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Iminodiacetate as a Chelating Agent for Histidine: A Theoretical Study

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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.
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Keywords: CHELATOR; DFT; IMINODIACETATE; MP2; PROTEIN IMMOBILIZATION; TRANSITION METAL

Document Type: Research Article

Publication date: October 1, 2006

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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