In this work, metal-organic frameworks (MOFs) are computationally represented, generated, and evaluated. The organic linker molecules are represented as graphs and use graph grammars where the atoms are represented by nodes and the bonds are represented by arcs. The grammar rules that dictate the graph generation process work on the...
This research was undertaken to develop a sensitive, selective, and rapid analytical method to measure ethyl glucuronide (EtG) and ethyl sulfate (EtS) in urine as urinary biomarkers of alcohol exposure. Large-volume injection (LVI) coupled with liquid chromatography / electrospray tandem mass spectrometry was used to eliminate the need for either...
Over the last decade, the use of highly branched macromolecules, called dendrimers, is emerging. Polyamidoamine (PAMAM) dendrimers, in particular, have attracted high interest due to their unique properties, such as well-defined size, shape, and solubility in water. Our group, as part of an interdisciplinary team, is currently working on developing...
Interactions between proteins are essential to life, driving and regulating a majority of processes within all living cells. Study of protein-protein interactions reveals that some proteins act as hubs within networks of interactions, binding to many partner proteins. These hubs therefore are of particular importance to understanding protein function, interwoven...
Water bodies act as chemical data loggers that contain tens of thousands of molecules that represent the sum of the biological, chemical, and physical processes occurring within a watershed. We hypothesize that unique chemical signatures present within a water sample can be informative of upstream processes. By extracting non-polar organic...
Per- and polyfluoroalkyl substances (PFAS) are a group of anthropogenic compounds gaining notoriety as contaminants of emerging concern. With the frequent detection of PFAS in the environment, drinking water, and consumer products, awareness and concern from the public regarding PFAS is increasing. The two most notorious PFAS are perfluorooctanoate (PFOA)...
Atmospheric fine particulate matter (PM2.5) has been linked to the death of 7 million people per year around the planet. The organic portion of PM2.5 is responsible for increases in oxidative stress, inflammation, mutation and carcinogenesis. Anthropogenic activity releases more organic material into the atmosphere, and has increased the amount...
Exploring bioactive natural products has contributed largely to clinically approved drugs we have been using over the last 100 years. Especially among the anti-infective drugs, around 70% of currently used antibiotics were discovered or derived from microbial secondary metabolites, among them compounds like vancomycin, chloramphenicol, and erythromycin. Facing the unavoidable...
In this dissertation, I describe the experimental investigation of large superfluid helium droplets. The goal and direction of this thesis is to facilitate the use of these droplets as part of our project ss-EDI. The overall scheme of ss-EDI is to dope proteins inside helium droplets and collect a diffraction...
Polycyclic aromatic hydrocarbons (PAHs) are widespread environmental contaminants that occur in complex mixtures. These environmental mixtures can consist of both parent PAHs and their derivatives. Several parent PAHs are known or suspected mutagens and/or carcinogens, and a handful of PAH derivatives are known to be more potent mutagens and/or carcinogens...