Citation

If you use QuantumPDB in your research, please cite the following:

Dataset

The QuantumPDB dataset is available on Zenodo:

Kastner, D. W., Luo, W., Ho, W., Reinhardt, C. R., Keys, A., & Kulik, H. J. (2025). QuantumPDB Dataset. Zenodo. https://doi.org/10.5281/zenodo.17239737

@dataset{kastner2025quantumpdb,
  author    = {Kastner, David W. and Luo, Weiliang and Ho, Wilson and
               Reinhardt, Clorice R. and Keys, Allison and Kulik, Heather J.},
  title     = {{QuantumPDB Dataset}},
  year      = {2025},
  publisher = {Zenodo},
  doi       = {10.5281/zenodo.17239737},
  url       = {https://doi.org/10.5281/zenodo.17239737}
}

Software

The QuantumPDB source code is available on GitHub:

https://github.com/davidkastner/quantumpdb

Note

A manuscript describing the QuantumPDB methodology is currently under review. This page will be updated with the journal citation once published.