ATLAS: Resource for exploring molecular dynamics simulations, offering insights into the dynamics of proteins and other biomolecules.
MISATO: machine learning dataset of protein–ligand complexes for structure-based drug discovery
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications (5000 protein-ligand complexes) (dataset).
mdCatch: dataset generated through an extensive set of all-atom molecular dynamics simulations of a diverse and representative collection of protein domains
