The Structures and Properties of Complex Systems

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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.