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PETase learns from LCC: Redesigning enzymatic reactivity with probability-based simulations
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DOI：10.1016/j.chempr.2026.103201.png)
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Abstract
En 中文
• Committor-based enhanced sampling resolves competing PETase acylation pathways • LCCICCG follows a single stepwise route via a stabilized tetrahedral intermediate • Structural and Fukui-derived descriptors pinpoint key residues for catalytic activity • PETaseW159H/I208V mimics the LCCICCG mechanism, boosting the reaction rate by 24%
Keywords:
enzymatic catalysis
committor function
free energy calculations
molecular dynamics
enzyme engineering
fukui functions
transition state ensemble
SDG9: Industry, innovation, and infrastructure
SDG12: Responsible consumption and production
SDG13: Climate action
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