TD DFT CALCULATIONS OF DNA BASE ION RADICAL EXCITED STATES

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 我们的NIH资助的项目（RO 1 CA 045424）的目标之一是采用DFT理论来阐明辐射损伤过程，包括离子自由基和激发态在这些机制中的作用。我们的项目现在正在研究激发态在电子和空穴诱导的DNA损伤中的作用，例如通过使用含时密度泛函理论（TD-DFT）的链断裂形成和糖基形成。理论解释了我们的实验结果。近期出版物：1。回顾章节：DNA模型系统中辐射产生的自由基的DFT处理。塞维利亚，辐射与生物系统相互作用的理论治疗一章。J. R. Sabin和E. Brandas编辑，Advances in Quantum Chemistry，Elsevier，第52卷，59-88（2007）。2.二核苷自由基阳离子光激发的含时密度泛函研究。Kumar，M. D.塞维利亚物理化学杂志B; 2006; 110（47）; 24181-24188 3.低能电子诱导核苷碱基释放的密度泛函理论研究X。利湖，加-地Sanche和M. D. Sevilla，Radiation Research，2006，165，721-729. 4.鸟嘌呤阳离子自由基去质子化态的ESR和DFT研究。Adhikary，A. Kumar，D. Becker，M. D. Sevilla，J. Phys. Chem. B.; 2006; 110（47）; 24171-24180. 5. 5 '-胸苷一磷酸的低能电子附着：模拟单链通过解离电子附着的断裂;塞维利亚湾D.物理化学杂志B，111（19），5464 - 5474，2007。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Our NIH funded project (RO1 CA045424) has as one of its aims to employ DFT theory to elucidate radiation damage processes including the role of ion radicals and excited states in these mechanisms. Our project is now investigating the role of excited states in electron and hole induced DNA damage such as strand break formation and sugar radical formation via the use of time-dependent density functional theory(TD-DFT). Theoy is employed to elucidate our experimental results. Recent publications: 1. Review Chapter: DFT Treatment of Radiation Produced Radicals in DNA Model Systems Xifeng Li and Michael D. Sevilla, Chapter in Theoretical Treatment of the Interaction of Radiation with Biological Systems. J. R. Sabin and E. Brandas, Eds., Advances in Quantum Chemistry, Elsevier, Volume 52, 59-88 (2007). 2. Photoexcitation of Dinucleoside Radical Cations: A Time-Dependent Density Functional Study A. Kumar, M. D. Sevilla J. Phys. Chem. B.; 2006; 110(47); 24181-24188 3. Base Release in Nucleosides Induced by Low-Energy Electrons: A DFT Study X. Li, L. Sanche and M. D. Sevilla, Radiation Research, 2006, 165, 721-729. 4. The Guanine Cation Radical: Investigation of Deprotonation States by ESR and DFT A. Adhikary, A. Kumar, D. Becker, M. D. Sevilla, J. Phys. Chem. B.; 2006; 110(47); 24171-24180. 5. Low-Energy Electron Attachment to 5'-Thymidine Monophosphate: Modeling Single Strand Breaks Through Dissociative Electron Attachment Kumar, A.; Sevilla, M. D. J. Phys. Chem. B, 111 (19), 5464 -5474, 2007.