zenodoopen
MD Simulation data, results and scripts for "Simulating the Skin Permeation Process of Ionizable Molecules"
<p>Input and output data from MD simulations in the "Simulating the Skin Permeation Process of Ionizable Molecules" article.</p> <p>The data of the uncharged permeants were already published in Lundborg et al. <br>Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates. Biophys. J. 2022, 121, 3837-3849.</p> <p>Also includes scripts to rerun the analyses.</p>
ShareScore
32/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 0
ScienceDex for faculty
Your academic CV and NIH biosketch
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