zenodoopen
Rate-enhancing PETase mutations determined through DFT/MM molecular dynamics simulations†
<p>Raw data for classical MD simulations ran with Gromacs 2018.3 for the two mutants Asp83Asn and Asp89Asn.</p><p>Raw data for quantum mechanics/molecular mechanics simulations ran with CP2K 6.1 for the two mutants Asp83Asn and Asp89Asn.</p><p>Distance and free energy analysis from the QM/MM MD simulations for the wild-type and the two mutants Asp83Asn and Asp89Asn.</p>
ShareScore
36/100
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
- 4