Dynamic charge distribution as a key driver of catalytic reactivity in an artificial metalloenzyme
Year: 2026
Type: article
Abstract: Dynamic charge coupling between key mimochrome residues governs reactivity. Simulations and experiments show that disrupting Glu2′–Lys11 coupling reduces turnover number by seven fold, guiding metalloenzyme design.
Source: Chemical Science
DOI: 10.1039/d6sc05720a
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
Funders: National Science Foundation, U.S. Department of Energy, Arnold and Mabel Beckman Foundation, European Commission, National Institutes of Health, Office of Science, National Institute of General Medical Sciences, Division of Chemical, Bioengineering, Environmental, and Transport Systems, Basic Energy Sciences, NextGenerationEU
Awards: G1964401491, G1996370106, CAREER: Revealing spin-state-dependent reactivity in open-shell single atom catalysts with systematically-improvable computational tools, G4741724407, MOLECULAR UNDERSTANDING OF BIFUNCTIONAL SOLID LEWIS ACID ZEOLITES FOR THE C-C COUPLING OF ALPHA KETO ACIDS, G614899958, Graduate Research Fellowship Program (GRFP), G7268552007, G8178752565, G9000385140, Revealing Nature's Blueprints for Single-Site Catalysis of C-H Activation with First-principles Modeling and Machine Learning
OpenAlex ID: W7214748661