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

Explore the convergence of quantum-mechanical models and machine learning in molecular simulations through this one-hour lecture by Alexandre Tkatchenko from the University of Luxembourg. Delve into the potential paradigm shift in simulating complex molecular systems, including covalent materials, molecules, and proteins in water. Examine the challenges and recent advances in fully quantum dynamics of functional biomolecular systems. Discover the importance of ensuring accuracy in high-level quantum mechanical methods, describing long-range interactions, and treating quantum electrodynamic effects. Learn about the development of efficient and transferable machine learning architectures for molecules and materials. Investigate the quantum nature of nuclei and the influence of external environments on simulations. Gain insights into the future of fully quantum biomolecular simulations and the ongoing research required to achieve this long-held dream in molecular science.