张 璇 理学博士 副研究员。主要从事计算酶学与金属酶催化反应机理研究，采用分子动力学模拟、QM/MM、QM/MM MD及量子化学等多尺度理论方法，解析酶催化过程中的化学键活化、自由基与电子转移、活性中间体形成和反应选择性调控机制，并开展酶的理性改造与功能设计。

1.教育背景及工作经历

2026.08—至今 海南大学药学院，副研究员，研究方向：计算生物学与计算酶学。

2023.01—2026.08 宁波大学新药技术研究院，副研究员，研究方向：计算生物学。

2020.08—2022.08 厦门大学理论化学研究中心，博士后，合作导师：王斌举教授。

2015.09—2020.07 北京大学化学与分子工程学院，理论计算化学专业，理学博士，导师：刘文剑教授。

2011.09—2015.07 山东大学泰山学堂化学方向，化学生物学专业，理学学士，导师：赵宝祥教授。

2.科研情况

（1）围绕P450酶、α-酮戊二酸依赖非血红素铁酶及其他金属酶，研究C–H键活化、羟基化、卤化、去饱和化、C–N偶联、氧化重排和电子转移等反应机理。

（2）发展并应用MD、QM/MM、QM/MM MD、增强采样、能量分解及蛋白内电场分析等多尺度理论方法，建立酶结构动态、电子结构和催化选择性之间的定量关系。

（3）面向药物活性骨架生物合成与绿色生物制造，开展酶催化选择性调控和理性改造，探索将P450酶改造为过氧化氢驱动型酶，并调控αKG酶的羟基化与非经典反应路径。

（4）结合高通量结构筛选和反应构象分析，为底物C–H键的区域及立体选择性官能团化筛选合适酶催化剂，完善酶催化工具箱。

（5）已主持国家自然科学基金青年项目、宁波市甬江引才工程青年创新项目及国家重点实验室开放基金等项目。

3.研究领域

（1）计算酶学与酶催化反应机理。

（2）P450及αKG依赖非血红素铁酶催化。

（3）QM/MM、QM/MM MD与分子动力学模拟。

（4）自由基、PCET/SET及金属氧活性中间体。

（5）酶催化选择性调控、理性设计及药物活性骨架生物合成。

4.社会兼职与学术服务

（1）九三学社社员。

（2）ACS Reviewer Lab结业，参与ACS系列期刊等国际学术期刊同行评议。

（3）持续参与计算酶学、金属酶催化及药物生物合成领域的国内外学术交流。

5.代表性项目

（1）国家自然科学基金青年项目（C类），多尺度理论模拟方法研究非血红素酶TqaL酶调控羟基化反应、合成氮杂环丙烷结构的反应机理，批准号22303043，2024.01—2026.12，30万元，主持。

（2）宁波市甬江引才工程青年创新项目，2024.01—2028.12，100万元，主持。

（3）厦门大学固体表面物理化学国家重点实验室开放基金，2025.01—2026.12，6万元，主持。

6.代表性成果及论文目录

以第一、通讯（共通）发表SCI论文23篇，引用次数967。影响因子大于10的文章有19篇，包括Nature Synthesis、Nature Communications(3)、Journal of the American Chemical Society(3)、ACS Catalysis(10)及Chinese Journal of Catalysis(2)等期刊。以下“#”表示共同第一作者，“*”表示通讯作者。

完整论文目录（

2026-1. Zhao, Y.; Wang, H.; Lei, Y.; Zhang, N.; Liu, W.*; Wang, Z.*; Zhang, X.* Nuclear Quantum Effects Matter: Zero-Point Energy Governs the Chemoselectivity of Desaturation over Hydroxylation in Nonheme Iron Enzyme AusE. ACS Catalysis 2026, 16, 15378–15393

2026-2. Xu, K.#; Zhang, X.#; Wu, R. Hydrogen-Bond Network Constraint and Oriented Electric-Field Assistance Cooperatively Govern Selective Oxidative Ring Contraction in Gibberellin Biosynthesis. ACS Catalysis 2026, 16, 16115–16130.

2026-3. Du, Y. F.; Zuo, J. Y.; Lin, C.; Zeng, X. L.; Yang, W.; Capon, R. J.; Zhang, X.*; et al. Discovery and Mechanistic Understanding of Homologous Fe(II)- and 2-Oxoglutarate-Dependent Oxygenases Driving the Chemical Diversity of Fungal Phenylpropanoid Piperazines. ACS Catalysis 2026, 16, 10785–10798.

2026-4. Wang, X.#; Yu, J.#; Liu, T.#; Zhang, X.#; Ju, M.; Xie, Z.; et al. Structural and Mechanistic Insights into Azetidine-Associated αKG-NHFe Enzyme OkaE with Multifunctional Catalysis. Nature Communications 2026, 17, 2861.

