De Freitas Martins, Ernane [UNESP]Feliciano, Gustavo Troiano [UNESP]Scheicher, Ralph HendrikRocha, Alexandre Reily [UNESP]2019-10-062019-10-062019-01-01Molecules, v. 24, n. 5, 2019.1420-3049http://hdl.handle.net/11449/188837In this paper, we present a theoretical investigation of an all-electronic biochip based on graphene to detect DNA including a full dynamical treatment for the environment. Our proposed device design is based on the changes in the electronic transport properties of graphene interacting with DNA strands under the effect of the solvent. To investigate these systems, we applied a hybrid methodology, combining quantum and classical mechanics (QM/MM) coupled to non-equilibrium Green’s functions, allowing for the calculations of electronic transport. Our results show that the proposed device has high sensitivity towards the presence of DNA, and, combined with the presence of a specific DNA probe in the form of a single-strand, it presents good selectivity towards specific nucleotide sequences.engDNA chipGrapheneNon-equilibrium Green’s functionsQM/MMArtigo10.3390/molecules24050951Acesso aberto2-s2.0-85062873856