zenodoopen
All-atom Gromacs Trajectory of POPE/TOCL bilayer mixture
<p>All-atom bilayer mixture of POPE/TOCL 1:1 simulated in an NPT ensemble with Gromacs and the CHARMM36 force field from Castillo et al, 2022, Mol. Pharmaceutics. 19:1839-1852 (<a href="https://doi.org/10.1021/acs.molpharmaceut.1c00926">https://doi.org/10.1021/acs.molpharmaceut.1c00926</a>). The trajectory represents 530 ns with frames output every 20 ps. The bilayer has 120 lipids total (60 lipids per leaflet) and is hydrated with 100 waters/lipid and sodium ions to neutralize the system. The simulation was done at 37C (310.15K).</p> <p>POPE is 16:0,18:1 PE; TOCL is tetraoleoyl cardiolipin</p>
ShareScore
40/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 8
- Harmonization
- 8
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0