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.
Kubar
Tomás
T
Institute of Physical Chemistry, Technische Universitat Braunschweig, D-38106 Braunschweig, Germany.
Elstner
Marcus
M