The Structures and Properties of Complex Systems

复杂系统的结构和性质

• 批准号: RGPIN-2017-04217
• 负责人: Hopkins, Scott
• 金额: $ 2.04万
• 依托单位: University of Waterloo
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=682898
• 关键词: Structures; Properties; Complex; Systems

*The Hopkins research program is focused on solving*problems that are associated with complex nanocluster systems. We employ a suite of*experimental and computational techniques to determine cluster structures and*physicochemical properties, which we then compare to those of condensed phase*systems to garner insight into the evolution of bulk properties. Our research*proceeds along two thematic lines; studies of clusters with complex electronic*structures, which usually exhibit interesting magnetic or catalytic properties,*and clusters with complex geometric structures, like microsolvated ions (aka, nanosolutions)*and biologically-relevant complexes (e.g., complexes of DNA and anti-cancer*drugs). Our goal is to make progress in each of these thematic streams of*research such that in the long-term we will be able to treat clusters that are*complex both electronically and geometrically.*******Our research program, while based in fundamental physical*chemistry and chemical physics, does address open questions in other scientific*sub-disciplines. We are particularly excited about our recent work*demonstrating the application of our scientific methods to drug discovery. In*collaboration with researchers at SCIEX and Pfizer, we have shown that differential*mobility spectrometry (DMS) can be used to determine the physicochemical*properties of drug candidates in seconds with only nanograms of sample. Here,*we propose to use laser spectroscopy to probe mobility-selected molecules, with emphasis placed on studying drug*candidates. By unambiguously characterizing the geometric structures of the*drug molecules which give rise to specific physicochemical properties (e.g.,*rates of diffusion through cell membranes), we will provide unprecedented*detail for the refinement of the quantitative structure-activity relationships*(QSARs) used in rational drug design. Chronic diseases such as cancer and heart*disease are the leading causes of death in Canada; each year, chronic diseases*claim more than 170,000 lives nationwide. The proposed research will provide*information that will significantly enhance the rates of drug discovery for*treatment of these diseases. Moreover, using the same combined experimental and computational*approach described herein, we will also study clusters which are model systems for heterogeneous*catalysis, quantum-confinement, and molecular magnetism. These studies will add*to the fundamental description of the chemistry and physics that underpins*technological applications in, e.g., quantum information processing, light-harvesting,*and energy storage.*******The proposed research will ensure that Canada remains at*the forefront of technology and innovation, and will train highly qualified*personnel who will become leaders in our future innovation economy. Ultimately,*the proposed research will improve the health and well-being of Canadians.***************** ****

* 霍普金斯研究计划的重点是解决 * 与复杂的纳米团簇系统相关的问题。我们采用了一套 * 实验和计算技术来确定集群结构和 * 物理化学性质，然后我们比较那些凝聚相 * 系统，以深入了解散装性能的演变。我们的研究 * 沿着沿着两条主题线进行;具有复杂电子 * 结构的簇的研究，通常表现出有趣的磁性或催化性质，* 和具有复杂几何结构的簇，如微溶剂化离子（aka，nanosolutions）* 和生物相关的复合物（例如，DNA和抗癌药物的复合物）。我们的目标是在每一个主题研究领域取得进展，以便从长远来看，我们能够处理电子和几何上都很复杂的集群。我们的研究计划，而在基础物理 * 化学和化学物理的基础上，并解决其他科学 * 子学科的开放问题。我们对最近的工作感到特别兴奋，这些工作证明了我们的科学方法在药物发现中的应用。在与SCIEX和辉瑞公司的研究人员的合作中，我们已经证明了差分迁移率光谱法（DMS）可以在几秒钟内仅用纳克样品就可以确定候选药物的物理化学性质。在这里，* 我们建议使用激光光谱探测迁移率选择的分子，重点放在研究药物 * 候选人。通过明确表征产生特定物理化学性质的 * 药物分子的几何结构（例如，*通过细胞膜的扩散速率），我们将为合理药物设计中使用的定量结构-活性关系（QSAR）的细化提供前所未有的细节。癌症和心脏病等慢性疾病是加拿大的主要死因;每年，慢性疾病 * 在全国范围内夺走17万多人的生命。这项拟议中的研究将提供信息，大大提高治疗这些疾病的药物发现率。此外，使用本文所述的相同的实验和计算相结合的方法，我们还将研究团簇，它们是多相催化，量子限制和分子磁性的模型系统。这些研究将增加对化学和物理学的基本描述，这些化学和物理学是技术应用的基础，例如，量子信息处理、光捕获和能量存储。拟议中的研究将确保加拿大保持在技术和创新的前沿，并将培养高素质的人才，他们将成为我们未来创新经济的领导者。最终，* 拟议的研究将改善加拿大人的健康和福祉。* ****