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Updated: Feb 7, 2026

Mapping the Binding Site of an Aptamer on ATP Using MicroScale Thermophoresis
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Charge-dipole interactions in G-quadruplex thrombin-binding aptamer.

Hyun Woo Kim1, Young Min Rhee, Seung Koo Shin

  • 1Center for Molecular Modeling and Simulation, Korea Research Institute of Chemical Technology, Daejeon 34114, Korea.

Physical Chemistry Chemical Physics : PCCP
|August 4, 2018
PubMed
Summary

Metal ions compete with DNA

Area of Science:

  • Biochemistry
  • Molecular Biology
  • Computational Chemistry

Background:

  • DNA forms complex structures via noncovalent interactions like hydrogen-bonding and base-stacking.
  • These interactions are crucial for stabilizing DNA structures such as G-quadruplexes (G4).

Purpose of the Study:

  • To investigate the role of electrostatic charge-dipole interactions in DNA G-quadruplex stability.
  • To examine how intercalating metal ions with varying charges and radii affect G4 structure and noncovalent interactions.

Main Methods:

  • All-atom molecular dynamics simulations were employed.
  • The thrombin-binding aptamer (TBA) G4 structure was studied with different metal ions (K+, Sr2+, Mn+).

Main Results:

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  • Electrostatic charge-dipole interactions were found to be competitive, not cooperative, with hydrogen-bonding and base-stacking.
  • Increasing metal ion charge enhanced charge-dipole interactions but weakened hydrogen-bonding and base-stacking.
  • Metal ion charge and ionic radius significantly influence G4 geometry and stability.
  • Conclusions:

    • The stability of the antiparallel G4 structure of TBA is sensitive to the balance of competing noncovalent interactions.
    • Electrostatic charge-dipole interactions play a critical, competitive role alongside hydrogen-bonding and base-stacking.
    • Metal ion properties, specifically charge and radius, are key determinants for G4 formation and stability.