The substrate specificity in the O-demethylation of 4-alkylguaiacols by cytochrome P450 AgcAP450

Sónia F. G. Santos, Rajesh Reddy Bommareddy, Gary W. Black, Warispreet Singh and Meilan Huang

Catal. Sci. Technol., 2023, 13, 2070
DOI: 10.1039/D3CY00123G

Hydroxylation mechanism of lignin-derived aromatic substrates catalyzed by plant P450 cinnamate 4-hydroxylase

Sónia F. G. Santos, Paul James, Rajesh Reddy Bommareddy, Yunhong Jiang, Jun Li, Chun Li, Warispreet Singh and Meilan Huang

Catal. Sci. Technol., 2025, 15, 7067
DOI: 10.1039/D5CY00502G

The molecular mechanism of P450-catalyzed amination of the pyrrolidine derivative of lidocaine: insights from multiscale simulations

Conger Wang, Peng Wu, Zhanfeng Wang and Binju Wang

RSC Adv., 2021, 11, 27674
DOI: 10.1039/D1RA04564D

Multiscale QM/MM modelling of catalytic systems with ChemShell

You Lu, Kakali Sen, Chin Yong, David S. D. Gunn, John A. Purton, Jingcheng Guan, Alec Desmoutier, Jamal Abdul Nasir, Xingfan Zhang, Lei Zhu, Qing Hou, Joe Jackson-Masters, Sam Watts, Rowan Hanson, Harry N. Thomas, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol and Thomas W. Keal

Phys. Chem. Chem. Phys., 2023, 25, 21816
DOI: 10.1039/D3CP00648D

Unusual mechanism of aziridine biosynthesis catalysed by the αKG-dependent non-heme enzyme TqaL

Warispreet Singh and Meilan Huang

Phys. Chem. Chem. Phys., 2025, 27, 9620
DOI: 10.1039/D4CP03708A

Navigating the landscape of enzyme design: from molecular simulations to machine learning

Jiahui Zhou and Meilan Huang

Chem. Soc. Rev., 2024, 53, 8202
DOI: 10.1039/D4CS00196F

Heme‐Enzymatic Biocatalysis for C−C or C−N Bond Formation

He Weng and Meilan Huang

ChemCatChem, 2024, 16
DOI: 10.1002/cctc.202400598

Advances in Cytochrome P450 in Tumor Therapy

Junhua Ming and Qing Zhang

JBM, 2025, 13, 101
DOI: 10.4236/jbm.2025.138009

QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis

Fan Zhang, Tao Zeng and Ruibo Wu

J. Chem. Inf. Model., 2023, 63, 5018
DOI: 10.1021/acs.jcim.3c00779

Hydroxylation and Biological Activity Evaluation of Isosteviol C12 by P450 BM3

Sirong Zhou, Yishuang Zhou, Yang Yang, Shaozhong Wei, Ming Hong, Yankai Qian, Jiuliang Zhang and Xuebo Hu

Chemistry & Biodiversity, 2025, 22
DOI: 10.1002/cbdv.202400398

Regulating the N-oxidation selectivity of P450BM3 monooxygenases for N-heterocycles through computer-assisted structure-guided design

Liu Yang, Zhongji Pu, Jianping Wu, Xiaofeng Liu, Zhe Wang, Haoran Yu, Liuwei Wang, Yan Meng, Gang Xu, Lirong Yang and Wenlong Zheng

Nat Commun, 2025, 16
DOI: 10.1038/s41467-025-61773-3

Engineered and artificial metalloenzymes for selective C–H functionalization

Xinkun Ren and Rudi Fasan

Current Opinion in Green and Sustainable Chemistry, 2021, 31, 100494
DOI: 10.1016/j.cogsc.2021.100494

Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study

Honghui Zhang and Hajime Hirao

J. Chem. Inf. Model., 2025, 65, 2080
DOI: 10.1021/acs.jcim.5c00115

Regio‐ and stereo‐selective 1β‐hydroxylation of lithocholic acid by cytochrome P450 BM3 mutants

Haiyan Li, Wei Dai, Shuaishuai Qin, Shan Li, Yundong Yu and Lei Zhang

Biotech & Bioengineering, 2023, 120, 2230
DOI: 10.1002/bit.28491

Computer-aided understanding and engineering of enzymatic selectivity

Lunjie Wu, Lei Qin, Yao Nie, Yan Xu and Yi-Lei Zhao

Biotechnology Advances, 2022, 54, 107793
DOI: 10.1016/j.biotechadv.2021.107793

Curse and Blessing of Non‐Proteinogenic Parts in Computational Enzyme Engineering

Kerlen T. Korbeld and Maximilian J. L. J. Fürst

ChemBioChem, 2023, 24
DOI: 10.1002/cbic.202300192

Multiscale Study on the Intramolecular C–S Bond Formation Catalyzed by P450 Monooxygenase CxnD Involved in the Biosynthesis of Chuangxinmycin: The Critical Roles of Noncrystal Water Molecule and Conformational Change

Xinyi Li and Yongjun Liu

Inorg. Chem., 2024, 63, 4086
DOI: 10.1021/acs.inorgchem.3c03748

Production of Mono-Hydroxylated Derivatives of Terpinen-4-ol by Bacterial CYP102A1 Enzymes

Jeong-Hoon Kim, Chan Mi Park, Hae Chan Jeong, Gyeong Han Jeong, Gun Su Cha, Sungbeom Lee and Chul-Ho Yun

J. Microbiol. Biotechnol., 2024, 34, 725
DOI: 10.4014/jmb.2310.10018

Achieving Regioselectivity for Remote C−H Activation by Substructure Conformations: an Approach of Paralogous Cytochrome P450 Enzymes

Liping Zhang, Peng Jiang, Hongbo Jin and Changsheng Zhang

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202402635

Hydrogen-Bond-Assisted Catalysis: Hydroxylation of Paclitaxel by Human CYP2C8

Dongxiao Yue, Elvis Wang Hei Ng and Hajime Hirao

J. Am. Chem. Soc., 2024, 146, 30117
DOI: 10.1021/jacs.4c07937