MD signal transduction calculation
Project description
mdpath
MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral angle movements throughout an MD simulation.
Instalation
MDPath can be easily installed using pip
pip install mdpath
All dependencies are automatically installed along with the package.
Usage
MDPath can be accesed from the comandline. Acces this command to get an overview of all availible flags:
mdpath -h
For a detailed description of the available options and outputs, see: https://mdpath.readthedocs.io
Citing this work
When using this tool for your research please reference this article:
Doering, N. P., Taterra, M., Bermúdez, M., & Wolber, G. (2025). MDPath: Unraveling allosteric communication paths of drug targets through molecular dynamics simulations. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.5c01590
Copyright
Copyright (c) 2024, Niklas Piet Doering and Marvin Taterra
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.
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