R
Rong-Zhen Liao
Researcher at Huazhong University of Science and Technology
Publications - 156
Citations - 3700
Rong-Zhen Liao is an academic researcher from Huazhong University of Science and Technology. The author has contributed to research in topics: Catalysis & Chemistry. The author has an hindex of 29, co-authored 122 publications receiving 2819 citations. Previous affiliations of Rong-Zhen Liao include Beijing Normal University & Max Planck Society.
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Quantum chemical studies of mechanisms for metalloenzymes.
TL;DR: The most often encountered reaction of the Fe(III)−O2 species is an electrophilic attack on an electron-rich (co)substrate that yields an Fe(II) intermediate with a peroxide bridge between the ferrous ion and an organic molecule (Figure 57).
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Electrocatalytic water oxidation by a dinuclear copper complex in a neutral aqueous solution.
Xiaojun Su,Meng Gao,Lei Jiao,Rong-Zhen Liao,Per E. M. Siegbahn,Jin-Pei Cheng,Ming-Tian Zhang +6 more
TL;DR: DFT calculations suggest that the O-O bond formation takes place by an intramolecular direct coupling mechanism rather than by a nucleophilic attack of water on the high-oxidation-state Cu(IV)=O moiety.
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Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase.
Rong-Zhen Liao,Walter Thiel +1 more
TL;DR: In the case of acetylene hydratase, a model with 408 QM atoms thus seems sufficient to achieve convergence in the computed relative energies to within 1–2 kcal/mol, and rather small variations in the relative energies from single‐point QM‐only and QM/MM calculations.
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Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations
TL;DR: A new mechanism in which the acetylene substrate first displaces the W-coordinated water molecule, and then undergoes a nucleophilic attack by the water molecule assisted by an ionized Asp13 residue at the active site is proposed.
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Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-dependent Acetylene Hydratase
Rong-Zhen Liao,Walter Thiel +1 more
TL;DR: Detailed residue interaction analyses and comparisons between QM/MM results with electronic and mechanical embedding and QM-only results without and with continuum solvation show that the protein environment plays a key role in determining the mechanistic preferences in acetylene hydratase.