[Hajime Hirao] Multiscale Modeling Studies of Metalloenzyme-like Porous Coordination Polymers: Elucidation of Catalytic Mechanisms and Design

Presto Researcher

Hajime Hirao

Department of Biology and Chemistry, City University of Hong Kong
Associate Professor

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Outline

Designing metalloenzyme-like competent catalysts based on porous coordination polymers (PCPs) requires a precise understanding of short-lived active species formed therein and a strategy to allow substrates to fully utilize the space within PCPs in the same way as substrates reacting within metalloenzymes. In this research project, state-of-the art computer simulation techniques will be used to achieve these goals. Atomistic-level knowledge amassed from our computational studies will be systemized for rational design of PCP-based catalysts.

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