From random to rational: improving enzyme design through electric fields, second coordination sphere interactions, and conformational dynamics

Shobhit S. Chaturvedi, Daniel Bím, Christo Z. Christov and Anastassia N. Alexandrova

Chem. Sci., 2023, 14, 10997
DOI: 10.1039/D3SC02982D

Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields

Meng Li, Xinjie Wan, Chunying Rong, Dongbo Zhao and Shubin Liu

Phys. Chem. Chem. Phys., 2023, 25, 27805
DOI: 10.1039/D3CP02982D

Revealing the nature of the second branch point in the catalytic mechanism of the Fe(ii)/2OG-dependent ethylene forming enzyme

Simahudeen Bathir Jaber Sathik Rifayee, Midhun George Thomas and Christo Z. Christov

Chem. Sci., 2025, 16, 7667
DOI: 10.1039/D4SC08378D

Biological formation of ethylene

Robert P. Hausinger, Simahudeen Bathir J. S. Rifayee, Midhun G. Thomas, Shramana Chatterjee, Jian Hu and Christo Z. Christov

RSC Chem. Biol., 2023, 4, 635
DOI: 10.1039/D3CB00066D

CO2 reduction to CO on an iron-porphyrin complex with crown-ether appended cation-binding site

Chengxu Zhu, Adarsh Koovakattil Surendran, Carmine D'Agostino, Jana Roithová and Sam P. de Visser

Dalton Trans., 2025, 54, 4918
DOI: 10.1039/D5DT00119F

Computational Study Into the Oxidative Ring‐Closure Mechanism During the Biosynthesis of Deoxypodophyllotoxin

Fintan G. Hardy, Henrik P. H. Wong and Sam P. de Visser

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202400019

Vitamin D3 Activation by Cytochrome P450 Enzymes: Differences between Bacterial and Human Calcitriol Biosynthesis

Yi Zhang, Yuanxin Cao and Sam P. de Visser

J. Am. Chem. Soc., 2025, 147, 36898
DOI: 10.1021/jacs.5c13857

How Does the Nonheme Iron Enzyme NapI React through l-Arginine Desaturation Rather Than Hydroxylation? A Quantum Mechanics/Molecular Mechanics Study

Hafiz Saqib Ali, Jim Warwicker and Sam P. de Visser

ACS Catal., 2023, 13, 10705
DOI: 10.1021/acscatal.3c02262

Machine-Learning Prediction of Protein Function from the Portrait of Its Intramolecular Electric Field

Santiago Vargas, Shobhit S. Chaturvedi and Anastassia N. Alexandrova

J. Am. Chem. Soc., 2024
DOI: 10.1021/jacs.4c09549

Structural and Functional Validation of Pseudomonas Savastanoi Ethylene Forming Enzymes Reveals Flexibility in 2‐Oxoglutarate Binding Mode and Conformation

Yihong Sun, Siddhant Dhingra, Mark D. Allen, Ethan S. Z. Cheng, Zhihong Zhang, Christopher J. Schofield and Lennart Brewitz

ChemBioChem, 2026, 27
DOI: 10.1002/cbic.202500702

An Active Site Tyr Residue Guides the Regioselectivity of Lysine Hydroxylation by Nonheme Iron Lysine-4-hydroxylase Enzymes through Proton-Coupled Electron Transfer

Yuanxin Cao, Sam Hay and Sam P. de Visser

J. Am. Chem. Soc., 2024, 146, 11726
DOI: 10.1021/jacs.3c14574

Molecular mechanisms of sulfadiazine biodegradation: The impact of intrinsic electric fields

Miaomiao Li, Xu Guan, Xiaoxia Yu, Ruiming Zhang, Ledong Zhu, Qingzhu Zhang, Wenxing Wang and Qiao Wang

Journal of Environmental Sciences, 2026, 161, 475
DOI: 10.1016/j.jes.2025.06.004

How Do Variants of Residues in the First Coordination Sphere, Second Coordination Sphere, and Remote Areas Influence the Catalytic Mechanism of Non-Heme Fe(II)/2-Oxoglutarate Dependent Ethylene-Forming Enzyme?

Midhun George Thomas, Simahudeen Bathir Jaber Sathik Rifayee and Christo Z. Christov

ACS Catal., 2024, 14, 18550
DOI: 10.1021/acscatal.4c04010

Biochemical, Structural, and Conformational Characterization of a Fungal Ethylene-Forming Enzyme

Shramana Chatterjee, Joel A. Rankin, Mark A. Farrugia, Simahudeen Bathir J S Rifayee, Christo Z. Christov, Jian Hu and Robert P. Hausinger

Biochemistry, 2025, 64, 2054
DOI: 10.1021/acs.biochem.5c00038

Diverging Reaction Pathways and Key Intermediates in Ethylene Forming Enzyme

Chao Wang and Elvira R. Sayfutyarova

J. Phys. Chem. B, 2025, 129, 4335
DOI: 10.1021/acs.jpcb.5c02007

Experimental Evidence for Radical-Polar Crossover in Competition with, Rather Than Preceding, Alkene Formation by Microbial Ethylene-Forming Enzyme

Evan J. Burke, Chao Wang, Holly Lussier, Elvira R. Sayfutyarova, Alexey Silakov, Carsten Krebs, J. Martin Bollinger and Jeffrey W. Slater

J. Am. Chem. Soc., 2025, 147, 44191
DOI: 10.1021/jacs.5c13787

What is the Origin of the Regioselective C3‐Hydroxylation of L‐Arg by the Nonheme Iron Enzyme Capreomycin C?

Yuanxin Cao, Henrik P. H. Wong, Jim Warwicker, Sam Hay and Sam P. de Visser

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202402604

Influence of Intrinsic Electric Fields and 2-His-1-Carboxylate/Chloride Facial Triad on the Active Sites of 2-Oxoglutarate–Dependent Enzymes

Wyatt A. Gibbs and Elvira R. Sayfutyarova

J. Phys. Chem. B, 2025, 129, 12606
DOI: 10.1021/acs.jpcb.5c04556

Methylene Group Insertion into a C–N Bond: The Mechanism for the Biosynthesis of Dehydrofosmidomycin by a Nonheme Iron Oxygenase

Yuanxin Cao, Henrik P. H. Wong, Yi Zhang, Jim Warwicker, Sam Hay and Sam P. de Visser

ACS Catal., 2025, 15, 10828
DOI: 10.1021/acscatal.5c03268

PyCPET─Computing Heterogeneous 3D Protein Electric Fields and Their Dynamics

Pujan Ajmera, Santiago Vargas, Shobhit S. Chaturvedi, Matthew Hennefarth and Anastassia N. Alexandrova

J. Chem. Theory Comput., 2025, 21, 4299
DOI: 10.1021/acs.jctc.5c00138

Oriented Electric Fields─Universal Catalysts

Sason Shaik, David Danovich, Surajit Kalita and Kshatresh D. Dubey

Acc. Chem. Res., 2025, 58, 3071
DOI: 10.1021/acs.accounts.5c00508