Mantz, YA;
Gervasio, FL;
Laino, T;
Parrinello, M;
(2007)
Solvent effects on charge spatial extent in DNA and implications for transfer.
Physical Review Letters
, 99
(5)
, Article 058104. 10.1103/PhysRevLett.99.058104.
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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.
| Type: | Article |
|---|---|
| Title: | Solvent effects on charge spatial extent in DNA and implications for transfer. |
| Location: | US |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.99.058104 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.99.058104 |
| Language: | English |
| Additional information: | © 2007 The American Physical Society |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1385031 |
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