This repository contains code and analysis workflows for:
Membrane binding of a cyanobacterial ESCRT-III protein crucially involves the helix α1-3 hairpin conserved in all superfamily members Lukas Schlösser1, Mirka Kutzner1, Nadja Hellmann1, Denis Kiesewetter2,3, Julia Bieber1, Ndjali Quarta1, Xingwu Ge4, Tom Goetze5, Benedikt Junglas5, Fumiki Matsumura2, Mischa Bonn2, Frauke Gräter2,3, Carsten Sachse5, Lu-Ning Liu5, Carla Schmidt1, Camilo Aponte-Santamaría2, and Dirk Schneider1,6,*
1Department of Chemistry, Biochemistry, Johannes Gutenberg University, Mainz, Germany; 2Max- Plack Institute for Polymer Research, Mainz, Germany; 3Institute for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, Heidelberg, 69120, Germany; 4Institute of Systems, Molecular and Integrative Biology, University of Liverpool, Liverpool L69 7ZB, United Kingdom; 5Ernst-Ruska Centre for Microscopy and Spectroscopy with Electrons, ER-C-3: Structural Biology, Forschungszentrum Jülich, Jülich, Germany; 6Institute of Molecular Physiology, Johannes Gutenberg University Mainz, Mainz, Germany.
If you use this repository, please cite the following software used in the study and adhere to the GPL-3.0 license:
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GROMACS 2024.5
Abraham, M. et al. GROMACS 2024.5 Source code, Zenodo (2025).
DOI: 10.5281/zenodo.14732103 -
CHARMM-GUI
Feng, S., Park, S., Choi, Y. K., & Im, W. J. Chem. Theory Comput. 19, 2161–2185 (2023). -
MDAnalysis
Michaud-Agrawal, N. et al. J. Comput. Chem. 32, 2319–2327 (2011).
Gowers, R. J. et al. SciPy (2016), doi:10.25080/Majora-629e541a-00e -
NumPy
Harris, C. R. et al. Nature 585, 357–362 (2020) -
SciPy
Jones, E., Oliphant, T., Peterson, P., & others. SciPy: Open source scientific tools for Python (2001) -
pandas
McKinney, W. SciPy (2010), doi:10.25080/Majora-92bf1922-00a -
seaborn
Waskom, M. L. J. Open Source Softw. 6, 3021 (2021) -
matplotlib
Hunter, J. D. Comput. Sci. Eng. 9, 90–95 (2007) -
PyMOL
Schrödinger, LLC. The PyMOL Molecular Graphics System, Version 2.5.0 (2015)