Publications by authors named "Yuzhuang Fu"

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Biosynthesis of γ-Alkylidenebutenolide Derivatives Reveals an Atom-Deleting Lactone Ring Contraction by Dual-Enzyme Cascade.
Cuiping Li, Yuzhuang Fu, Lijie Zhu, Qunyan Jiang, Liang Gu

J Am Chem Soc· November 2025

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Mechanistic insights into nerve agent VX detoxification by engineered phosphotriesterase.
Lingjuan He, Linquan Wang, Yuzhuang Fu, Dan Wang, Jiacheng Xian

Biochem Biophys Res Commun· September 2025

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A Dual-Focus Workflow for Simultaneously Engineering High Activity and Thermal Stability in Methyl Parathion Hydrolase.
Yingnan Li, Yuzhuang Fu, Xiling Chen, Shilong Fan, Zexing Cao

Angew Chem Int Ed Engl· November 2024

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Elucidating the Enzymatic Mechanism of Dihydrocoumarin Degradation: Insight into the Functional Evolution of Methyl-Parathion Hydrolase from QM/MM and MM MD Simulations.
Yuzhuang Fu, Jun Yu, Fangfang Fan, Binju Wang, Zexing Cao

J Phys Chem B· June 2024

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QM/MM and MM MD Simulations on Enzymatic Degradation of the Nerve Agent VR by Phosphotriesterase.
Jun Yu, Yuzhuang Fu, Zexing Cao

J Phys Chem B· August 2023

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How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations.
Zhanfeng Wang, Wenwen Diao, Peng Wu, Junfeng Li, Yuzhuang Fu

J Am Chem Soc· April 2023

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Biodegradation of 2,5-Dihydroxypyridine by 2,5-Dihydroxypyridine Dioxygenase and Its Mutants: Insights into O-O Bond Activation and Flexible Reaction Mechanisms from QM/MM Simulations.
Yuzhuang Fu, Binju Wang, Zexing Cao

Inorg Chem· December 2022

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Water-Regulated Mechanisms for Degradation of Pesticides Paraoxon and Parathion by Phosphotriesterase: Insight from QM/MM and MD Simulations.
Yuzhuang Fu, Fangfang Fan, Binju Wang, Zexing Cao

Chem Asian J· July 2022

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QM/MM and MM MD simulations on decontamination of the V-type nerve agent VX by phosphotriesterase: toward a comprehensive understanding of steroselectivity and activity.
Fangfang Fan, Yongchao Zheng, Yuzhuang Fu, Yuwei Zhang, He Zheng

Phys Chem Chem Phys· May 2022

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Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations.
Yuzhuang Fu, Yuwei Zhang, Fangfang Fan, Binju Wang, Zexing Cao

Phys Chem Chem Phys· January 2022

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Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO by Carbonic Anhydrase.
Yuzhuang Fu, Fangfang Fan, Yuwei Zhang, Binju Wang, Zexing Cao

Front Chem· July 2021

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Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature?
Changwei Wang, Yuzhuang Fu, Lina Zhang, David Danovich, Sason Shaik

J Comput Chem· April 2018

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