GithubHelp home page GithubHelp logo

uibcdf / bifree Goto Github PK

View Code? Open in Web Editor NEW
3.0 3.0 2.0 5.98 MB

First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.

Home Page: https://www.uibcdf.org/BiFrEE

License: MIT License

Python 50.48% Jupyter Notebook 49.24% Shell 0.29%

bifree's Introduction

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:

  • Carlos Ramírez García
  • Liliana M. Moreno Vargas
  • Diego Prada Gracia

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.