Chemistry

Session I

Richard Aerath, "Synthesis of Novel Bivalent Non-canonical Amino Acid and Exploration of Methods to Yield Successful Bioconjugations"

Multivalent bioconjugation reactions are vital across a variety of metrics, notably in therapeutic efficacy. Most bioconjugations involve the conjugation of one molecule; however, the ability to conjugate multiple molecules on the same amino acid provides a wider degree of functionality to a protein. Oftentimes, these bioconjugations are performed on amino acids outside the natural twenty, often referred to as non-canonical amino acids (ncAAs).  These ncAAs offer distinct reaction sites upon which bioconjugations can selectively occur. The potential for introducing multiple functional reaction handles onto a single amino acid will provide novel variability into the moieties, and therefore, additional functionalities that a protein can attain. This project explores the synthesis of a novel ncAA with two unique reaction sites. Additionally, two bioconjugation reactions were explored and tested using two vastly different experimental techniques.

Student Major(s)/Minor: Neuroscience Major

Advisor: Dr. Douglas Young

Alexandra Castillo, "Machine Learning for NMR T2 Relaxation Prediction From Chemical Descriptors"

Nuclear magnetic resonance (NMR) is a widely used technique for studying molecular motion and interactions, but predicting a key NMR signal, T2 relaxation time, typically requires slow and computationally expensive molecular dynamics (MD) simulations. This research investigates whether machine learning can predict T2 relaxation directly from chemical descriptors, measurable molecular properties such as polarity and size, as a faster alternative to simulation. This summer, I built and expanded a dataset of simulated organic solvents and applied UMAP and HDBSCAN, clustering algorithms that group molecules by chemical similarity, to visualize which types of molecules are well represented versus underrepresented in the dataset. I also identified and resolved two significant bugs that were affecting simulation accuracy, improving the pipeline's reliability for continued use. If successful, this approach could reduce reliance on costly simulations, offering a faster, descriptor based method for predicting NMR behavior with applications across chemistry, materials science, and drug design.

Student Major(s)/Minor: Computational & Applied Mathematics & Statistics (Mathematical Biology) Major, Chemistry Minor

Advisor: Dr. Tyler Meldrum

Milania Dehring, "Optimization of Copper-Catalyzed Azide-Alkyne Cycloaddition for Site Specific Bioconjugations Using Resonance Acoustic Mixing"

Bioconjugates represent an emerging field of biomacromolecules that can help to treat and diagnose diseases. This project explores the optimization of a multi-step reaction that uses an unnatural amino acid (ncAA) to prepare these bioconjugates- or molecules that combine biological proteins with additional synthetic components. This bioconjugation reaction allows for new functional properties to be introduced into systems and is a key feature of drug design and tracking. While the 20 natural amino acids can be used to create these conjugations, the abundance of them in molecules reduces the site specificity of the reaction, affecting the stability of the conjugation and its function. This project instead incorporates an unnatural amino acid (ncAA) into a protein for site-specific conjugation. This research attempts to follow up on a previously developed conjugation with a ncAA using Resonance Acoustic Mixing (RAM) to accelerate the copper-catalyzed azide-alkyne cycloaddition (CuAAC). Protein containing an ncAA was reacted with a fluorescent molecule using CuAAC under RAM. The samples were collected in intervals of 5 minutes over a 30-minute time course to measure the levels of protein labelling. This approach aims to improve the speed of bioconjugations for targeted drug development. 

Student Major(s)/Minor: History and Biochemistry Major

Advisor: Dr. Douglas Young

Pollux D'mello, "Ground and Excited State Calculations of NO:Ethane Complexes"

Complexes between nitric oxide (NO) and ethane (C2H6) can form in the Earth’s atmosphere. This research project sought to answer whether changes in the geometry of these complexes would cause changes in the relative energies of the ground and excited states. ORCA, a quantum chemistry software, was used to run the calculations. In each of the calculations, the NO molecule was allowed to rotate either parallel (in the plane) or orthogonal to the ethane and the energies at various rotational angles were computed. These rotation energies were calculated at multiple separations of the NO and ethane. Different calculation methods (CASSCF and NEVPT2) were also compared. The results show that there are two instances where the ground and excited state energies are about the same: with either the oxygen or nitrogen facing the ethane. This research is important in establishing comparisons with experimental results, serving the greater goal of understanding reactions in the atmosphere. 

Student Major(s)/Minor: Chemistry Major, Physics Minor

Advisor: Dr. Nathan Kidwell

Thomas Felton, "Simulations of Single Sided Nuclear Magnetic Resonance"

Nuclear magnetic resonance (NMR) can examine a liquid without altering it. In a magnetic field, hydrogen atoms behave like tiny magnets, and the rate at which their signal fades, called relaxation, depends on interactions with their environment and themselves. Because specific classes of molecules behave similarly, relaxation can identify unknown sample composition. However, building the reference library needed for that identification would require measuring countless liquids and mixtures by hand. This project asks whether computational simulations can build that library instead. Using molecular dynamics, modeling each atom in a simulated liquid, we predict relaxation times and diffusion rates for pure liquids and mixtures, and test those predictions against NMR measurements. If successful, this approach would allow an unknown liquid to be sorted into a chemical class, such as alcohols, alkanes, or ring-shaped aromatic compounds, from a single non-destructive measurement.

