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  1. BAT.py BAT.py Public

    The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER and OpenMM simulation packages.

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  2. GHOAT.py GHOAT.py Public

    The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.

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  3. APPFEL.py APPFEL.py Public

    The Automated Protein-Protein Free Energy tooL (APPFEL.py) is designed to calculate the affinity of any protein-protein complex starting only from the complex three-dimensional structure.

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