The Structures and Properties of Complex Systems

*霍普金斯大学的研究计划专注于解决*与复杂的纳米集群系统相关的问题。我们使用了一套实验和计算技术来确定团簇结构和物理化学性质，然后我们将其与凝聚相系统的结构和物理化学性质进行比较，以获得对整体性质演变的洞察力。我们的研究沿着两条主线进行：对具有复杂电子结构的簇的研究，这些簇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，如微溶剂离子(又名纳米溶液)*和与生物相关的络合物(例如DNA和抗癌药物的络合物)。我们的目标是在这些研究的每一个主题流上取得进展，这样从长远来看，我们将能够处理在电子和几何上都很复杂的星系团。我们的研究计划虽然基于基础物理化学和化学物理，但确实解决了其他科学*子学科中的未决问题。我们尤其对我们最近的工作感到兴奋*展示了我们的科学方法在药物发现中的应用。在与SCIEX和辉瑞的研究人员的合作下，我们已经证明，差示*迁移率光谱(DMS)可以在几秒钟内用来确定候选药物的物理化学*性质，只需几毫微克的样品。在这里，我们建议使用激光光谱学来探测流动性选择的分子，重点放在研究候选药物上。通过明确地描述引起特定物理化学性质(例如，通过细胞膜的扩散速率)的药物分子的几何结构，我们将为用于合理药物设计的定量构效关系(QSARs)的精细化提供前所未有的*细节。在加拿大，癌症和心脏病等慢性疾病是导致死亡的主要原因；每年，全国有超过17万人死于慢性病。这项拟议的研究将提供将显著提高治疗这些疾病的药物发现率的信息。此外，使用本文所述的实验和计算相结合的方法，我们还将研究作为多相催化、量子限制和分子磁性的模型系统的团簇。这些研究将对支撑量子信息处理、光收集和能源储存等技术应用的化学和物理基础进行补充。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。

*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.***************** ****