Student Major(s)/Minor: Data Science Major, Chemistry Minor

Advisor: Dr. Tyler Meldrum

Sarah Haimowitz, "Synthesis of Ammosamide B"

Ammosamides A and B are pyrroloquinoline alkaloid natural products isolated from the marine bacterium Streptomyces strain CNR-698. These compounds commonly serve as probes in biological studies and exhibit nanomolar cytotoxic effects via targeting the cytoskeletal protein myosin. While their potential as viable cancer therapeutics requires further investigation, the total synthesis of these compounds remains a compelling goal to gain better access to these interesting natural products.

This project explores the synthesis of Ammosamide B, beginning with a Diels-Alder/Retro Diels-Alder reaction between a 1,4-oxazinone and a maleimide. By varying the maleimide substrate and reaction conditions, this project aims to increase the yield of this initial transformation. Additionally, this project investigates strategies for converting the resulting Diels-Alder/retro-Diels-Alder product into Ammosamide B, as this is the ultimate goal.

Student Major(s)/Minor: Chemistry Major

Advisor: Dr. Jonathan Scheerer

Samuel Heanue, "Use of Single-Sided NMR Spectroscopy to Characterize Bone-Mimicking Analogs"

While dual-energy X-ray absorptiometry (DEXA) measures bone mineral density, it may fall short of fully quantifying mechanical integrity. This project investigated whether single-sided NMR could distinguish bone-mimicking materials with different levels of structural degradation. Bone-mimicking analogs were fabricated with distinct compositions to model progressive stages of osteoporotic trabecular bone degradation. The three stages chosen were healthy trabecular, osteopenic, and osteoporotic. Clinically, these categories are distinguished using T-scores based on bone mineral density relative to a healthy reference population. The samples were analyzed via single-sided NMR using custom Python scripts adapted from SpinLab’s standard analysis code to accommodate the analogs’ properties. Measured relaxation times are influenced by material characteristics related to structural integrity. The results revealed significant differences in relaxation times across the sample groups, suggesting that single-sided NMR can distinguish between materials representing different stages of osteoporotic degradation. This may eventually provide supplemental information for assessing fracture risk. 

Student Major(s)/Minor: Chemistry Major

Advisor: Dr. Tyler Meldrum

Luke Iacobucci, "Elucidating the Antimicrobial and Biofilm Inhibiting Properties of Polyyne Amide Compounds"

This project will explore the antibiotic properties of several newly synthesized compounds. Earlier research explored the antibiotic and biofilm inhibiting processes of polyyne alcohols (compounds that have an OH group as well as two consecutive triple bonds). The research question I will be addressing is: Do polyyne amides (compounds that have a carbonyl group next to an amine group as well as multiple consecutive triple bonds) show antibacterial and biofilm inhibiting processes? 

Polyyne amides are an exciting subject for further study, as they allow us to probe multiple functional groups at once. Additionally, these compounds can be synthesized in a way that is similar to how the alcohol compounds were made in the past. In order to create these compounds, the Glaser-Hay reaction is used to join two alkynes at a triple bond, and acetic anhydride is reacted with the newly formed polyyne amine to add a carbonyl group onto the amine.

Student Major(s)/Minor: Biology Major

Advisor: Dr. Douglas Young

Evan Larsen, "Characterizing the Nickel(II) Quinizarate MOF for Ammonia Storage Applications"

Ammonia has extensive applications in fertilizer production and chemical manufacturing and is increasingly being considered as a potential clean-burning fuel. However, its gaseous nature and toxicity create challenges for safe and efficient storage. The Nickel(II) Quinizarate MOF (Ni(Quin)) has previously demonstrated significant uptake of ammonia and water, making it a promising material for ammonia storage. This research focused on improving the synthesis of Ni(Quin) to obtain a drier product and further characterizing its ligand uptake and ammonia absorption. It was found that pre-drying the nickel acetate starting material before synthesis produced Ni(Quin) containing less than 0.5% volatile substances. Ammonia exposure interval studies were then conducted to investigate the kinetics of Ni(Quin)’s previously established ammonia absorption, revealing that it reaches full saturation in less than two minutes. Additionally, several new ligands were tested for uptake from ethanol, with only ethylenediamine showing substantial absorption and reaching full saturation at high concentrations. These results improve our understanding of Ni(Quin)’s ligand uptake and ammonia absorption and provide a foundation for future studies of mixed-ligand systems, structural analysis, and its potential applications in ammonia storage.

Student Major(s)/Minor: Chemistry Major

Advisor: Dr. Robert Pike

Sam Lee, "Building a nano-Electrospray Ionization Source for use in Mass Spectrometery"

Mass spectrometry is a powerful analytical tool allowing identification of molecular composition and structure of a sample. The first step in performing a mass spec experiment is ionizing the sample. The William and Mary IonLab accomplishes this mainly through the use of Electrospray Ionization. This is a technique that applies a high voltage to a fused silica capillary allowing dispersion of the sample into the mass spectrometer in the form of fine charged droplets. This project focuses on improving upon the preexisting Electrospray Ionization sources in the lab by decreasing both the size of the capillary and the amount of sample while establishing methods that can be implemented in-house with minimal costs. This not only allows the William and Mary IonLab access to nano-Electrospray, but also in a form that is financially feasible. 

