Estudi teòric de l'efecte de la radiació sobre l'estructura molecular de l'ADN

In the present proposal we plan to develop a realistic representation of the effect of the DNA environment on the processes that take place in radiation damage to DNA. The electric fields, the polarization of the DNA molecule and the steric constraints are components of this representation of the molecular environment, and they must be included in the quantum mechanical descriptions of H abstraction and b-bond cleavage. In parallel, we plan to begin the exploration of the conformational properties of radical damaged and strand broken DNA, using molecular dynamics simulations. These explorations will serve in formulating hypothesis about the manner in which the possible changes in damages DNA produce a signal for the cellular repair machinery