020 outputs for the FAIR4RS workshop. Zenodo, 2020.
- Loewe, Katerbow, Seemann, Bach, Druskat. Herausforderungen für die nachhaltige Entwicklung, Bereitstellung und Pflege von Forschungssoftware in Deutschland. deRSE19, Albert Einstein Science Park, Potsdam, Germany, June 5th 2019.
- Loewe, Bach, Druskat, Renard, Seemann. Nachhaltigkeit von Forschungssoftware. DFG-Rundgespräch, Robert Koch-Institut, Berlin, Germany, November 7th-8th 2019.
- notes published in Struck et al. A Guide for Publishing, Using, and Licensing Research Software in Germany, Zenodo, 2020.
- de-RSE Position 001 published in Anzt et al. An environment for sustainable research software in Germany and beyond: current state, open challenges, and call for action [version 2; peer review: 2 approved], F1000Research, 2021.
Teaching
- ESPResSo Block course (WiSe 20/21)
- ESPResSo Block course (WiSe 21/22)
- ESPResSo Block course (WiSe 22/23)