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DNA-Tethered RNA Polymerase for Programmable In vitro Transcription and Molecular Computation

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Published on: December 29, 2021

Electronic parameters for charge transfer along DNA.

L G D Hawke¹, G Kalosakas, C Simserides

¹Materials Science Department, University of Patras, GR-26504, Rio, Greece.

The European Physical Journal. E, Soft Matter

|August 4, 2010

Summary

This summary is machine-generated.

This study quantifies charge transfer parameters in DNA bases using the linear combination of atomic orbitals method. Results show hole transfer parameters are typically larger than electron transfer parameters in DNA.

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Area of Science:

Computational Chemistry
Molecular Biophysics
Quantum Biology

Background:

Understanding charge transfer in DNA is crucial for biological processes and nanotechnology.
Accurate theoretical parameters are needed for modeling charge transport phenomena.

Purpose of the Study:

To systematically investigate tight-binding parameters for charge transfer along DNA.
To calculate microscopic charge transfer parameters between DNA bases and base pairs.

Main Methods:

Linear Combination of Atomic Orbitals (LCAO) method with a novel parametrization.
Investigation of pi molecular structure, HOMO, and LUMO wave functions and energies of DNA bases.
Calculation of charge transfer parameters for electrons and holes between all base combinations.

Main Results:

HOMO and LUMO energies of DNA bases show good agreement with experimental data.
Complete sets of charge transfer parameters for electrons and holes were estimated.
Hopping parameters for holes are generally found to be of higher magnitude than for electrons.

Conclusions:

The calculated microscopic parameters are suitable for mesoscopic theoretical models of DNA charge transport.
Provides a foundation for tight-binding phenomenological descriptions of charge transfer in DNA.
Highlights differences in electron and hole transfer dynamics within the DNA double helix.