Yuzhuang Fu

Hydrogen‐ and Halogen‐Bonds between Ions of like Charges: Are They Anti‐Electrostatic in Nature?

Changwei Wang, Yuzhuang Fu, Lina Zhang et al. · Journal of Computational Chemistry · 2017 · 59 citations

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 et al. · Journal of the American Chemical Society · 2023 · 49 citations

Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations

Yuzhuang Fu, Yuwei Zhang, Fangfang Fan et al. · Physical Chemistry Chemical Physics · 2021 · 20 citations

Conformational Change of H64 and Substrate Transportation: Insight Into a Full Picture of Enzymatic Hydration of CO2 by Carbonic Anhydrase

Yuzhuang Fu, Fangfang Fan, Yuwei Zhang et al. · Frontiers in Chemistry · 2021 · 13 citations · Full text

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 et al. · Physical Chemistry Chemical Physics · 2022 · 12 citations