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uibcdf / BiFrEE

First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.
https://www.uibcdf.org/BiFrEE
MIT License
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License: MIT

BiFrEE

BiFrEE -Binding Free Energy Estimator- is an open library to estimate binding free energies of proteins complexes with the MM/GBSA method.

Make a wish

We wish we can in the future implement MM/PBSA and many other approaches to estimate the binding free energy between two or more molecules, any kind.

License

This project is under an MIT License. A copy of the license text is included in this repository.

Copyright

Copyright (c) 2022 The Mexico Children's Hospital Federico Gómez, its Unit of Research on Computational Biology and Drug Design, and authors.

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.5.

Contributors

A complete list of contributors can be found checking the insights section of this repository.

The main project authors and major contributors are: