The Time Scale of Electronic Resonance in Oxidized DNA as Modulated by Solvent Response: An MD/QM-MM Study

Molecules

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