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, William
• 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: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=747905
• 关键词: Structures; Properties; Complex; Systems

The Hopkins research program is focused on solvingproblems that are associated with complex nanocluster systems. We employ a suite ofexperimental and computational techniques to determine cluster structures andphysicochemical properties, which we then compare to those of condensed phasesystems to garner insight into the evolution of bulk properties. Our researchproceeds along two thematic lines; studies of clusters with complex electronicstructures, 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-cancerdrugs). Our goal is to make progress in each of these thematic streams ofresearch such that in the long-term we will be able to treat clusters that arecomplex both electronically and geometrically.Our research program, while based in fundamental physicalchemistry and chemical physics, does address open questions in other scientificsub-disciplines. We are particularly excited about our recent workdemonstrating the application of our scientific methods to drug discovery. Incollaboration with researchers at SCIEX and Pfizer, we have shown that differentialmobility spectrometry (DMS) can be used to determine the physicochemicalproperties 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 drugcandidates. By unambiguously characterizing the geometric structures of thedrug molecules which give rise to specific physicochemical properties (e.g.,rates of diffusion through cell membranes), we will provide unprecedenteddetail for the refinement of the quantitative structure-activity relationships(QSARs) used in rational drug design. Chronic diseases such as cancer and heartdisease are the leading causes of death in Canada; each year, chronic diseasesclaim more than 170,000 lives nationwide. The proposed research will provideinformation that will significantly enhance the rates of drug discovery fortreatment of these diseases. Moreover, using the same combined experimental and computationalapproach described herein, we will also study clusters which are model systems for heterogeneouscatalysis, quantum-confinement, and molecular magnetism. These studies will addto the fundamental description of the chemistry and physics that underpinstechnological applications in, e.g., quantum information processing, light-harvesting,and energy storage.The proposed research will ensure that Canada remains atthe forefront of technology and innovation, and will train highly qualifiedpersonnel 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集中在解决与复杂纳米团簇系统相关的问题。我们采用一套实验和计算技术来确定簇结构和物理化学性质，然后将其与凝聚相系统进行比较，以深入了解整体性质的演变。我们的研究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，以及具有复杂几何结构的簇，如微溶剂化离子（aka，nanosolutions）和生物相关复合物（例如，DNA和抗癌药物的复合物）。我们的目标是在每一个研究领域都取得进展，以便从长远来看，我们能够处理电子和几何上都复杂的星系团。我们的研究计划虽然以基础物理化学和化学物理为基础，但也解决了其他科学分支学科中的未决问题。我们最近的工作展示了我们的科学方法在药物发现中的应用，我们对此感到特别兴奋。通过与SCIEX和辉瑞公司的研究人员合作，我们已经证明，差分迁移率光谱法（DMS）可以在几秒钟内确定候选药物的理化性质，只需几纳克的样品。在这里，我们建议使用激光光谱探测迁移率选择的分子，重点放在研究候选药物。通过明确地表征药物分子的几何结构，其产生特定的物理化学性质（例如，通过细胞膜的扩散速率），我们将提供前所未有的细节，用于合理药物设计的定量结构活性关系（QSAR）的细化。癌症和心脏病等慢性病是加拿大的主要死因;每年，慢性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，将显着提高药物发现率为治疗这些疾病。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，它们是异质散射、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的基本描述，这些化学和物理是技术应用的基础，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。