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Xuehui Guo

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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 the need to retrain the MLP.

Xinhu Sha, Xuehui Guo, Ziyu Chen et al. · 0 citations