Student Major(s)/Minor: Chemistry Major, Physics Minor

Advisor: Dr. J.C. Poutsma

Katarina Love, "How Sweet Can It Get: Quantifying the Concentrations of Glucose, Fructose, and Sucrose Found In Milkweed Nectar Using HLPC-MS and HPLC-ELSD"

Milkweed nectar contains varying amounts of  sugar components, including glucose, fructose, and sucrose. These sugar components may change in concentration between different milkweed samples depending on the insects that feed on the plants. This project in collaboration with the W&M Plant Ecology Lab aims to investigate the milkweed plant microbiome by quantifying the amounts of glucose, fructose, and sucrose found in samples of milkweed nectar harvested from plants under different feeding conditions. This research will be carried out in a new high performance liquid chromatography instrument with an evaporative light scattering detector (HPLC-ELSD). This instrument was calibrated and experimental protocols were established to be able to measure concentrations of the three sugar compounds. The resulting calibration curves allowed me to analyze the unknown samples. The data from this project will be shared with the W&M Plant Ecology lab to further the understanding of the milkweed microbiome. 

Student Major(s)/Minor: Chemistry Major, Studio Art Minor

Advisor: Dr. J.C. Poutsma

Keira Randolph, "Evaluation of Screening Hit Molecules as Inhibitors of the Pseudomonas Aeruginosa Enzyme, PqsE"

Pseudomonas aeruginosa causes severe, antibiotic-resistant infections in immunocompromised patients. The virulence of P. Aeruginosa is dependent on an interaction between the proteins PqsE and RhlR. A prior screen, using differential scanning fluorimetry (DSF), identified “hit” molecules that appeared to inhibit PqsE. Molecules that inhibit PqsE should also inhibit the protein-protein interaction and could, therefore, serve as a novel antibiotic treatment. This project conducted follow-up testing on four hit molecules using gel electrophoresis to run partial proteolysis and “CETSA-like” assays. These results were combined with other supplementary testing to evaluate each molecules’ ability to inhibit PqsE. The four hit molecules demonstrated a destabilizing effect on PqsE but warrant further testing to understand their precise mechanisms of inhibition. One hit molecule, H3, showed a potential ability to inhibit PqsE on the partial proteolysis assay and will become the subject of Enzyme Inhibition assays in fall 2026.

Student Major(s)/Minor: Chemistry Major, Anthropology Minor

Advisor: Dr. Isabelle Taylor

Torsten Shockey, "Investigating Chiral-Induced Spin Selectivity in Complexes Between Nitric Oxide and Propylene Oxide Enantiomers"

Nitric oxide (NO) and propylene oxide (PO) are reactive atmospheric gasses that are involved in the formation of smog. Understanding how molecules like NO and PO interact is important for improving predictive atmospheric models. PO is chiral, meaning it exists in two molecular arrangements (R and S enantiomers). While enantiomers conventionally exhibit identical chemical interactions in achiral environments, prior research in the Kidwell lab revealed unexpectedly different collision complex dynamics when comparing how each enantiomer of 2-butanol interacts with NO. This project will continue the investigation of NO complexes with isolated samples of R and S-PO to uncover any preferences for specific dissociation dynamics based on which enantiomer complexes with NO. Data for this project will be collected by generating NO:PO complexes, locating the wavelengths that efficiently dissociate the complex, and then using NO product state analysis and velocity map imaging methods to quantify how dissociation dynamics differ between enantiomers.

Student Major(s)/Minor: Computational & Applied Mathematics & Statistics (Mathematical Biology) Major, Chemistry Minor

Advisor: Dr. Nathan Kidwell

Maya Stumpf, "Designing Nitrogen-Donor Ligands for Enhanced Carbon Capture and Conversion "

Atmosphere carbon dioxide (CO2) is a major contributor to climate change, which pushes for the development of effective and sustainable carbon-reduction technologies and strategies. One encouraging approach involves the design and use of catalysts that have the ability to capture and reduce CO2. The McNamara lab focused on the design of nitrogen donor ligands, as they are key components of these catalysts. Nitrogen donor ligands bind to metal centers and capture CO2. However, there is more research needed to fully understand the differences in ligand structure and their function in this. This project explored the design and synthesis of different nitrogen donor ligands and analyzed how their differing structural features influence carbon reduction. Through the testing of these ligands, this project aimed to find molecular traits that increase efficiency and stability in CO2 reduction and capture. On a broader scale, this research will contribute to the fundamental understanding of catalyst design and aim to support long-term efforts to develop sustainable technologies. 

