The optimized geometries, interaction energies, dipole moments, and vibrational
frequencies of guanine-hydrogen peroxide (GHP), cytosine-hydrogen peroxide (CHP) …

The hydrogen abstraction and addition reactions of OH radical with A· U base pair have
been explored by using density functional theory (DFT) both in gas phase and in aqueous …

Protonation increases the total binding energy of the 8-oxoguanine-cytosine (8OG: C) base
pair by 60–70% at the B3LYP/6-311++ G (d, p) level of theory. It changes the individual H …

The intramolecular proton transfer process and optical properties of a series of derivatives of
2-(2-hydroxyphenyl)-5-phenyl-1, 3, 4-oxadiazole (HOXD) have been studied. The effects of …

We use time-dependent density functional theory and Born-Oppenheimer molecular
dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase …

The CG to AT transversion in the gas and aqueous phases was studied through steered
molecular dynamic (SMD) simulations. The mechanism considered involved the guanine …

The scavenging action of zingerone, a phenolic anti‐oxidant, toward the hydroxyl radical
has been studied employing density functional theory. All the relevant potential energy …

为了解决年龄衰老, 基因突变和癌症等问题, 理解DNA 的氧化损伤机理非常重要.
本文利用密度泛函方法和极化连续介质模型在液相条件下研究了羟基自由基夺取鸟嘌呤 …

DNA is constantly attacked by a large number of endogenous and exogenous reactive
oxygen species (ROS), reactive nitrogen oxide species (RNOS), and alkylating agents which …

1 Department of Biochemistry and Genetics, School of Medicine, Arak University of Medical
Sciences, Arak, Iran. 2 Department of Anatomy, School of Medicine, Arak University of …