Supplementary data for IDPFold2

Supplementary data for Extending Conformational Ensemble Prediction to Multidomain Proteins and Protein Complexes.

Contents:

• Checkpoints:

  • IDPFold2_ema_0.999_260114.pth: Inference, EMA checkpoint for training.

  • IDPFold2_260114.pth: For training.

• Metadata of the training set:

  • train_set_metadata.zip: Containing information of all used training datasets.

• Benchmark data:

  • Peptone_SAXS.tgz: Generated ensembles backmapped with cg2all, SAXS profiles and reweighted results.

  • Peptone_CS.tgz: Generated ensembles, CS profiles and reweighted results.

  • Peptone_Integrative.tgz: Generated ensembles, SAXS and CS data, and reweighted results.

Update_260807:

Following contents are shared through Google Drive, because I cannot upload anything to Zenodo these days...

• Plot bundle
• Scripts and data for ablation study
• Predicted structures for
  • Bioemu-benchmark cases
  • Fast folding proteins and CATH domains
  • Multimers