Student Major(s)/Minor: Chemistry Major, Mathematics Minor

Advisor: Dr. William McNamara

Ranko Taim, "Investigating Bioaccessible Wildfire Smoke Compounds Using Comprehensive Two-Dimensional Gas Chromatography"

Wildfires emit mixtures of reactive organic compounds (ROCs) that pose significant risks to air quality and human health. Although many compounds have been identified in wildfire smoke, little is known about which become bioaccessible after deposition in the human respiratory system. This study aimed to characterize the bioaccessible fraction of wildfire-derived particulate matter extracted into Gamble's solution, a simulated lung fluid, using comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GC×GC-TOFMS). Particulate matter generated during controlled biomass burns was collected onto filter media, extracted with Gamble's solution, and analyzed by GC×GC-TOFMS. Preliminary analysis revealed dissolved reactive organic compounds, including phenolic compounds characteristic of biomass combustion, nitrogen-containing aromatic compounds, volatile aromatic hydrocarbons, and oxygenated thermal degradation products. This work contributes to a broader effort to better understand the bioaccessible fraction of wildfire smoke and provides insight into the reactive organic compounds capable of partitioning into physiologically relevant lung fluids following smoke exposure.

Student Major(s)/Minor: Chemistry Major, Japanese Studies Minor

Advisor: Dr. Katelynn Perrault

Chris Yoo, "Synthesis and Characterization of Silver(I) and Copper(II) Nanoparticles with Chalcogenic Ligands for Heavy Metal Detection"

The primary research question for this project was “How do variations in conditions and ligand architecture affect the properties and crystal structures of select novel silver and copper based nanoparticle compounds?” Nanoparticles are very condition-dependent in synthesis, and their particular surface properties make them ideal for reacting with and indicaying heavy metals. By adjusting the synthesis conditions and closely monitoring resulting compounds, both qualitatively and quantitatively, this project aimed to create new nanoparticles that can be used to colorimetrically detect potentially harmful heavy metals in aqueous solutions. After these particles were synthesized, results were tested and several of the particles were shown to have distinct properties in heavy metal detection. Considering that the methods used in this project drew from several different fundamental routes, it shows promise in using such methods in the future.

Student Major(s)/Minor: Chemistry and Government Major

Advisor: Dr. Robert Pike

Session II

Colten Adkins, "Formation and Structural Characterization of Copper (I) Iodide Complexes with Dithiolane-Containing Ligands"

Copper (I) iodide (CuI) compounds are of interest due to their unique structures as well as their potential use for luminescent materials. However, relatively little is known regarding the products that form when CuI is combined with dithiolane-containing sulfur ligands, which are organic molecules that contain sulfur and bind to metal centers. This study looks at the synthesis and characterization of these CuI-ligand complexes. Ligands were synthesized and reacted with CuI under multiple conditions such as varying solvents, ratios, and temperatures. The resulting structures were then primarily examined using X-ray crystallography, a technique that determines their atomic structure, alongside thermogravimetric analysis and powder X-ray diffraction. Changing the synthetic conditions resulted in multiple crystal structures, demonstrating the sensitivity of these systems to small reaction changes. These structures that were found lay the groundwork for future studies into the properties of these CuI-ligand complexes.

Student Major(s): Chemistry Major

Advisor: Dr. Robert Pike

Cecilia Berger, "Investigating the Steric Effects of Carbon Spacer Lengths in Pentadentate Ligands on Metal Complex Formation for CO2 Reduction and Hydrogen Evolution"

Carbon dioxide is the greenhouse gas that is the single biggest contributor to climate change, estimated to be responsible for over 60% of the warming influence from human activities. A long-term solution to this issue requires the development of processes that not only capture and store CO2 but also convert it into useful materials. Coordination complexes consisting of ligands bound to a metal center can be used as catalysts to capture and reduce CO2 to fuels such as methane or methanol through the CO2 Reduction Reaction (CO2RR). However, the reaction proceeds through a competing pathway with the Hydrogen Evolution Reaction (HER), in which hydrogen gas is produced by the electrolysis of water. The aim of this project was to design and synthesize modular nitrogen and oxygen-donating pentadentate ligands and investigate how the length of a carbon spacer chain can affect the formation of metal complexes and favor CO2RR or HER, providing increased control at the catalytic active site.  

Student Major(s): Chemistry Major

Advisor: Dr. William McNamara

Addison Drozdowski, "Optimization of the Malachite Green Assay for Characterization of Olefin Synthase Activity"

Many complex compounds, often made via natural processes in living organisms, are utilized to further alter and develop anti-cancer and antibacterial drugs for human medicine. Cyanobacteria, specifically Picosynechococcus sp. strain PCC 7002 (PCC 7002), make specific important compounds, long chain alpha olefins, through an enzyme called olefin synthase (Ols). These olefins are essential to bacterial growth in low temperatures. There are different versions of this protein, called homologs, that require various substrates in the form of specific fatty acids to produce varying olefins. The main goal of this project is to characterize the different Ols homologs to understand how they activate specific fatty acids to make olefins. Throughout this reaction, they produce a side product, one that can be measured via the malachite green assay to understand the level of activity that is produced by the homologs. Optimizing the conditions for Ols and the malachite green assay for Ols allows us to test the homologs to see how and which free fatty acids are activated to produce the long chain alpha olefins, allowing for further testing using Ols as a model system for other important proteins found in nature.

