期刊论文详细信息
Molecules | |
The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study | |
Alessandro Landi1  Andrea Peluso1  Amedeo Capobianco1  | |
[1] Dipartimento di Chimica e Biologia “A. Zambelli”, Università di Salerno, Via Giovanni Paolo II, 132, I-84084 Fisciano, SA, Italy; | |
关键词: DNA oxidation; DNA hole transfer; DNA; molecular dynamics; quantum dynamics; electron transfer; | |
DOI : 10.3390/molecules26185497 | |
来源: DOAJ |
【 摘 要 】
The time needed to establish electronic resonant conditions for charge transfer in oxidized DNA has been evaluated by molecular dynamics simulations followed by QM/MM computations which include counterions and a realistic solvation shell. The solvent response is predicted to take ca. 800–1000 ps to bring two guanine sites into resonance, a range of values in reasonable agreement with the estimate previously obtained by a kinetic model able to correctly reproduce the observed yield ratios of oxidative damage for several sequences of oxidized DNA.
【 授权许可】
Unknown