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license: CC BY-ND 4.0</br> |
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- Chemistry |
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- Biology |
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- Molecular Dynamics |
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- Neural Network Potential |
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# mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics |
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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. |
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## Availability |
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- [torchmd-net dataloader](https://github.com/torchmd/torchmd-net/blob/main/torchmdnet/datasets/mdcath.py) |
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- [playmolecule](https://open.playmolecule.org/mdcath) |
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- [vmd script to load and analysis] |
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## Citing The Dataset |
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Please cite this manuscript for papers that use the mdCATH dataset: |
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Antonio Mirarchi, Toni Giorgino, Gianni De Fabritiis. "mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics" ([arXiv:2407.14794](https://arxiv.org/abs/2407.14794v1)) |
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## Dataset Size |
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| Description | Value | |
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| Domains | 5,398 | |
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| Trajectories | 134,950 | |
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| Total sampled time | 62.6 ms | |
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| Total atoms | 11,671,592 | |
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| Total amino acids | 740,813 | |
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| Avg. traj. length | 464 ns | |
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| Avg. system size | 2,162 atoms | |
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| Avg. domain length | 137 AAs | |
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| Total file size | 3.3 TB | |
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