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Author

Meng Gao

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2 papers indexed here

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Preprint Sep 2026

Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential

Electronic rearrangements associated with bond forming/breaking in catalytic enzymes require quantum mechanical (QM) treatment beyond classical molecular mechanics (MM). Hybrid QM/MM methods enable tractable simulations but require system-specific setup and are sensitive to the QM region choice and treatment of the QM/...

Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal et al. · 0 citations
Preprint Sep 2026

Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential

Electronic rearrangements associated with bond forming/breaking in catalytic enzymes require quantum mechanical (QM) treatment beyond classical molecular mechanics (MM). Hybrid QM/MM methods enable tractable simulations but require system-specific setup and are sensitive to the QM region choice and treatment of the QM/...

Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal et al. · 0 citations

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