Published March 24, 2025 | Version v1
Dataset Open

AIFM1-AK2 MD Trajectories

Creators

  • 1. Izmir Biomedicine and Genome Center
  • 2. ROR icon Dokuz Eylül University
  • 3. Izmir Biomedicine and Genome Center & Dokuz Eylul University

Contributors

  • 1. ROR icon Technische Universität Berlin
  • 2. ROR icon Charité - Universitätsmedizin Berlin
  • 3. ROR icon University of Edinburgh
  • 4. University of Edinurgh
  • 5. ROR icon Center for Cancer Research
  • 6. ROR icon Human Technopole
  • 7. ROR icon Freie Universität Berlin

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

Files

Files (4.6 GB)

Name Size Download all
md5:56ebee6e8a6ab8054c7e0dcba050c043
2.3 GB Download
md5:5bc3c105022420256718447d18640eb8
2.3 GB Download