Student Major(s): Biology Major, Chemistry Minor

Advisor: Dr. Audrey Yñigez-Gutierrez

Marc Grabulosa-Serra, "Investigation of Nitrogen-Rich Azafluorenone Fluorophores for Improved Amino Acid Detection in Forensic Fingerprinting"

Fluorescent molecules, which can absorb light and emit it at a different color (wavelength), are crucial in many applications, such as imaging and forensic fingerprinting. A common problem in creating these fluorescent compounds is that they often rely on unstable chemical reagents that are not readily available. This project addresses that problem by using stable “masked” precursors that can be specifically designed to match the desired reactivity of our experiment. The approach used in this experiment begins with the synthesis of croconic acid and, subsequently, leuconic acid using known procedures from inexpensive starting materials, and then reacting them with “masked” and “unmasked” compounds to determine whether the desired tetraazafluorenones can be formed. Condensations with unmasked diamines consistently yielded cross-linked polymer networks, while the use of “masked” N-Boc-ethylenediamine successfully enabled the isolation of discrete bis intermediates. However, the subsequent intramolecular cyclization to form the tricyclic molecule, was not successful.This research successfully identifies the mechanistic barriers governing oxocarbon condensation. In establishing these fundamental synthetic parameters and routes to overcome them, this work provides a practical foundation to increase the availability of fluorescent molecules for forensic fingerprinting and imaging.

Student Major(s): Chemistry Major, Mathematics Minor

Advisor: Dr. Christopher Abelt

David Han, "Efficacy of Custom Microwave Resonators for the Enhancement of Dynamic Nuclear Polarization of Nuclear Magnetic Resonance"

Nuclear magnetic resonance spectroscopy (NMR) is a method to non-invasively study molecular structures, such as in MRI scans.  However, NMR generates weak signals, which requires high quality and high cost cooling systems and magnets to strengthen these weak signals.  To lower the cost of NMR, recent research on portable single-sided NMR has demonstrated potential for analyzing surface samples, such as bio-films and epoxies.  To remove the need for large magnets, single-sided NMR is enhanced with dynamic nuclear polarization (DNP).  DNP involves the excitation of a sample's electron spin states with microwaves.  Higher microwave power densities improve DNP signal in accordance with the DNP enhancement equation.  To achieve maximum power density, DNP requires microwave resonators to align microwave frequencies at standing waves. This project aims to explore the use of a low cost custom microwave resonator to achieve resonance, crosslink samples on standard NMR tubes, and see if chemical synthesis can be detected by NMR.

Student Major(s): Chemistry Major

Advisor: Dr. Tyler Meldrum

Iris Hubbard, "Novel Bioconjugations: A Literature Review on Bioconjugations Using Noncanonical Amino Acids"

Bioconjugation is the chemical process of forming a stable covalent bond between a biomolecule and another molecule. They have implications in the treatment and diagnosis of diseases and also have been used to produce new biomaterials. The Glaser-Hay coupling reaction is an example of one of these reactions using copper via a coupling of terminal alkynes, which are functional groups where carbon atoms are triple bonded to each other. These processes have proven to be advantageous in development of therapeutics because of their use in bioconjugation. While these reactions are not relatively new developments, the scope with which they are practiced in chemical biology is small. This project is a literature review used to identify novel bioconjugation reactions and potentially identify new reactions that can be adapted as bioconjugations. The review creates an updated compilation and allow for easy comparison between alternative approaches used for bioconjugations. 

Student Major(s)/Minor: Chemistry Major, Mathematics Minor

Advisor: Dr. Douglas Young

Ryan Kim, "Exploring Copper (I) Iodide 1, 4 Thioxane Compounds"

This project explores new light-emitting materials that use compounds of copper (I) iodide (CuI). Compounds of CuI are strong photoluminescent emitters that are sensitive to environmental factors. This makes the CuI compounds to be synthesized for the usage of energy-saving LED lights, chemical sensors, and solar cells. Through this research, four unique CuI–1,4-thioxane complexes have been synthesized using various crystallization techniques : Compound 1 consists of 4:3 CuI 1,4-thioxane mass ratio, while Compound 2 has a 4:4 ratio. Compound 3 contains 3:2:1 CuI, 1,4-thioxane, and acetonitrile, and Compound 4 contains 2:4 CuI 1,4-thioxane. The crystal structures of all compounds were discovered using X-ray crystallography. Due to the fact that each compound has its own crystal structure, all of them display different photoluminescent properties. With the help of fluorimetry, the excitation and emission wavelengths and quantum yields of the compounds have been determined.

