mdCATH Processed Molecular Dynamics Trajectories

This dataset contains processed molecular dynamics (MD) trajectories from the mdCATH dataset, stored in NumPy (.npy) format.

Description

We provide atom14-representation MD trajectories extracted from the mdCATH dataset at 320K. The raw MD simulation data has been processed and converted into NumPy arrays for efficient loading and downstream tasks.

Dataset Structure

• full_data.csv: Contains protein names and their corresponding sequences for the entire dataset.
• test_0/ ~ test_4/: Each folder stores MD trajectories from a different random seed (seed_0 ~ seed_4), with each .npy file representing the trajectory of a single protein.

Details

• Temperature: 320K
• Frame interval: 1 ns
• Representation: atom14
• Format: .npy (NumPy arrays)