2026-5. Tang, X.#; Zhang, X.#; et al. Versatile 2-Oxoglutarate-Dependent Dioxygenases Catalyze Radical-Mediated Multifunctional Skeleton Reconstructions and Oxidation Modifications of Taxoids. Journal of the American Chemical Society 2026, 148, 11333–11343.

2025-1. Wan, Z.#; Zhang, X.#; Zhuang, H.; Xie, Z.; Yu, L.; Fu, Z.; Sun, Y.; Wang, W.; Wu, R.; Ji, P. Stereoconvergent Reduction of Alkenes Using a Repurposed Iron-Based Dioxygenase. Nature Synthesis 2025, 4, 976.

2025-2. Zhang, X.; Wang, L.; Liu, J.; Chen, T.-Y.; Yan, S.; Chang, W.-C.; Shaik, S.; Zhou, J.; Wang, B. An Alternative Mechanism for C–C Desaturation Underscores a Dual-Controlled Mechanism for the Fate of Radical Intermediate in Iron(II)- and 2-Oxoglutarate-Dependent Enzymes. Journal of the American Chemical Society 2025, 147, 20442–20455.

2025-3. Yang, Y.; Zhang, X.#; Mori, T.; Quan, Z.; Awakawa, T.; Ding, Y.; Wang, B.; Abe, I. Structural and Mechanistic Basis for Orthoester Formation by αKG-Free Endoperoxide Isomerase in Novofumigatonin Biosynthesis. Journal of the American Chemical Society 2025, 147, 46085–46093.

2025-4. Bao, Y.; Li, Y.; Xie, Z.; Song, P.; Huang, J.; Zhang, X.*; Ji, P.* Designing γ-Carbonic Anhydrase as a Broad-Scope Metalloreductase with Ultrathermostability and Organic-Solvent Tolerance. ACS Catalysis 2025, 15, 8036–8048.

2025-5. Huang, Q.#; Zhang, X.#; Sun, G.#; Qiu, R.-Y.; Luo, L.; Wang, C.; Gao, L.; Gao, B.; Chen, B.; Wang, B.; Wang, J.-B. Decoding the Mechanism of P450-Catalyzed Aromatic Hydroxylation: Uncovering the Arene Oxide Pathway and Insights into the Regioselectivity. Chinese Journal of Catalysis 2025, 70, 420–430.

2025-6. Tang, Y.; Xu, Y.; Zhang, X.; Wang, C.; Zhao, D.; Li, F.; Wang, L. Enzyme-Controlled Bidirectional Enantioselectivity in Asymmetric Decarboxylative Mannich Reaction for Synthesizing β-Sulfonamide Ketones. ACS Catalysis 2025, 15, 4784–4797.

2024-1. Zhang, X.#; Liu, J.#; Liao, L.#; Wang, Z.; Wang, B. Coordination Dynamics of Iron Enables the Selective C–N Coupling but Bypasses Unwanted C–H Hydroxylation in Fe(II)/α-Ketoglutarate-Dependent Non-Heme Enzymes. Chinese Journal of Catalysis 2024, 62, 131–144.

2024-2. Zhang, J.; Li, Y.; Yuan, W.; Zhang, X.; Si, Y.; Wang, B. Conformational Isomerization of the Fe(III)–OH Species Enables Selective Halogenation in Carrier-Protein-Independent Halogenase BesD and Hydroxylase-Evolved Halogenase. ACS Catalysis 2024, 14, 9342–9353.

2024-3. Chen, L.; Deng, Q.; Ma, T.; Gu, J.; Yang, J.; Zhang, X.; Zou, Y.; Deng, Z.; Chen, L.; Zhao, C. Substrate-Dependent Mechanism Switch in the Desaturation Reactions of the Mononuclear Nonheme Iron Enzyme PtlD. ACS Catalysis 2024, 14, 7389–7401.

2024-4. Zhao, X.; Cao, X.; Qiu, H.; Liang, W.; Jiang, Y.; Wang, Q.; Wang, W.; Li, C.; Li, Y.; Han, B.; Tang, K.; Zhao, L.; Zhang, X.*; Wang, X.*; Liang, H.* Rational Molecular Design Converting Fascaplysin Derivatives to Potent Broad-Spectrum Inhibitors against Bacterial Pathogens via Targeting FtsZ. European Journal of Medicinal Chemistry 2024, 270, 116347.

2024-5. Yu, L.; Huang, C.; Gong, Y.; Zheng, S.; Zhou, P.*; Zhang, X.*; Zou, Z.; Lyu, X.* Ultrastretchable and Tough Poly(Ionic Liquid) Elastomer with Strain-Stiffening Ability Enabled by Strong/Weak Ionic Interactions. Macromolecules 2024, 57, 2339–2350.

