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• W2912961094 startingPage "2482" @default.
• W2912961094 abstract "The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the target is a reaction proceeding in a multistep mechanism such as the Retro-Aldol reaction. The goal of this work is to study the reaction mechanism of the most efficient de novo retro-aldolase design, the RA95.5-8F, and to understand the origin of its catalytic power. Our theoretical studies have been based on the analysis of free-energy surfaces employing hybrid QM/MM molecular dynamics simulations, with the QM subset of atoms described by semiempirical (AM1) and DFT (M06-2X) methods. The complete free-energy landscape of the reaction, generated in terms of potentials of mean force for each step, suggest that the rate-limiting step corresponds to the decomposition of an enamine intermediate into a Schiff base. This result agrees with the experimental data. Computed inverse secondary de..." @default.
• W2912961094 created "2019-02-21" @default.
• W2912961094 creator A5002277303 @default.
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• W2912961094 date "2019-02-05" @default.
• W2912961094 modified "2023-10-17" @default.
• W2912961094 title "QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design" @default.
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• W2912961094 doi "https://doi.org/10.1021/acscatal.8b04457" @default.
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