Fine-tuning the DNA conductance by intercalation of drug molecules

Abstract

In this letter, we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modelling approach where extensive ab-initio calculations are performed on numerous MD-simulated configurations of dsDNA and dsDNA intercalated with two different intercalators, ethidium and daunomycin. DNA conductance is found to increase by one order of magnitude upon drug intercalation due to the local unwinding of the DNA base pairs adjacent to the intercalated sites which leads to modifications of the density-of-states in the near-Fermi energy region of the ligand-DNA complex. Our study suggests that the intercalators can be used to enhance/tune the DNA conductance which opens new possibilities for their potential applications in nanoelectronics.

This work is under review at Physical Review Letters

References in corpus (5)

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• Unified model for conductance through DNA with the Landauer-Buttiker formalism
• What do we know about DNA mechanics so far?
• Dramatic changes in DNA Conductance with stretching: Structural Polymorphism at a critical extension
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Cited by in corpus (3)

• Charge transport in a multi-terminal DNA tetrahedron: Interplay among contact position, disorder, and base-pair mismatch
• DNA-Au (111) Interactions and Transverse Charge Transport Properties for DNA-Based Electronic Devices
• Molecular rectifiers with very high rectification ratio enabled by oxidative damage in double-stranded DNA