Selectivity of the chelator-protein interactions: A high level quantum chemistry study

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

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We have employed correlated ab-initio and density functional theory (DFT) calculations to elucidate the selectivity of the interactions between chelators, which include -N-(CH2-COO-)n fragments and which coordinate di- and trivalent transition metal atoms and amino acids, with electron donor residues (histidine, cystein, methionine). The aim of the study is to initiate compilation of a database for such interactions based on the results obtained from the calculations. We found that an optimal (reliable and yet not too computationally damaging) approach for obtaining accurate interaction energies between chelators and amino acid residues involves an equilibrium geometry calculation at the DFT/6-31G* (for C, N, O, S, H atoms)/VTZ (for metal atoms) level of theory followed by a MP2 energy calculation performed at the DFT equilibrium geometry with the aug-cc-pVDZ VTZ basis set. The most accurate interaction energies were obtained when the water molecules belonging to the first coordination sphere were included in the calculations. Also, accounting for the zero-point vibrational energy correction and the basis set superposition energy correction aided the accuracy of the calculations. The interaction energy calculations performed for the chosen set of chelators, metal ions (Zn2+, Co2+, Fe2+, Ni2+ Cu2+ Pd2+, Cd2+), and amino acid residues allowed us to elucidate the selectivity of the interactions.

Original languageEnglish (US)
Pages (from-to)78-87
Number of pages10
JournalJournal of Computational and Theoretical Nanoscience
Volume3
Issue number1
DOIs
StatePublished - Feb 2006

Fingerprint

Quantum Chemistry
Quantum chemistry
quantum chemistry
Chelating Agents
Selectivity
selectivity
proteins
Proteins
Protein
Interaction
Energy
Density Functional
Density functional theory
amino acids
Amino Acids
Amino acids
interactions
Metals
density functional theory
Atoms

Keywords

  • Chelator
  • Cystein
  • Hystidine
  • IDA
  • Methionine
  • Quantum-chemical calculations
  • Selectivity
  • Transition metals

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Electronic, Optical and Magnetic Materials
  • Computational Theory and Mathematics

Cite this

Selectivity of the chelator-protein interactions : A high level quantum chemistry study. / Stepanian, Stepan G.; Trzaskowski, Bartosz; Deymier, Pierre A; Guzman, Roberto Z; Adamowicz, Ludwik.

In: Journal of Computational and Theoretical Nanoscience, Vol. 3, No. 1, 02.2006, p. 78-87.

Research output: Contribution to journalArticle

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