QUANTUM CHEMISTRY

量子化学

• 批准号: 7723244
• 负责人: ANDREI G KUTATELADZE
• 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/7723244
• 关键词: Chicago; Clinical; Computer Retrieval of Information on Scientific Projects Database; Funding; Grant; Image; Institution; Malignant Neoplasms; Monitor; Myocardial Infarction; Peripheral Vascular Diseases; Research; Research Personnel; Resolution; Resources; Solvents; Source; Stroke; Tumor Tissue; United States National Institutes of Health; Universities; Work; base; computational chemistry; design; improved; molecular imaging; quantum chemistry

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. High resolution tissue and tumor images of molecular oxygenation are relevant to understanding a variety of important, clinical problems including stroke, heart attack, peripheral vascular disease, and cancer. Such images can provide crucial guides to the delivery and monitoring of appropriate therapy. Imaging requires design, synthesis, and characterization of paramagnetic probes. We need to compute hyperfine couplings of the paramagnetic probes we study in order to improve the design of new probes. "One of the most challenging tasks in computational chemistry is the accurate calculation of the isotropic hyperfine components" Mattar and Stephens (2000). To use large basis sets, and to include solvent interactions with the radicals, requires computational capabilities that we do not have locally. This work is supported in part by NIH grant P41 EB002034, Howard Halpern, University of Chicago, PI, Gareth Eaton, University of Denver, Co-PI.

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。子项目及 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。 分子氧合的高分辨率组织和肿瘤图像 与理解各种重要的临床问题相关 包括中风、心脏病、周围血管疾病和癌症。 此类图像可以为交付和监控提供重要指导 适当的治疗。 成像需要设计、合成和 顺磁探针的表征。我们需要计算我们研究的顺磁探针的超精细耦合，以提高 新探针的设计。 “最具挑战性的任务之一 计算化学是各向同性的精确计算 超精细组件”Mattar 和 Stephens (2000)。使用大基 组，并包括溶剂与自由基的相互作用，需要 我们本地不具备的计算能力。 这部作品是 部分由 NIH 拨款 P41 EB002034、Howard Halpern 大学支持 芝加哥大学的 PI，Gareth Eaton，丹佛大学的联合 PI。