Conceptual diagram (IMAGE)

Chuo University

Conceptual diagram

Caption

In material systems (left: examples of zeolites and organic structure-directing agents) and biomolecular systems (right: examples of enzymes and inhibitors), electronic states change locally due to intermolecular interactions. This study presents a new principle for automatically identifying "QM/MM boundaries", —which have long been a source of experience-dependent limitations in QM/MM calculations— using electronic state response as a guide.

Credit

MORI Hirotoshi, Professor, Department of Applied Chemistry, Faculty of Science and Engineering, Chuo University OZAWA Nichika, First-year Ph.D. Student, Ochanomizu University KUROKI Nahoko, Assistant Professor, Ochanomizu University

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CC BY-ND

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