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Mechanical stretching of double-stranded DNA (dsDNA) reveals distinct conductance jumps depending on pulling ends. This multiscale modeling explains DNA conformational changes and charge transport behavior under mechanical stress.

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Area of Science:

  • Biophysics
  • Molecular Biology
  • Computational Chemistry

Background:

  • Recent experiments show sharp conductance jumps in double-stranded DNA (dsDNA) under mechanical stretching.
  • Understanding DNA conductance is crucial for molecular electronics and biosensing applications.

Purpose of the Study:

  • To interpret experimental findings on dsDNA conductance dependence on pulling ends.
  • To predict dsDNA conductance during mechanical stretching and structural polymorphism using multiscale modeling.

Main Methods:

  • Multiscale modeling combining molecular dynamics simulations.
  • Non-equilibrium pulling simulations.
  • Quantum mechanics calculations.
  • Kinetic Monte Carlo simulations.

Main Results:

  • For 5'end1-5'end2 pulling, an abrupt current jump occurs within 6 Å (17%) stretching, leading to a melted DNA state.
  • For 3'end1-3'end2 pulling, a similar jump requires ~32 Å (84%) stretching.
  • Charge transport in DNA occurs over several nanometers, influenced by base pair geometries and hydrogen bond breakage during the B to S conformational transition.

Conclusions:

  • The study demonstrates that DNA conductance is highly sensitive to the pulling protocol and stretching length.
  • Highly inclined base pair geometries and hydrogen bond dynamics dictate the observed conductance behaviors.
  • Multiscale modeling provides insights into DNA mechanical properties and charge transport mechanisms.