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license: cc-by-nd-4.0 |
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tags: |
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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 413 K. |
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## Availability |
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- torchmd-net dataloader |
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- playmolecule |
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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" (to appear) |
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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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