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Abstract: Starting from as early as the 70s, simulating rare structural rearrangements of macromolecules with computational methods such as Molecular Dynamics (MD) has been an outstanding problem. Despite many technological and theoretical advancement, simulations still struggle to surpass the millisecond time regime when many key rare events occur. In recent years, the potential utility of Quantum Computers (QC) for a multitude of problems has attracted a lot of attention both academically and from industrial companies. Are today’s admittedly suboptimal QCs -or at least the ones in the near future- good enough to help us sample the rare events in molecular systems more efficiently? To answer this question in this talk, I will introduce our newly devised hybrid path-sampling framework that combines a data-driven-based MD with QC (in the form of a quantum annealer). In contrast to the widely used Transition Path Sampling (TPS) approaches, the utilization of a Renormalization Group-based method (borrowed from nuclear physics) and QC enables us to sample transition pathways while reducing to a minimum the correlation between the paths. This allows the algorithm to search significantly different regions of the system’s free energy landscape while maintaining a high acceptance rate in the Metropolis criteria. After the introduction, I will explore and demonstrate the robustness of our method by presenting three distinct cases of its application, from a prototypically simple reaction up to a considerably more complex case of protein folding.
Danial Ghamari earned in Ms Degree in physics from Sharif University (Iran), his PhD in physics from U. Trento in 2023 and since then is postdoctoral researcher in the Department of Chemistry and Applied Biosciences of ETH Zurich, working in the group of Prof. Jeremy Richardson. His research encompasses the development an application of quantum-computing empowered enhanced sampling methods for classical molecular simulations and of path-integral-based methods to study rare chemical reactions.