Author

E. Chan

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Open access Sep 2026

Machine learned potentials with electrostatic embedding accurately capture Kemp eliminase reactivity

EMLE-based ML/MM MD simulations are established as a potential route for fast and accurate assessment of barriers in computational screening for enzyme design and capture the ∼4 kcal/mol difference in barrier between the two observed in experiment.

Abbie Lear, E. Chan, Kirill Zinovjev et al. · bioRxiv · 0 citations