TD DFT CALCULATIONS OF DNA BASE ION RADICAL EXCITED STATES

DNA 基离子自由基激发态的 TD DFT 计算

• 批准号: 7723332
• 负责人: MICHAEL Douglas SEVILLA
• 金额: $ 0.05万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7723332
• 关键词: Biological; Biological Models; Cations; Computer Retrieval of Information on Scientific Projects Database; DNA; DNA Damage; Electrons; Funding; Grant; Guanine; Institution; Investigation; Ions; Modeling; Nucleosides; Process; Publications; Radiation; Radiation Interaction; Research; Research Personnel; Resources; Role; Source; System; Thymidine Monophosphate; Time; United States National Institutes of Health; base; density; deprotonation; quantum chemistry; sugar; theories; time use

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.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此，可以在其他清晰的条目中表示。列出的机构是 对于中心，这不一定是调查员的机构。 我们的NIH资助的项目（RO1 CA045424）是其使用DFT理论来阐明辐射损伤过程的目标之一，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中的作用，并通过使用时间依赖性密度功能理论（TD-DFT）来调查孔诱导的DNA损伤，例如链断裂的形成和糖自由基形成。 Theoy被用来阐明我们的实验结果。最新出版物：1。审查章：DFT治疗DNA模型系统中产生的自由基Xifeng Li和Michael D. Sevilla，《辐射与生物系统相互作用的理论处理》一章。 J. R. Sabin和E. Brandas编辑，《量子化学进展》，Elsevier，第52、59-88卷（2007）。 2。二核糖苷自由基阳离子的光激发：时间依赖性密度功能研究A. Kumar，M。D。Sevilla J. Phys。化学b。 2006; 110（47）; 24181-24188 3。低能电子诱导的核苷中的碱基释放：DFT研究X. Li，L。Sanche和M. D. Sevilla，辐射研究，2006，165，721-729。 4。鸟嘌呤阳离子激进：ESR和DFT A. Adhikary对去质子化状态的研究，A。Kumar，D。Becker，M。D。Sevilla，J。Phys。化学b。 2006; 110（47）; 24171-24180。 5。低能电子对5'-胸腺肽一磷酸的附着：建模单链通过解离电子附件Kumar，A。a。a。; Sevilla，M。D. J. Phys。化学B，111（19），5464 -5474，2007。