Datasets:
metadata
license: cc-by-nd-4.0
tags:
- chemistry
- biology
- molecular dynamics
- neural network potential
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 413 K.
Availability
- torchmd-net dataloader
- playmolecule
- vmd script to load and analysis
Citing The Dataset
Please cite this manuscript for papers that use the mdCATH dataset:
Dataset Size
| Description | Value |
|---|---|
| Domains | 5,398 |
| Trajectories | 134,925 |
| 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 |