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Author

Daiqian Xie

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Review Jul 2026

Hybrid ML/MM Simulations for Computational Enzymology: Recent Advances and Challenges.

This Perspective surveys the central methodological challenges in developing ML/MM frameworks, including the generation of high-quality reference data and the treatment of multiscale coupling.

Xinhu Sha, Chenyu Wu, Daiqian Xie et al. · 0 citations
Aug 2026

Enhancing Machine-Learned Electrostatic Models with Linear Response Theory for Multiscale Simulations in Enzymes.

A physics-based framework for the relationship between the electrostatic energy and the electrostatic field generated by the MM environment, MIREANN exhibits powerful transferability in reproducing the free energy barriers predicted by QM/MM-MD with errors less than 0.5 kcal mol–1 for various enzyme variants without th...

Xinhu Sha, Xuehui Guo, Zi-Yu Chen et al. · 0 citations

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