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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Abstract
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 |
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| 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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