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
Clone this repository
Open a new terminal and clone this repository
cd ~
git clone https://github.com/NDoering99/mdpath.git
Install the openmmdl package with pip
Now you can easily install the package using pip from the cloned repository
cd ./mdpath
pip install .
All dependencies will be automatically istalled alongside the package.
Usage
MDPath can easily be accesed from the comandline. Acces this comand to get an overview of all availible flags:
mdpath -h
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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