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.

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Researchers have developed a new design principle for QM/MM simulations that automatically determines the quantum-mechanical region based on electronic-state responses like charge redistribution and molecular orbital energy changes. This approach eliminates the subjective boundary definition that has plagued conventional QM/MM methods, improving reproducibility and predictive reliability. The principle was validated across diverse systems including inorganic porous materials and biomolecular systems, maintaining chemical accuracy while being compatible with various quantum-chemical methods like DFT and ab initio approaches. Future integration with machine learning could enable automated design of complex materials and reaction systems.

Establishing a new QM/MM design principle based on electronic-state responses