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:
