ML interatomic potentials enable full-atomic enzyme reaction sims at 30-60k atoms
CatAstro_Piyush · x · 2026-09-11
New work uses machine-learned interatomic potentials (MLIPs) to simulate enzymatic reactions in full atomic detail at 30-60k atoms.
- The problem: enzymes are hard to model — accurate quantum methods are too expensive at this scale, while cheaper approximations struggle to describe reactivity.
- The approach: MLIPs offer both speed and accuracy, making large-scale reactive simulations feasible.
- Status: the authors stress it's early days, but say the work previews where the field is headed.
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