小澤さん(中央大学M2, 現:相川研D1)の研究成果が、Advanced Scienceに掲載されました。

QM/MM法の精度を支配するQM領域を、電子状態応答に基づき一意に決定する新たな手法を提案しました。
提案手法は、ターゲット系や計算レベルによらず有効であることを広く示しました。

Advanced Science

Ligand-Induced Electronic Response Enables Predictive QM/MM Simulations

Nichika Ozawa, Nahoko Kuroki, Hirotoshi Mori*
Adv. Sci. 13, 17, e19137:1–8 (2026.3.23).
DOI: 10.1002/advs.202519137

Predictive modeling of large molecular systems demands methods that combine quantum accuracy with scalability. Although hybrid quantum mechanics/molecular mechanics (QM/MM) simulations offer such a framework, their predictive power has been limited by the subjective and system-specific definition of the QM region. Here, we present an electronically informed protocol that objectively defines QM regions from ligand-induced orbital shifts and charge-redistribution, extracted in a single semiempirical fragment molecular orbital (FMO) calculation. Validated on both zeolite–guest and enzyme–inhibitor complexes, the method achieves chemical accuracy (within ∼1–2 kcal/mol on binding energies) while substantially reducing computational cost at the DFTB level. This cross-domain strategy reframes QM/MM as a transferable design principle, bridging solid-state catalysis and quantum biochemistry, and thereby providing a practical platform for predictive molecular engineering across diverse disciplines.