Modulating Charge Transfer Kinetics along Poly Adenine: Chemical Modifications, Temperature, and Conformational Effects.

The charge transfer (CT) reactions in nucleic acids are crucial for genome damage and repair and nanoelectronics using DNA as a molecular conductor. Previous experimental and theoretical works underlined the significance of nucleic acid structural dynamics on CT kinetics, requiring models that incorporate the dynamics of the nucleic acid, solvents, and counterions. Here, we investigated hole transfer kinetics in poly adenine single and double strands at various temperatures and the rate enhancement due to adenine-to-7-deazaadenine mutation by means of a QM/MM approach.