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: 2020
• 资助国家: 加拿大
• 起止时间: 2020-01-01 至 2021-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=709981
• 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.

霍普金斯的研究项目主要致力于解决 与复杂纳米团簇系统相关的问题。我们雇用了一套 实验和计算技术，以确定集群结构和 物理化学性质，然后我们比较那些凝聚相 系统，以获得深入了解散装性质的演变。我们的研究 沿着沿着两条主题线进行;具有复杂电子的团簇的研究 结构，通常表现出有趣的磁性或催化性能， 和具有复杂几何结构的簇，如微溶剂化离子（又名，纳米溶液） 和生物相关复合物（例如，DNA抗癌复合物 药物）。我们的目标是在每一个专题领域取得进展， 研究，以便在长期内，我们将能够治疗集群， 在电子和几何上都很复杂。 我们的研究计划，虽然基于基础物理 化学和化学物理，解决了其他科学领域的开放问题， 子学科。我们对最近的工作感到特别兴奋 展示了我们的科学方法在药物研发中的应用。在 与SCIEX和辉瑞的研究人员合作，我们已经证明， 迁移率光谱法（DMS）可用于测定 仅需几纳克样品即可在几秒钟内分析候选药物的性质。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 候选人通过明确地表征的几何结构的 产生特定物理化学性质的药物分子（例如， 通过细胞膜的扩散率），我们将提供前所未有的 定量构效关系的细化细节 （QSAR）用于合理药物设计。癌症和心脏病等慢性疾病 疾病是加拿大死亡的主要原因;每年，慢性疾病 在全国范围内夺走了超过17万人的生命该研究将提供 这些信息将大大提高药物发现的速度， 这些疾病的治疗。此外，使用相同的结合实验和计算 本文描述的方法，我们还将研究集群，这是异构的模型系统， 催化、量子限制和分子磁性。这些研究将增加 对化学和物理的基本描述， 技术应用，例如，量子信息处理，光捕获， 和能量储存。 这项研究将确保加拿大继续保持在 技术和创新的前沿，并将培养高素质的 这些人才将成为我们未来创新经济的领导者。最后， 这项研究将改善加拿大人的健康和福祉。