2023-1. Liu, J.; Wang, Z.; Sang, X.; Zhang, X.; Wang, B. Peroxo-Diiron(III/III) as the Reactive Intermediate for N-Hydroxylation Reactions in the Multidomain Metalloenzyme SznF: Evidence from Molecular Dynamics and Quantum Chemical Calculations. ACS Catalysis 2023, 13, 5808–5818.

2023-2. Zhang, X.; Wang, Z.; Li, Z.; Shaik, S.; Wang, B. [4Fe–4S]-Mediated Proton-Coupled Electron Transfer Enables the Efficient Degradation of Chloroalkenes by Reductive Dehalogenases. ACS Catalysis 2023, 13, 1173–1185.

2023-3. Sun, D.; Wu, Z.; Zhang, X.; Yang, J.; Zhao, Y.; Nam, W.; Wang, Y. Brønsted Acids Promote Olefin Oxidations by Bioinspired Nonheme Co(III)(PhIO)(OH) Complexes: A Role for Low-Barrier Hydrogen Bonds. Journal of the American Chemical Society 2023, 145, 5739–5749.

2022-1. Wang, B.; Zhang, X.; Fang, W.; Rovira, C.; Shaik, S. How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners? Accounts of Chemical Research 2022, 55, 2280–2290.

2022-2. Wei, J.#; Zhang, X.#; Zhou, Y.; Cheng, X.; Lin, Z.; Tang, M.; Zheng, J.; Wang, B.; Kang, Q.; Bai, L. Endowing Homodimeric Carbamoyltransferase GdmN with Iterative Functions through Structural Characterization and Mechanistic Studies. Nature Communications 2022, 13, 6617.

2022-3. Chen, T.-Y.#; Zheng, Z.#; Zhang, X.#; Chen, J.; Cha, L.; Tang, Y.; Guo, Y.; Zhou, J.; Wang, B.; Liu, H.-W.; Chang, W.-C. Deciphering the Reaction Pathway of Mononuclear Iron Enzyme-Catalyzed N≡C Triple Bond Formation in Isocyanide Lipopeptide and Polyketide Biosynthesis. ACS Catalysis 2022, 12, 2270–2279.

2022-4. Huang, Q.#; Zhang, X.#; Chen, Q.; Tian, S.; Tong, W.; Zhang, W.; Chen, Y.; Ma, M. Discovery of a P450-Catalyzed Oxidative Defluorination Mechanism toward Chiral Organofluorines: Uncovering a Hidden Pathway. ACS Catalysis 2022, 12, 265–272.

2022-5. Peng, W.; Yan, S.; Zhang, X.; Liao, L.; Zhang, J.; Shaik, S.; Wang, B. Journal of the American Chemical Society 2022, 144, 20484–20494.

2021-1. Zhang, X.#; Jiang, Y.#; Chen, Q.#; Dong, S.; Feng, Y.; Cong, Z.; Shaik, S.; Wang, B. H-Bonding Networks Dictate the Molecular Mechanism of H2O2 Activation by P450. ACS Catalysis 2021, 11, 8774–8785.

2020-1. Zhang, X.#; Wang, Z.#; Gao, J.; Liu, W. Chlorination versus Hydroxylation Selectivity Mediated by the Non-Heme Iron Halogenase WelO5. Physical Chemistry Chemical Physics 2020, 22, 8699–8712.

2017-1. Zhang, Y.; Wei, J.; Chi, Y.; Zhang, X.; Zhang, W.-X.; Xi, Z. Journal of the American Chemical Society 2017, 139, 5039–5042.

2016-1. Cao, X.-J.; Chen, L.-N.; Zhang, X.; Liu, J.-T.; Chen, M.-Y.; Wu, Q.-R.; Miao, J.-Y.; Zhao, B.-X. A NBD-Based Simple but Effective Fluorescent pH Probe for Imaging of Lysosomes in Living Cells. Analytica Chimica Acta 2016, 920, 86–93.

2015-1. Zhang, X.; Jing, S.-Y.; Huang, S.-Y.; Zhou, X.-W.; Bai, J.-M.; Zhao, B.-X. Sensors and Actuators B: Chemical 2015, 206, 663–670.

2015-2. Zhang, X.; Song, G.-J.; Cao, X.-J.; Liu, J.-T.; Chen, M.-Y.; Cao, X.-Q.; Zhao, B.-X. RSC Advances 2015, 5, 89827–89832.

7.荣誉奖励

（1）宁波市拔尖人才。

（2）Chinese Journal of Catalysis 2024, 62, 131–144：Editor’s Choice、Front Cover。

8.其他

（1）ORCID：0000-0002-7319-4120。

（2）Google Scholar：https://scholar.google.com/citations?user=SBAVqdoAAAAJ&hl=zh-CN。

欢迎具有化学、药学、生物信息学、计算化学或生物催化背景的本科生、研究生同学加入我的团队，围绕计算酶学、金属酶催化与酶理性设计进行研究，无需坐班，不用进入实验室，只要有电脑和网络即可。