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

Explore the convergence of quantum-mechanical models and machine learning methods in molecular simulations through this 25-minute seminar by Prof. Alexandre Tkatchenko from the University of Luxembourg. Delve into the potential paradigm shift in tackling challenging applications, including modeling covalent materials, molecules, molecular crystals, surfaces, and proteins in explicit water. Gain insights into recent advances in QM/ML methodologies and understand the reality check on these developments. Examine the challenges that remain in enabling fully quantum dynamics of complex functional (bio)molecular systems. Learn about the future prospects for theoretical research in this field. Recorded on February 6, 2023, this Lennard-Jones Centre discussion group seminar provides a comprehensive overview of the current state and future directions of quantum (bio)molecular simulations.