Charge Conducting Properties Of Hydrated Dna Duplex Between Au Electrodes Obtained By Molecular Simulations And Green'S Function Theory

The dependence of charge conducting properties through DNA-duplex + Au-electrode systems on DNA base sequence, DNA conformation, structure of Au electrodes, and solvating water molecules was investigated by using molecular simulations and Green's function theory. The simulated results indicate that the conducting properties depend most strongly on the structure of Au electrodes. It is also clarified that the charge conductance through DNA duplex is largely affected by the conformational change of DNA and the structure of connection between DNA-duplex and Au electrodes. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 2058-2067, 2009