README.md

Espaloma-0.3.0-manuscript

This repository summarizes the repositories to create and validate espaloma-0.3

Manifest

• 01-download-qca-dataset/ - Download QM data from QCArchive
• 02-refit-espaloma/ - Refit espaloma using QM datasets downloaded from QCArchive
• 03-geometry-benchmark - Small molecule geometry benchmark
• 04-protein-ligand-alchemy/ - Alchemical protein-ligand binding free energy benchmark
• 05-protein-ligand-vanilla/ - Protein-ligand standard MD simulation

Contributors

• Kenichiro Takaba
• Iván Pulido
• Pavan Kumar Behara
• Mike Henry
• Hugo MacDermott-Opeskin
• John D. Chodera
• Yuanqing Wang

Citation

@misc{takaba2023machinelearned,
      title={Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond}, 
      author={Kenichiro Takaba, Iván Pulido, Pavan Kumar Behara, Chapin E. Cavender, Anika J. Friedman, Michael M. Henry, Hugo MacDermott Opeskin, Christopher R. Iacovella, Arnav M. Nagle, Alexander Matthew Payne, Michael R. Shirts, David L. Mobley, John D. Chodera, Yuanqing Wang},
      year={2023},
      eprint={2307.07085},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph}
}

License

MIT license