A research team has proposed a new design principle for QM/MM (quantum mechanics/molecular mechanics) simulations. The approach enables objective and automatic determination of the quantum-mechanical region based on electronic-state changes, addressing a long-standing challenge in multiscale molecular simulations.

The researchers included Professor Hirotoshi Mori (Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University), together with Nichika Ozawa (first-year Ph.D. student at Ochanomizu University) and Assistant Professor Nahoko Kuroki of Ochanomizu University.

The findings are published in the journal Advanced Science as a cover article.