@article{WOS:000650939900006,
 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.},
 article-number = {032411},
 author = {Aggarwal, Abhishek and Sahoo, Anil Kumar and Bag, Saientan and
Kaliginedi, Veerabhadrarao and Jain, Manish and Maiti, Prabal K.},
 doi = {10.1103/PhysRevE.103.032411},
 eissn = {2470-0053},
 issn = {2470-0045},
 journal = {PHYSICAL REVIEW E},
 month = {MAR 25},
 number = {3},
 orcid-numbers = {Kaliginedi, Veerabhadrarao/0000-0002-4361-741X
Sahoo, Anil Kumar/0000-0001-7769-4774},
 researcherid-numbers = {Kaliginedi, Veerabhadrarao/H-9953-2014
},
 title = {Fine-tuning the DNA conductance by intercalation of drug molecules},
 unique-id = {WOS:000650939900006},
 volume = {103},
 year = {2021}
}