myuxu/ITrace

ITrace All-atom molecular-dynamics trajectories for 245 experimentally determined class I pMHC–TCR complexes, each simulated in three independent 200 ns replicas — 735 trajectories, 147 µs of aggregate sampling. Of the 245 source structures, 243 were solved by X-ray diffraction and 2 by cryo-electron microscopy (9rup, 4.11 Å; 9rxm, 3.0 Å). Trajectory records are identified as <pdb_id>_run<replica>, for example 1ao7_run3. Files must never be paired across records. An interactive… See the full description on the dataset page: https://huggingface.co/datasets/myuxu/ITrace.

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