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团簇结构和物理化学性质，然后我们将其与凝聚相系统进行比较，以深入了解体性质的演变。我们的研究*沿着两条主线进行；研究具有复杂电子结构的团簇，通常表现出有趣的磁性或催化性能，以及具有复杂几何结构的团簇，如微溶剂化离子（又称纳米溶液）和生物相关复合物（如DNA复合物和抗癌药物）。我们的目标是在这些研究的每个主题流中取得进展，这样从长远来看，我们将能够处理电子和几何上复杂的集群。*******我们的研究项目，虽然基于基础物理化学和化学物理，但也解决了其他科学分支学科的开放性问题。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，对此我们感到特别兴奋。在与SCIEX和辉瑞公司的研究人员的合作中，我们已经证明差分迁移度光谱（DMS）可以在几秒钟内仅用纳克样品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。通过明确地描述药物分子的几何结构，从而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病是加拿大的主要死亡原因；每年，全国有超过17万人死于慢性疾病。拟议的研究将提供将显著提高这些疾病治疗药物发现率的信息。此外，使用本文描述的相同的实验和计算相结合的方法，我们还将研究作为异相催化、量子约束和分子磁性模型系统的团簇。这些研究将增加对化学和物理的基本描述，这些描述是量子信息处理、光收集和能量存储等技术应用的基础。*******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。***************** **** ****

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