Harrison Christopher B, O'Neil Lauren L, Wiest Olaf
Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556-5670, USA.
J Phys Chem A. 2005 Aug 18;109(32):7001-12. doi: 10.1021/jp051075y.
The electron transfer catalyzed (ETC) repair of the DNA photolesion cyclobutane pyrimidine dimer (CPD) is mediated by the enzyme DNA photolyase. Due to its importance as part of the cancer prevention mechanism in many organisms, but also due to its unique mechanism, this DNA photoreactivation is a topic of intense study. The progress in the application of computational methods to three aspects of the ETC repair of CPD is reviewed: (i) electronic structure calculations of the cycloreversion of the CPD radical cation and radical anion, (ii) MD simulations of the DNA photolyase and its complex to photodamaged DNA, and (iii) the structure and dynamics of photodamaged DNA. The contributions of this work to the overall understanding of the reaction and its relationship to the available experimental work are highlighted.
DNA光损伤环丁烷嘧啶二聚体（CPD）的电子转移催化（ETC）修复由DNA光解酶介导。由于其作为许多生物体癌症预防机制一部分的重要性，也因其独特的机制，这种DNA光复活是一个深入研究的课题。本文综述了计算方法在CPD的ETC修复三个方面的应用进展：（i）CPD自由基阳离子和自由基阴离子环化逆转的电子结构计算，（ii）DNA光解酶及其与光损伤DNA复合物的分子动力学（MD）模拟，以及（iii）光损伤DNA的结构和动力学。强调了这项工作对全面理解该反应及其与现有实验工作关系的贡献。
