Modeling copper-containing enzyme mimics

I. Szilágyi, G. Nagy, K. Hernádi, I. Labádi, I. Pálinkó

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The ligands in the active centre of Cu-Zn superoxide dismutase was replaced with smaller and simpler ones, but still preserving the catalytically most important features of the original ones. The structure of the bare complex and that of the covalently grafted one was modeled by ab initio quantum chemical method. Tetrahedral geometric arrangement was found around the Cu(II) as well as the Zn(II) central ions. The ligands were loosely coupled allowing easy insertion of the incoming reactants.

Original languageEnglish
Pages (from-to)451-453
Number of pages3
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

enzymes
Copper
Enzymes
Ligands
copper
ligands
inorganic peroxides
preserving
insertion
Ions
ions
Superoxide Dismutase
Superoxide Dismutase-1

Keywords

  • Covalent grafting
  • Cu-Zn superoxide dismutase mimic
  • HF 3-21 G ab initio method
  • Molecular modeling

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Modeling copper-containing enzyme mimics. / Szilágyi, I.; Nagy, G.; Hernádi, K.; Labádi, I.; Pálinkó, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 451-453.

Research output: Contribution to journalArticle

Szilágyi, I. ; Nagy, G. ; Hernádi, K. ; Labádi, I. ; Pálinkó, I. / Modeling copper-containing enzyme mimics. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 666-667. pp. 451-453.
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