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Establishing a new QM/MM design principle based on electronic-state responses
- January 26, 2026 at 10:07 PM
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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.
Originally published at Phys.org