DNA-CNT Interactions and Gating Mechanism Using MD and DFT

AD Bobadilla and JM Seminario, JOURNAL OF PHYSICAL CHEMISTRY C, 115, 3466-3474 (2011).

DOI: 10.1021/jp110155z

DNA molecules are able to wrap carbon nanotubes (CNTs) in water solution, thus merging advantages of DNA chemistry with CNT physics as a natural way to design sensor devices. Using electrical means, a reversible semiconductor metallic behavior has been found in CNT DNA hybrid structures. Classical molecular dynamics simulations of the CNT- DNA wrapping process are performed. Then, structural conformations are analyzed by first-principles electronic structure methods; we correlate our results with previous experimental reports on carbon DNA complexes, providing complementary information to understand better their electrical behavior.

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