Student Major(s): Chemistry Major

Advisor: Dr. Robert Pike

Daniel Landry, "Derivatization of Water and Lipid Soluble Chitosans"

Chitosan is a family of naturally occurring polysaccharides derived from chitin that can be found in the shells of mollusks, crustaceans, insects, and even the cell walls of fungi. Studies have shown that chitosan has antibacterial, anti-viral, anti-inflammatory properties and may even help with blood clotting as well as being biodegradable and biocompatible due to its natural status. However, in its current state not much can be done without first modifying it to be soluble in water or fats. By reacting stock chitosan with different materials (itaconic acid and acetic anhydride) to create two of these “single-substituted” water-soluble compounds, namely “pyrrolidone chitosan” and “partially acylated chitosan”. Further research will be done into these newly made chitosan derivatives as well as modifying these already modified chitosans further with different reactions. Once done these materials have potential uses in medicine, such as in bandages, and as a potential building material if turned into an epoxy composite.

Student Major(s): Chemistry Major

Advisor: Dr. Christopher Abelt

Dylan Manning, "The Effect of Pendant Sulfur Groups on Iron-Polypyridyl Photocatalysts for Hydrogen Evolution"

This project highlights a set of catalysts that are capable of harvesting energy from sunlight and using it to generate hydrogen gas from water. Hydrogen gas is an attractive alternative to fossil fuels because the only byproduct of its combustion is water, as opposed to the carbon dioxide emitted from fossil fuels. Developing catalysts that can effectively generate hydrogen gas for use in fuel cells offers a promising strategy for shifting our energy economy in a more environmentally-friendly direction. Our catalysts are constructed from earth-abundant materials in order to minimize both cost and environmental burden. Each of the three catalysts reported herein follow the same basic structural template: a polypyridyl ligand (a molecule with multiple nitrogen-containing rings) bound to an iron metal center. It is generally well-understood that the introduction of basic groups aids in hydrogen evolution catalysis. In this vein, we took this simple structural framework and introduced basic sulfur-containing groups to two of our catalysts, leaving the third without any modifications. One of the modified catalysts features a sulfur-containing ring, and this was found to substantially improve catalytic effectiveness when compared to the unmodified variant. However, this increase in efficiency came at the expense of durability; the added group boosted reactivity but lowered stability. Additionally, our other modified catalyst, which featues a sulfur atom sandwiched between carbons in a linear chain, decreased in activity substantially despite featuring a basic group. Our results highlight the nuanced nature of molecular catalysis and offer important structural insights that will guide future catalyst development in both our lab and beyond.

Student Major(s)/Minor: Chemistry Major, Mathematics Minor

Advisor: Dr. William McNamara

Nathaniel McLeod, "Expression and Purification of Ols Homologs in E. Coli"

Many modern medical compounds are created using the natural products of bacteria such as cyanobacteria. Olefin synthase (Ols) is an enzyme crucial for the survival and function of a variety of cyanobacteria, as it plays a role in producing the chemical α-olefin. Though there has been research on Ols’ usages and applications, such as natural medicines, there are many gaps in knowledge about the conversion of fatty acid substrates by Ols to the desired α-olefin. This project will focus on the isolation of Ols homologs (different versions of the same protein) to determine their levels of effectiveness at converting fatty acid substrates into α-olefin in varying conditions. More thorough knowledge of the processes of Ols, as a model system, could lead to innovation in medicinal research, including more effective anti-cancer drugs made from the products of more complex systems. 

Student Major(s): Biology Major

Advisor: Dr. Audrey Ynigez-Gutierrez

Shannon O'Hara Wiora, "A Computational Approach for Identifying Small-Molecule Inhibitors of Quorum Sensing in P. aeruginosa"

Pseudomonas aeruginosa poses a major clinical challenge in immunocompromised individuals—particularly those with cystic fibrosis—due to severe, antibiotic-resistant infections. Rather than using conventional bactericidal agents that drive resistance, targeted inhibition of quorum sensing offers a strategy to attenuate virulence without threatening bacterial survival. In P. aeruginosa, the enzyme PqsE forms a protein–protein complex with the transcription factor RhlR to drive production of the toxin pyocyanin, making PqsE a compelling target for quorum-sensing inhibitors acting at either the protein–protein interface or via allosteric active-site binding. To discover PqsE binders, we screened ~5,000 FDA-approved small molecules using an integrated experimental and computational pipeline. Primary screening via differential scanning fluorimetry (DSF) identified 66 hits ( |ΔTm | ≥ 1.0 °C; 1.3% hit rate). Secondary validation using phzA1 and azeB reporter gene assays narrowed this to 14 leads (0.3% overall hit rate). Seven representative compounds, H03, C06, D06, F06, B06, G06, and E06,  were selected for blind molecular docking against PqsE (PDB ID: 2Q0I) using AutoDock Vina (60 x 60 x 60 Å grid box, exhaustiveness = 64). Docking revealed favorable binding affinities across the ligand series. D06 demonstrated the most consistently strong binding, with a median affinity near -8.8 kcal/mol (reaching -9.0 kcal/mol). C06 achieved the strongest peak affinity near -9.1 kcal/mol, though with greater overall variance (median -8.3 kcal/mol). E06 bound significantly weaker than the rest of the series (median -6.1 kcal/mol). Ligand binding was stabilized by hydrogen bonding and extensive hydrophobic interactions within the active-site pocket. Key conserved contact residues included Leu277 and Phe195 across all compounds, with the "06" series favoring Leu281, Val108, and Arg288, whereas compound H03 shifted toward Tyr72, Leu193, and Asp73. 

