@article{discovery1385031,
           month = {August},
            year = {2007},
          number = {5},
            note = {{\copyright} 2007 The American Physical Society},
           pages = {--},
          volume = {99},
           title = {Solvent effects on charge spatial extent in DNA and implications for transfer.},
         journal = {Physical Review Letters},
          author = {Mantz, YA and Gervasio, FL and Laino, T and Parrinello, M},
        abstract = {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.},
            issn = {0031-9007},
             url = {http://dx.doi.org/10.1103/PhysRevLett.99.058104}
}