https://github.com/uibcdf/bifree
First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.
https://github.com/uibcdf/bifree
Last synced: 6 months ago
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First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.
- Host: GitHub
- URL: https://github.com/uibcdf/bifree
- Owner: uibcdf
- License: mit
- Created: 2021-02-06T05:41:51.000Z (over 4 years ago)
- Default Branch: main
- Last Pushed: 2023-07-23T02:36:50.000Z (almost 2 years ago)
- Last Synced: 2024-04-15T07:43:16.808Z (about 1 year ago)
- Language: Python
- Homepage: https://www.uibcdf.org/BiFrEE
- Size: 5.84 MB
- Stars: 3
- Watchers: 3
- Forks: 2
- Open Issues: 3
-
Metadata Files:
- Readme: README.md
- Contributing: .github/CONTRIBUTING.md
- License: LICENSE
- Code of conduct: CODE_OF_CONDUCT.md
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README
[](https://opensource.org/licenses/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](LICENSE).
### Copyright
Copyright (c) 2022 [The Mexico Children's Hospital Federico Gómez](http://himfg.com.mx/), [its Unit of Research on Computational
Biology and Drug Design](http://uibcdf.org), and [authors](https://github.com/uibcdf/BiFrEE/graphs/contributors).
## Acknowledgements
Project based on the [Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.5.
## Contributors
A complete list of contributors can be found checking [the insights section of this
repository](https://github.com/uibcdf/BiFrEE/graphs/contributors).
The main project authors and major contributors are:
- Carlos Ramírez García
- Liliana M. Moreno Vargas
- Diego Prada Gracia