Solvent Effects on Charge Spatial Extent in DNA and Implications for Transfer
- 2 August 2007
- journal article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 99 (5), 058104
- https://doi.org/10.1103/physrevlett.99.058104
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.This publication has 34 references indexed in Scilit:
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