Student Major(s): Neuroscience Major

Advisor: Dr. Isabelle Taylor

Connor Pawliczak, "A Physiological Review of the PqsE-dependent RhlR Core Regulon in Pseudomonas aeruginosa"

Pseudomonas aeruginosa is an opportunistic bacterial pathogen that poses a significant health threat, especially to patients with Cystic Fibrosis (CF). P. aeruginosa utilizes quorum sensing (QS), an intercellular communication system, to carry out group behaviors such as biofilm formation and virulence factor production. Within the Rhl QS system, the transcription factor RhlR interacts with PqsE, an adaptor protein, to regulate expression of numerous genes involved in virulence factor production and biofilm development. A novel antibacterial strategy against P. aeruginosa infections is to inhibit this protein-protein interaction, thereby interfering with normal pathogenic processes. This review examines the physiological roles of genes within the PqsE-dependent RhlR core regulon, emphasizing how differential regulation contributes to infection, immune evasion, and biofilm development. Additionally, it discusses how these findings could inform possible transcriptional reporters, complementary product-based assays, and future small-molecule inhibitors targeting the PqsE–RhlR interaction.

Student Major(s): Chemistry Major

Advisor: Dr. Isabelle Taylor

Victoria Seay, "Reduce, Reuse, Recycle: Pushing Cyanobacteria Limits to Convert Urine Waste Into Vital Space Resources"

Conversion of urine waste to recover key nutrients is essential to allow long-term space travel and settlements. This project will explore the urea limits of cyanobacteria to maximize the amount of organic nitrogen harvested from urea. Cyanobacteria are microorganisms that use light energy and CO2 to create biomass. A common cyanobacterial pathway to break down urea into useful organic nitrogen has toxic byproducts that lead to chlorosis, the loss of green pigment, and cell death. The wild-type cyanobacteria strain will be mitigated using bioengineering methods, such as gene deletion, to demonstrate that urea should not be toxic. Additionally, feeding studies will be conducted, which involve investigating the different amounts and methods of urea supplementation to cyanobacteria to decrease toxic effects. The results of this work will contribute to a greater understanding of cyanobacteria and a potential method that prioritizes longevity and efficiency regarding urea use as a growth source.

Student Major(s): Neuroscience Major, Biochemistry Minor

Advisor: Dr. Audrey Yñigez-Gutierrez 

Mika Smoyer, "Determining an Optimal Incubation Time for Wildfire Smoke for Analysis Using GC×GC-TOFMS"

Wildfire monitoring techniques could be further developed to assess how wildfire smoke becomes bioavailable in the human body. Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry (GC×GC-TOFMS) was used to assess the bioavailability of smoke in the lungs. This study aimed to determine the optimal incubation time for smoke particulate in simulated lung fluids (SLFs). Samples were collected on filter paper, placed into SLFs, and shaken in an incubator for zero, twelve, and twenty-four hours. Then centrifugation was used to obtain the supernatant for extraction and preconcentration via solid-phase microextraction. Twelve components obtained from GC×GC-TOFMS were used to normalize the data. Then, a Shapiro-Wilk, a one-way ANOVA, and a Tukey-Kramer post-hoc test were used. The results of these statistical tests showed that the sample incubated for zero hours produced the greatest peak intensity. These results will help ensure that future wildfire samples run using GC×GC-TOFMS will produce optimal peak response.

Student Major(s): Undeclared

Advisor: Dr. Katelynn Perrault Uptmor

Hannah Stocker, "Mechanosynthesis of Malononitrile Heterocyclic Derivatives: Solvent-Free Synthesis of Pharmaceutical Precursors and Building Blocks"

Nitrogen-containing heterocyclic structures are present in 57% of active pharmaceutical ingredients (APIs) in FDA-approved drugs currently on the market. From 2013-2023, the pyrazole functionality was the seventh most used N-containing heterocycle. As such, pharmaceutical companies have become increasingly interested in creating more sustainable and efficient processes for forming pyrazoles. Many of the current synthetic methodologies are effective and scalable; however, they create large amounts of solvent waste or reaction byproducts. This study explores the sustainable synthesis of pyrazoles using mechanochemical methods. Mechanochemistry uses mechanical force to drive chemical reactions forward, rather than relying on harsh conditions and toxic solvents. This allows for safer and more sustainable chemistry by minimizing the need for these solvents as well as decreasing total reaction time. Through optimization and screening of different reagent ratios, base identities, and reaction times, we are able to synthesize decorated pyrazole products with high purity.

Student Major(s): Chemistry and Philosophy Major

Advisor: Dr. Isaiah Speight

Dominic Swain, "Understanding the Mechanism Behind the Domino Reaction Sequence to Isoquinoline Derivatives Using 1,4-Oxazinones and Aryne Precursors"

Alkaloids are naturally occurring, nitrogen containing molecules that are often highly bioactive. Because of this, they have important roles in medicine, representing a substantial portion of medicines that are FDA-approved or undergo clinical trials. Isoquinolines, an alkaloid subgroup, are a diverse group of molecules containing a fused, heterocyclic ring. They are commonly found in natural products and play a significant role in pharmaceuticals. Despite this significance, there are still large gaps in information pertaining to the synthesis of many of these compounds. 

