Journal of Physical Chemistry B, Vol.113, No.16, 5653-5656, 2009
Solvent Reorganization Energy of Hole Transfer in DNA
We present an application of a molecular-dynamics-based scheme to evaluate the solvent reorganization energy of hole transfer in DNA. The obtained parameters can be used for simulations of hole transfer in DNA by means of Marcus' theory. Also, we perform an analysis of the reorganization energies, including the case of transfer of a delocalized hole.