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Fully Quantum (Bio)Molecular Simulations: Dream or Reality?

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If you have a question about this talk, please contact Dr Christoph Schran.

The convergence between accurate quantum-mechanical (QM) models (and codes) with efficient machine learning (ML) methods seem to promise a paradigm shift in molecular simulations. Many challenging applications are now being tackled by increasingly powerful QM/ML methodologies. These include modeling covalent materials, molecules, molecular crystals, surfaces, and even whole proteins in explicit water ( In this talk, I attempt to provide a reality check on these recent advances and on the developments required to enable fully quantum dynamics of complex functional (bio)molecular systems. Multiple challenges are highlighted that should keep theorists in business for the foreseeable future.

This talk is part of the Lennard-Jones Centre series.

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