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 torchmd net dataloader playmolecule scripts to load, convert and rebuild Citing The Dataset Please cite this manuscript for papers that use the mdCATH dataset: Mirarchi, A., Giorgino, T. & De Fabritiis, G. mdCATH: A Large Scale MD Dataset for Data Driven Computational Biophysics. Sci Data 11, 1299 (2024). https://doi.org/10.1038/s41597 024 04140 z. Preprint available at arXiv:2407.14794 (2024). 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
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