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mdCATH: A Large-Scale MD Dataset for Data-Driven Computational Biophysics

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.… See the full description on the dataset page: https://huggingface.co/datasets/compsciencelab/mdCATH.

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