Conformational Differences of Proteins with the example for pentameric ligand-gated ion channels

If you don't want to install the application you can visit fkoniuszewski.pythonanywhere.com to view the results.

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Separation into two parts

1. The application itself with finished calculations for the three binding sites as you will see in fkoniuszewski.pythonanywhere.com -> Folder Application

2. The methods to calculate the conformational differences of pockets -> Folder Methods

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Usage

You will need Python 3.x

1. Clone repository
2. cd into the Application folder and install requirements (pip install -r requirements.txt)
3. To run the code: python OneSider.py

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Please cite: Front. Mol. Biosci. doi: 10.3389/fmolb.2022.860246