Investigation of the effects of molecular doping on the molecular structure and electrical conductivity of DNA

Many studies have done in the field of molecular electronics since the ability of measuring the electrical current through a single molecule. These studies generally aim to create knowledge to develop the technologies which aims to increase the calculation speed and memory of electronic devices to be used in integrated circuits. In this thesis, contributing to this knowledge is aimed and effects of molecular doping on the molecular structure and electrical conductivity of DNA are investigated. The most known way to dope the DNA is the usage of anticancer, antiparasitic and antibiotic drugs which already target the DNA. In this thesis, doping were done using drug molecules to contribute the sensor technologies and understanding of drug-DNA interactions too. To investigate the molecular structures, molecular dynamics simulations were done with AMBER 16 software program. To examine the molecular structure changes among simulation time; similarities between the structures and reference structures, hydrogen bonding between DNA base pairs and the distances between purines in the DNA sequence are calculated. With clustering algorithm, representative structures were choosen from simulations. Gaussian 09 software program was used to calculate quantum mechanichal properties of representative structures and band diagrams of the structures were analyzed. Later, charge transport vii probabilities were calculated for all structures. Results showed that, various molecular doping have different effect on both molecular structure and electrical conductivity of DNA. This thesis may contribute to sensor technologies for drug screening as well as molecular electronics.