Success has been found previously in creating different isoquinoline structures by reacting substituted oxazinones with aryne structures. This process, further explored by this project, occurs through a two-step mechanism. The rection was first broken down into its individual steps through the sequential addition of two differently substituted aryne precursors. Once the general mechanistic sequence was uncovered and general reaction success was achieved, reaction conditions were modified to most efficiently produce the desired products. Success was found over the course of this project as moxaverine, a known phosphodiesterase inhibitor and the main molecule this project hoped to achieve, was successfully and efficiently synthesized. This methodology can now be applied to the synthesis of many other differently substituted isoquinoline derivatives.

Student Major(s)/Minor: Chemistry Major, Biochemistry Minor

Advisor: Dr. Jonathan Scheerer

Steven Tobar Esquivel, "Applying Resonant Acoustic Mixing to Solid-Phase Peptide Synthesis"

Peptides, short chains of amino acids linked by amide bonds, are the basis of many modern medicines, including treatments for diabetes and viral infections. The standard laboratory method for building them, solid-phase peptide synthesis (SPPS), relies on large volumes of hazardous solvent, generating substantial chemical waste. This project, conducted in collaboration with Merck Discovery Chemistry, asked how mechanochemistry could be adapted to SPPS to make peptide production more environmentally sustainable. Mechanochemistry drives chemical reactions using instruments that agitate substances with kinetic energy, rather than relying on solvent to dissolve reagents. Using this approach, we adapted a previously published method to build two- and three-amino-acid peptide chains, operating at various reaction scales throughout the project. Mass spectrometry confirmed peptide formation, though results currently show mass discrepancies requiring further optimization. This work establishes a reliable experimental workflow that will guide our continued efforts this fall toward a greener process for peptide synthesis 

Student Major(s): Chemistry Major

Advisor: Dr. Isaiah Speight

Miranda Troilo, "Quantifying Changes in the Blinking of Nile Red Derivatives in Response to Polarity Environments"

Single molecular spectroscopy (SMS) nanoreporting utilizes fluorescent molecules to identify physical, chemical, and biological properties of a molecule and its environment. SMS nanoreporting applications include medical imaging used to detect tumors as well as cardiovascular and neurological diseases. However, current SMS nanoreporting neglects what the Wustholz group refers to as the ‘dim’ state, a period where a molecule is neither bright nor dark. Previous research conducted by the Wustholz group suggests that useful information about the molecule and its nanoenvironment can be gleaned from this intermediate intensity. This project will explore the blinking patterns of a dye that can undergo twisted intermolecular charge transfer (TICT) in a polar environment because TICT dyes respond more sensitively to their environments than other molecules, particularly to changes in polarity of the environment.  The ultimate goal of this research is to enhance the process of nanoreporting so that it can be more effectively applied to its current uses.

Student Major(s)/Minor: Chemistry Major, Mathematics Minor

Advisor: Dr. Kristin Wustholz

Jackson Webb, "Evaluation of System Performance Parameters for Quality Control in GC×GC-TOFMS Systems"

Reliable compound separation and identification are important for obtaining accurate results in measurement science. Differences in instrumentation, column configuration, and carrier gas can affect separation and identification quality in comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC×GC-TOFMS). This study aimed to compare the separation and identification of peaks across instruments and their configurations for quality control purposes using the Century Mix, a mixture of 100 unique compounds from multiple chemical classes. Samples were analyzed by GC×GC-TOFMS. System evaluation was performed comparing (1) flow and thermal modulation and (2) hydrogen and helium carrier gas. Across instruments using helium as a carrier gas, we observed an increase in secondary retention time from samples on the Pegasus BTX, along with shifts in both primary and secondary retention time of aromatic compounds specifically. These results provide insight into the importance of quality control procedures as it pertains to evaluating different GC×GC-TOFMS systems. 

Student Major(s)/Minor: Human Health & Physiology Major, Chemistry Minor

Advisor: Dr. Katelynn Perrault Uptmor

Yuanheng Zhuang, "Bio-Inspired Iron Complexes containing Sulfur-Functionalized Ligands for Hydrogen Evolution"

Sustainable energy solutions represent a growing field of study essential for meeting rising global demands. Hydrogen is a promising clean fuel choice, producing only water as a byproduct upon energy release. Simultaneously, capturing and utilizing carbon dioxide offers a strategy to fulfill energy demands in a carbon-neutral manner. Both pathways are avaiblable through catalytic reduction reactions, aqueous protons or carbon dioxide converts into hydrogen gas or carbon-based products such as methanol or formate via certain chemical intermidiate. Herein we report two iron catalysts capable of generating hydrogen photocatalytically. The complexes containing thiophene as the pendant base showed greater photocatalytic activity when paired with fluorescein as the chromophore and triethylamine as the sacrificial donor, highlighting the role that the second coordination sphere plays on photocatalytic activity and stability. 

Student Major(s): Chemistry Major

Advisor: Dr. William McNamara

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