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Molecular dynamics (MD) is one of the most commonly used techniques in computational chemistry and biophysics for biomolecular modeling. However, MD has a steep learning curve, regarding both the underlying theory and the software. During this session, you will learn some of the main principles behind MD simulation and analysis of protein-ligand systems, using the Galaxy platform to provide an intuitive, graphical interface to the MD engine and analysis software. We will then show you how to scale-up to high-throughput MD using Galaxy collections.
Prerequisites- Basic familiarity with Galaxy