%0 Journal Article
%@ 0031-9007
%A Mantz, YA
%A Gervasio, FL
%A Laino, T
%A Parrinello, M
%D 2007
%F discovery:1385031
%J Physical Review Letters
%N 5
%P -
%T Solvent effects on charge spatial extent in DNA and implications for transfer.
%U https://discovery.ucl.ac.uk/id/eprint/1385031/
%V 99
%X To clarify the role played by water in facilitating long-range DNA charge transport, carefully designed, state-of-the-art, self-interaction corrected density-functional quantum mechanical and molecular mechanical (SIC-QM/MM) simulations are performed for the first time on two ionized adenine:thymine bridge models in explicit water solvent at finite temperature. For random solvent configurations, the charge is partially delocalized. However, a charge localization on different, well-separated adenines can be induced and is correlated with a restructuring of their first solvation shells. Thus, the importance of water in the mechanism of long-range charge transport is explicitly demonstrated, and the microscopic conditions for a charge localization are revealed.
%Z © 2007 The American Physical Society