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Fine-tuning the DNA conductance by intercalation of drug molecules

Aggarwal, A and Sahoo, AK and Bag, S and Kaliginedi, V and Jain, M and Maiti, PK (2021) Fine-tuning the DNA conductance by intercalation of drug molecules. In: Physical Review E, 103 (3).

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Official URL: https://doi.org/10.1103/PhysRevE.103.032411


In this work we study the structure-transport property relationships of small ligand intercalated DNA molecules using a multiscale modeling 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 or tune the DNA conductance, which opens new possibilities for their potential applications in nanoelectronics. © 2021 American Physical Society.

Item Type: Journal Article
Publication: Physical Review E
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to Authors
Keywords: Calculations; Ligands, Ab initio calculations; Density of state; DNA base pairs; DNA conductance; Drug molecules; Energy regions; Intercalators; Multi-scale Modeling, DNA
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 10 Aug 2021 11:51
Last Modified: 10 Aug 2021 11:51
URI: http://eprints.iisc.ac.in/id/eprint/69113

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