Near-quantum-accuracy all-atom enzyme simulations, ~1000x faster than SOTA QM/MM, match experiments
BenBlaiszik · x · 2026-09-11
Researchers from Andrew Ferguson's group at UChicago and the Levine team can now simulate entire enzyme systems with explicit solvent (100k atoms) at near-quantum accuracy, matching real experimental measurements of enzyme activity — roughly 1000x faster than SOTA QM/MM methods. The team invites the community to try the tools for enzyme reaction mechanism studies.
Related event: AI speeds up full-atom enzyme simulations ~1000x at near-quantum accuracy(2 posts)→
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