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Updated: Jun 12, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Is halogen bonding the basis for iodothyronine deiodinase activity?
Craig A Bayse1, Erin R Rafferty
1Department of Chemistry and Biochemistry, Old Dominion University, Norfolk, Virginia 23529, USA. cbayse@odu.edu
Abstract:
Density functional theory studies of S...X and Se...X (X = Br, I) halogen-bonding interactions are used to interpret the selection of selenium and iodine for thyroid hormone signaling. A new mechanism for dehalogenation in terms of halogen bonding is proposed. The activation barriers for deiodination of an aromatic iodide by MeSeH and MeSH (17.6 and 19.8 kcal/mol) are consistent with the relative rates of deiodination by iodothyronine deiodinase and its cysteine mutant.
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