Simulating electronic transport using QM/MM and adaptive Monte Carlo methods: appl...
| Full text | |
| Author(s): |
Martins, Ernane de Freitas
[1, 2, 3]
;
Feliciano, Gustavo Troiano
[4]
;
Scheicher, Ralph Hendrik
[2]
;
Rocha, Alexandre Reily
[3]
Total Authors: 4
|
| Affiliation: | [1] Univ Sao Paulo, Inst Phys, Sao Paulo, SP - Brazil
[2] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala - Sweden
[3] Sao Paulo State Univ UNESP, Inst Theoret Phys, Campus Sao Paulo, BR-01140070 Sao Paulo - Brazil
[4] Sao Paulo State Univ UNESP, Inst Chem, Campus Araraquara, BR-14800060 Araraquara - Brazil
Total Affiliations: 4
|
| Document type: | Journal article |
| Source: | Molecules; v. 24, n. 5 MAR 1 2019. |
| Web of Science Citations: | 0 |
| Abstract | |
In 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. (AU) | |
| FAPESP's process: | 11/11973-4 - ICTP South American Institute for Fundamental Research: a regional center for theoretical physics |
| Grantee: | Nathan Jacob Berkovits |
| Support type: | Research Projects - Thematic Grants |