Datasets:
The Dataset Viewer has been disabled on this dataset.
mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics
This dataset comprises all-atom systems for 5,398 CATH domains, modeled with a state-of-the-art classical force field, and simulated in five replicates each at five temperatures from 320 K to 450 K.
Availability
Citing The Dataset
Please cite this manuscript for papers that use the mdCATH dataset:
Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis. "mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics" (arXiv:2407.14794)
Dataset Size
| Description | Value |
|---|---|
| Domains | 5,398 |
| Trajectories | 134,950 |
| Total sampled time | 62.6 ms |
| Total atoms | 11,671,592 |
| Total amino acids | 740,813 |
| Avg. traj. length | 464 ns |
| Avg. system size | 2,162 atoms |
| Avg. domain length | 137 AAs |
| Total file size | 3.3 TB |
- Downloads last month
- 1,893