The research in our group focuses on computational studies of metalloenzymes. More than 30% of all human enzymes with essential physiological activity require metal ions. Metalloenzymes play universal functions, making them central in many human diseases and critical therapeutic targets in developing inhibitors and drugs. We provide novel insights into metalloenzymes catalytic strategy by employing hybrid quantum mechanics/molecular mechanics (QM/MM) methods and molecular dynamics (MD) simulations.
Unlocking the Secrets of Metalloenzymes
Exploring the World of Biological Catalysts through Computational Studies
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Don't miss 'Unusual catalytic strategy by non-heme Fe(ii)/2-oxoglutarate-dependent aspartyl hydroxylase AspH' by Tatyana G. Karabencheva-Christova et al.
🔗 https://doi.org/10.1039/D3SC05974J
📌 #ChemSciCovers
Thrilled to share that our article is now out in @ChemicalScience and featured on the back cover! https://pubs.rsc.org/en/content/articlepdf/2024/sc/d3sc05974j
It explores the origin of unusual catalytic strategy employed by non-heme Fe(II)/2-oxoglutarate-dependent aspartyl hydroxylase AspH (anticancer drug target).