Iminodiacetate as a chelating agent for histidine: A theoretical study

Bartosz Trzaskowski, Stepan G. Stepanian, Andrzej Leś, Pierre A. Deymier, Roberto Guzman, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


Density functional theory and ab-initio MP2 theoretical calculations have been employed to study the interaction between the iminodiacetate chelator, divalent metal cations, and histidine. The results of the study allow us to quantify the affinities of all divalent cations towards the iminodiacetate chelator and to suggest systems that are the best candidates for the most effective chelators. We have found that the transition-metal cations of the sixth and tenth groups are the best chelating agents. Systems with the iminodiacetate molecule loaded with either Mo, Pd, or Pt cation are predicted to strongly bind histidine and facilitate immobilization of proteins with exposed histidine residues.

Original languageEnglish (US)
Pages (from-to)775-784
Number of pages10
JournalJournal of Computational and Theoretical Nanoscience
Issue number5
StatePublished - 2006


  • Chelator
  • DFT
  • Iminodiacetate
  • MP2
  • Protein immobilization
  • Transition metal

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering


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