pMHC-TCR MD and Free Energy Workflow Documentation

Documentation to deploy and use automated workflows for conformational simulations and free energy computations of pMHC-TCR proteins complexes using GROMACS and PyCOMPSs.

Start here: Quickstart Guide · Source code: GitHub Repository

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This is part of the GANANA Life Science pillar (WP3) - Project 3 "Framework for AI-driven Immunogenic Peptide Prediction".