Regensburg 2019 – scientific programme

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BP: Fachverband Biologische Physik

BP 9: Computational biophysics

BP 9.12: Talk

Tuesday, April 2, 2019, 12:45–13:00, H11

Influence of DNA rotation and solvent on the electronic transport properties of diamondoid-functionalized electrodes — •Frank C. Maier, Maofeng Dou, and Maria Fyta — Institute for Computational Physics, Stuttgart, Germany

Diamondoid-functionalized gold electrodes have the potential to identify single DNA nucleotides by measuring the electronic tunneling current across the electrodes. The diamondoid functionalization can prolong the measurement time and enhance the nucleotide specificity in the current signals by forming hydrogen bonds with single nucleotides. In this study, we assess the influence of a solvent environment and the dynamics of a DNA molecule within the electrodes on their transport properties. For this, we assume a water solvent within the electrodes and evaluate the chance in the conductance. In order to account for the DNA dynamics, we allow the single DNA nucleotides to rotate within the electrode gap and monitor the changes in the corresponding transport properties. Our results are based on quantum-mechanical simulations implementing the density functional theory, together with the non-equilibrium Green's function scheme, as well as Quantum-Mechanics/Molecular mechanics simulations. In the end we discuss the relevance of our results in view of DNA sequencing with nanopores, in which our diamondoid-functionalized electrodes are embedded.