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代表。列出的机构是 对于中心，这不一定是调查员的机构。 高分辨率组织和分子氧合的肿瘤图像是 与了解各种重要的临床问题有关 包括中风，心脏病发作，周围血管疾病和癌症。 这样的图像可以为交付和监视提供至关重要的指南 适当的疗法。 成像需要设计，合成和 顺磁性探针的表征。我们需要计算我们研究的顺磁探针的超精细耦合，以改善 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准确计算 Hyperfine组件“ Mattar and Stephens（2000）。使用较大的基础 集合，并包括与自由基的溶剂相互作用，需要 我们没有本地的计算功能。 这项工作是 由NIH Grant P41 EB002034，霍华德·哈珀恩（Howard Halpern）的部分支持 芝加哥，PI，Gareth Eaton，丹佛大学，Co-Pi。