Chapter 5 - Quantum chemical modeling of charge transfer in DNA

Abstract

The computational modeling of charge transfer (CT) mediated by DNA can be very useful to estimate the role of different factors determining the CT process and to predict the CT parameters of specific systems. Lately, it is noted that the structural fluctuations of DNA and its environment can considerably affect the conducting properties of DNA and, therefore, have to be taken into account in computational models. The chapter studies the key parameters of charge transfer in DNA— the donor–acceptor electronic coupling, the free energy of CT and the reorganization energy— , conformational changes of DNA and the dynamics of its environment. It also discusses computational approaches to estimate these parameters associated with charge transfer in DNA.. Important and very promising steps on this road have already been made and they have already proved to be very useful for the treatment of CT in DNA; an elaboration of a special parameterization to improve the performance of these computational schemes would be extremely useful. Much experimental effort has been made recently to improve the conductance properties by combining DNA with transition metals in various ways.