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: 7956193
• 负责人: MICHAEL Douglas SEVILLA
• 金额: $ 0.09万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2010-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7956193
• 关键词: Biological Models; Biomedical Research; Cations; Computer Retrieval of Information on Scientific Projects Database; DNA; DNA Damage; Electrons; Funding; Grant; Guanine; High Performance Computing; Institution; Investigation; Ions; Modeling; Nucleosides; Process; Publications; Radiation; Radiation Interaction; Research; Research Personnel; Resources; Role; Source; Thymidine Monophosphate; Time; United States National Institutes of Health; base; biological systems; 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.

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目和 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 我们 NIH 资助的项目 (RO1 CA045424) 的目标之一是利用 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通过使用时间依赖性密度泛函理论 (TD-DFT) 研究激发态在电子和空穴诱导的 DNA 损伤中的作用，例如链断裂形成和糖自由基形成。理论被用来阐明我们的实验结果。最近发表的文章： 1. 综述章节：DNA 模型系统中辐射产生自由基的 DFT 处理 Xifeng Li 和 Michael D. Sevilla，辐射与生物系统相互作用的理论处理章节。 J. R. Sabin 和 E. Brandas，编辑，量子化学进展，Elsevier，第 52 卷，59-88 (2007)。 2. 二核苷自由基阳离子的光激发：时间依赖性密度泛函研究 A. Kumar, M. D. Sevilla J. Phys。化学。 B.； 2006年； 110(47)； 24181-24188 3. 低能电子诱导的核苷碱基释放：DFT 研究 X. Li、L. Sanche 和 M. D. Sevilla，辐射研究，2006, 165, 721-729。 4. 鸟嘌呤阳离子自由基：通过 ESR 和 DFT 研究去质子化状态 A. Adhikary、A. Kumar、D. Becker、M. D. Sevilla、J. Phys。化学。 B.； 2006年； 110(47)； 24171-24180。 5. 5'-胸苷单磷酸的低能电子附着：通过解离电子附着模拟单链断裂 Kumar，A.；塞维利亚，M.D.J. Phys。化学。 B，111（19），5464 -5474，2007。