Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study
Published in Journal of Chemical Information and Modeling, 2025
Recommended citation: Zhang, H., , Hirao, H., Mechanism of Regio- and Enantioselective Hydroxylation of Arachidonic Acid Catalyzed by Human CYP2E1: A Combined Molecular Dynamics and Quantum Mechanics/Molecular Mechanics Study" Journal of Chemical Information and Modeling, 65(4), 2080-2092 (2025). https://doi.org/10.1021/acs.jcim.5c00115
We combine molecular dynamics and QM/MM to clarify how human CYP2E1 hydroxylates arachidonic acid and what determines its regio- and enantioselectivity.