Chemistry Seminar Presented by Professor Sijia Dong (Northeastern University)Computational Strategies for Photoenzyme Design: Physics-Based Simulations, Data-Driven Approaches, and Quantum Computing

The Department of Chemistry is excited to host Professor Sijia Dong (Northeastern University) on Tuesday, October 28, 2025 for a departmental seminar. Photoenzymes are emerging protein-based photocatalysts that are repurposed from natural enzymes for non-natural reactions difficult for small-molecule catalysts. They exhibit extraordinary selectivity, scalability, and tunability, and offer a promising new toolbox for solar to chemical energy conversion and chemical synthesis. However, the understanding and design of photoenzymes pose several challenges. First, accurate first-principles simulations of the electronic structure of macromolecules are usually computationally expensive, especially those that involve strong electron correlation. In this talk, I will discuss our computational strategies, including data-driven methods and quantum computing, particularly quantum annealing, to tackle this challenge. Second, existing enzyme design strategies do not consider electronic excited states, and photoenzyme engineering has mainly relied on directed evolution. I will discuss our work on physics-informed computational photoenzyme design, where we combine physics-based simulations and data-driven methods to demonstrate that microenvironment tuning is a promising design strategy for photoenzymes and other macromolecular photocatalysts. To learn more about Prof. Sijia Dong (Northeastern University) research, please visit: https://cos.northeastern.edu/people/sijia-dong/ Seminar hosted by Prof. David Beratan