Skip to main navigation Skip to search Skip to main content

AIFM1-AK2 MD Trajectories

  • Ayşe Berçin Barlas (Creator)
  • Ezgi Karaca (Creator)
  • Fabian Schildhauer (Contributor)
  • Petra SJ Ryl (Contributor)
  • Simon Lauer (Contributor)
  • Swantje Lenz (Contributor)
  • Vasileios Ouzounidis (Contributor)
  • Kate Jeffrey (Contributor)
  • Daniel Cosmin Marcu (Contributor)
  • Francis J. O'Reilly (Contributor)
  • Andrea Graziadei (Contributor)
  • Marchel Stuiver (Contributor)
  • Kita Schmidt (Contributor)
  • Helge Ewers (Contributor)
  • Christian Mt Spahn (Contributor)
  • Karl Emanuel Busch (Contributor)
  • Dhanya Cheerambathur (Contributor)
  • David Schwefel (Contributor)
  • Juri Rappsilber (Contributor)
  • Francis J. O’Reilly (Project Member)

Dataset

Description

Ensembles extracted from the MD trajectories of 2xAIFM1(NAD+FAD):AK2 and 2xAIFM1(NAD+FAD):AK2 complexes. For each complex, we generated a 2x2 µs long trajectory (totally 4 µs) and recorded structural snapshots at each 0.5 ns, leading to 2x4001 conformers per complex. Detailed MD protocol is described at https://www.biorxiv.org/content/10.1101/2024.08.22.609182v1.full

Data Citation

Barlas, A. B., & Karaca, E. (2025). AIFM1-AK2 MD Trajectories [Data set]. Zenodo. https://doi.org/10.5281/zenodo.15077557
Date made available24 Mar 2025
PublisherZenodo

Access Dataset

  • An NADH-controlled gatekeeper of ATP synthase

    Schildhauer, F., Ryl, P. S. J., Lauer, S. M., Lenz, S., Barlas, A. B., Ouzounidis, V. R., Jeffrey, K., Marcu, D.-C., O’Reilly, F. J., Graziadei, A., Stuiver, M., Schmidt, K., Ewers, H., Spahn, C. M. T., Karaca, E., Busch, K. E., Cheerambathur, D., Schwefel, D. & Rappsilber, J., 3 Jul 2025, In: Molecular Cell. 85, 13, p. 2567-2580.e12 27 p.

    Research output: Contribution to journal › Article › peer-review

    Open Access
    File

Cite this