The Structures and Properties of Complex Systems

霍普金斯大学的研究项目专注于解决 与复杂的纳米集群系统相关的问题。我们雇佣了一套 实验和计算技术，以确定团簇结构和 物理化学性质，然后我们将其与凝聚相的性质进行比较 系统，以获得对大宗属性演变的洞察。我们的研究 沿着两条主线前进；具有复杂电子的星系团的研究 通常表现出有趣的磁性或催化性能的结构， 以及具有复杂几何结构的团簇，如微溶剂化离子(又名纳米溶液) 和生物相关的复合体(例如，DNA和抗癌复合体 毒品)。我们的目标是在这些主题流中的每一个方面取得进展 研究表明，从长远来看，我们将能够治疗 在电子和几何上都很复杂。 我们的研究计划，虽然以基础物理为基础 化学和化学物理，在其他科学中解决悬而未决的问题 子学科。我们对我们最近的工作感到特别兴奋 展示了我们的科学方法在药物发现中的应用。在……里面 与SCIEX和辉瑞的研究人员合作，我们已经证明了 迁移率光谱分析(DMS)可用于物理化学分析。 仅需毫微克样品，即可在数秒内检测候选药物的性质。这里, 我们建议使用激光光谱学来探测流动性选择的分子，重点放在研究药物上。 候选人。通过毫不含糊地描述 引起特定物理化学性质的药物分子(例如， 通过细胞膜的扩散速度)，我们将提供前所未有的 定量结构-活性关系精炼的细节 (QSARs)在合理药物设计中的应用。癌症和心脏病等慢性疾病 在加拿大，疾病是主要的死亡原因；每年，慢性病 夺走了全国超过17万人的生命。拟议的研究将提供 将显著提高药物发现率的信息 这些疾病的治疗。此外，使用相同的实验和计算相结合的方法 方法，我们还将研究作为异构性模型系统的集群 催化、量子限制和分子磁性。这些研究将增加 对作为基础的化学和物理的基本描述 技术应用，例如，量子信息处理，光采集， 和能量储存。 拟议的研究将确保加拿大保持在 走在科技和创新的前沿，将培养出高素质的人才 这些人才将成为我们未来创新经济的领导者。最终， 这项拟议的研究将改善加拿大人的健康和福祉。

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.