Multilevel quantum chemistry approach to the development of a database of the SAM-ligand-metal ion-protein interactions

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

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

An ab-initio approach towards building a database of immobilized ligands targeting proteins is presented. Iminodiacetic chelators, precursors of self-assembled monolayers, attached to the gold surface and complexing three divalent metal ions (Cu(ll), Zn(ll), Ni(ll)) is investigated. The strength of the protein-ligand interaction is estimated. Ten models of the iminodiacetic acid metal complex with different degree of complexity were constructed, each focusing on different structural features of the system. The calculations have been performed using the quantum mechanical density functional theory method. The results show that reduction of the complexity of the model by removing the gold surface, the neighboring alkyl chains and the presence of the solvent does not have much impact on the iminodiacetic acid - aminoacid affinity. The interaction between the chelator and the aminoacid represented by imidazole moiety of histidine are also almost unaffected by the length of the alkyl chain. The results indicate that advanced quantum mechanical methods and relatively small model systems can be used to adequately describe the self-assembled monolayer-ligand-metal ion-protein interactions and to create a comprehensive database of ligands for the monolayers.

Original languageEnglish (US)
Pages (from-to)456-468
Number of pages13
JournalJournal of Computational and Theoretical Nanoscience
Volume2
Issue number3
DOIs
StatePublished - 2005

Fingerprint

Quantum Chemistry
Quantum chemistry
quantum chemistry
Self-assembled Monolayer
Metal ions
metal ions
Metals
Ligands
proteins
Proteins
Protein
Gold
ligands
Amino Acids
Self assembled monolayers
Chelating Agents
Interaction
interactions
gold
Density Functional

Keywords

  • Biosensors
  • Chelator
  • DFT
  • Protein immobilization
  • Self-assembled monolayers

ASJC Scopus subject areas

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

Cite this

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title = "Multilevel quantum chemistry approach to the development of a database of the SAM-ligand-metal ion-protein interactions",
abstract = "An ab-initio approach towards building a database of immobilized ligands targeting proteins is presented. Iminodiacetic chelators, precursors of self-assembled monolayers, attached to the gold surface and complexing three divalent metal ions (Cu(ll), Zn(ll), Ni(ll)) is investigated. The strength of the protein-ligand interaction is estimated. Ten models of the iminodiacetic acid metal complex with different degree of complexity were constructed, each focusing on different structural features of the system. The calculations have been performed using the quantum mechanical density functional theory method. The results show that reduction of the complexity of the model by removing the gold surface, the neighboring alkyl chains and the presence of the solvent does not have much impact on the iminodiacetic acid - aminoacid affinity. The interaction between the chelator and the aminoacid represented by imidazole moiety of histidine are also almost unaffected by the length of the alkyl chain. The results indicate that advanced quantum mechanical methods and relatively small model systems can be used to adequately describe the self-assembled monolayer-ligand-metal ion-protein interactions and to create a comprehensive database of ligands for the monolayers.",
keywords = "Biosensors, Chelator, DFT, Protein immobilization, Self-assembled monolayers",
author = "Bartosz Trzaskowski and Andrzej Les and Ludwik Adamowicz and Deymier, {Pierre A} and Guzman, {Roberto Z} and Stepanian, {Stepan G.}",
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T1 - Multilevel quantum chemistry approach to the development of a database of the SAM-ligand-metal ion-protein interactions

AU - Trzaskowski, Bartosz

AU - Les, Andrzej

AU - Adamowicz, Ludwik

AU - Deymier, Pierre A

AU - Guzman, Roberto Z

AU - Stepanian, Stepan G.

PY - 2005

Y1 - 2005

N2 - An ab-initio approach towards building a database of immobilized ligands targeting proteins is presented. Iminodiacetic chelators, precursors of self-assembled monolayers, attached to the gold surface and complexing three divalent metal ions (Cu(ll), Zn(ll), Ni(ll)) is investigated. The strength of the protein-ligand interaction is estimated. Ten models of the iminodiacetic acid metal complex with different degree of complexity were constructed, each focusing on different structural features of the system. The calculations have been performed using the quantum mechanical density functional theory method. The results show that reduction of the complexity of the model by removing the gold surface, the neighboring alkyl chains and the presence of the solvent does not have much impact on the iminodiacetic acid - aminoacid affinity. The interaction between the chelator and the aminoacid represented by imidazole moiety of histidine are also almost unaffected by the length of the alkyl chain. The results indicate that advanced quantum mechanical methods and relatively small model systems can be used to adequately describe the self-assembled monolayer-ligand-metal ion-protein interactions and to create a comprehensive database of ligands for the monolayers.

AB - An ab-initio approach towards building a database of immobilized ligands targeting proteins is presented. Iminodiacetic chelators, precursors of self-assembled monolayers, attached to the gold surface and complexing three divalent metal ions (Cu(ll), Zn(ll), Ni(ll)) is investigated. The strength of the protein-ligand interaction is estimated. Ten models of the iminodiacetic acid metal complex with different degree of complexity were constructed, each focusing on different structural features of the system. The calculations have been performed using the quantum mechanical density functional theory method. The results show that reduction of the complexity of the model by removing the gold surface, the neighboring alkyl chains and the presence of the solvent does not have much impact on the iminodiacetic acid - aminoacid affinity. The interaction between the chelator and the aminoacid represented by imidazole moiety of histidine are also almost unaffected by the length of the alkyl chain. The results indicate that advanced quantum mechanical methods and relatively small model systems can be used to adequately describe the self-assembled monolayer-ligand-metal ion-protein interactions and to create a comprehensive database of ligands for the monolayers.

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KW - DFT

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KW - Self-assembled monolayers

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