Chemistry Commons^™

Efficient And Chemoselective Access To Highly Functionalized Arenes By C-H Deprotonative Generation Of Aryne Intermediates, Bryan Edward Metze

Dissertations and Theses

Arenes are a ubiquitous structural motif occurring in numerous organic pharmaceuticals, agrochemicals, secondary metabolites, and functional materials. As such, studies on the characterization, functionalization, and properties of arenes have been a central pillar of organic chemistry since its inception. Early methods to synthesize complex benzenoid rings focused on ring functionalization rather than ring construction due to the high accessibility of very simple arenes and the wide range of aromatic substitution reactions discovered in the late 19th century. As the importance of arenes was recognized more methods of building complex arenes emerged. Both classical and modern approaches are still somewhat limited, …

Holographic Multiplexing In A Photopolymerisable Hybrid Sol-Gel, Pamela Stoeva, Tatsiana Mikulchyk, Izabela Naydenova, Kevin Murphy

Articles

Holographic multiplexing techniques enhance functionality and information storage by leveraging the inherent selectivity of holograms. This is crucial for advancing holographic sensors, which excel in simultaneously detecting multiple parameters from a single input signal. This study explores the potential of the recent photopolymerisable hybrid sol-gel (PHSG) material for application in Space sensing systems through the investigation of its holographic angular multiplexing capabilities. For the first time, to the best of our knowledge, we report the successful recording of up to five angularly multiplexed gratings with diffraction efficiencies (DE) ≥ 15% in 187 ± 18 µm PHSG layers. A 3 mW/cm2 …

Comparison Of Ligands In Palladium-Catalyzed Electrochemical Allyl 4-Pyridinylation, Wei-Jie Ding, Chun-Hui Yang, Zhong-Tao Feng, Shi-Rong Lu, Xu Cheng

Journal of Electrochemistry

4-CN-pyridine is a widely applied 4-pyridinylation reagent for diverse transformations. Conventionally, the reaction proceeds via an open-shell radical cross-coupling pathway. Following our previous study, in this work, we report the Pd-catalyzed allyl 4-pyrinylation reaction under electrochemical conditions. The reaction proceeds via radical-polar crossover pathway in which the role of phosphine ligand in reactivity and selectivity was extensively investigated.

Nickel-Catalyzed Α-Arylation Of Α-Cyanoacetates Enabled By Electrochemistry, Zi-Meng Li, Zhang-Jian Li, Anat Milo, Ping Fang, Tian-Sheng Mei

Journal of Electrochemistry

β-Amino acids have a wide range of applications in the field of pharmaceuticals. Utilizing a combination strategy of nickel catalysis and paired electrolysis, a catalytic α-arylation protocol of carbonyl compounds has been developed. This protocol affords various a-aryl-a-cyanoacetates, which can be reduced to high-value-added α-aryl-β-amino acids. The cross-coupling reaction of electron-deficient aryl bromides with a-cyanoacetates achieves the expected products with good yields and functional group compatibility under mild conditions. Excessive electron-richness in initial aryl bromides facilitates the self-coupling of desired products. DFT calculations confirm that the presence of electron-rich aryl substitutions decreases the reduction potentials of the product anions, making …

Recent Advance In Electrochemical Dehalogenative Deuteration, Peng-Fei Li, Guang-Sheng Kou, Li-Ping Qi, You-Ai Qiu

Journal of Electrochemistry

In recent years, the incorporation of deuterium atoms into organic compounds has emerged as a vital focus in the development of pharmaceutical molecules. This trend is driven by the increasing recognition of the significance of compounds containing deuterium atoms across various domains, including materials and biopharmaceuticals, where they have found widespread applications in mechanistic studies within the realms of chemistry and biology. Meanwhile, organic electrochemistry, as a relatively environmentally friendly catalytic mode with broad adaptability to redox reactions, has emerged as a crucial alternative to traditional halogen-deuterium exchange in the context of the reduction deuteration of halides. This approach circumvents …

Novel In Situ Synthesis Of Copper Oxide Nanoparticles In Epoxy Network: Kinetics, Composite Mechanical And Dielectric Properties, Elena Bobina, Maxim Danilaev, Safaa.M.R.H. Hussein, Sergey Karandashov, Vladimir Kuklin, Ivan Lounev, Konstantin Faizullin

Karbala International Journal of Modern Science

>Mechanical properties of polymer composites with dispersed nanoparticles (CDNP) depend on interaction between the nanoparticles and the polymer matrix. Strength of polymer composites significantly decreases when there is no interaction between dispersed nanoparticles and the polymer. This limits the application of functional polymer composites with dispersed nanoparticles. In this study, CDNP based on ED-20 epoxy resin with dispersed copper oxide nanoparticles was obtained.These nanoparticles were synthesized in epoxy resin before curing: the nanoparticles were obtained by decomposition of copper hydroxide by heating its solution in ED-20 resin.The kinetics of copper oxide nanoparticles formation in CDNP samples were studied using two …

Elm And Lightgbm: A Hybrid Machine Learning Technique With Intelligent Iot To Predict The Cardiovascular Disease, Gorapalli Srinivasa Rao, G Muneeswari

Karbala International Journal of Modern Science

Cardiologists can more accurately classify a patient's condition by performing an accurate diagnostic and prognosis of cardiovascular disease (CVD). The clinical diagnosis, and therapies processes within the medical field have been substantially accelerated by ML-based approaches enabled by IoT-based systems. This structure is based on IoT-based system with enabled ML approach. This study investigates an approach known as ensemble categorization, which enhances the precision of weak algorithms by integrating multiple classifiers. For effective CVD classification, we utilized Ensemble learning machine (ELM) and Light GBM. The appropriate traits are chosen to speed up the categorization process using the Gorilla Troops Optimizer …

Du Undergraduate Showcase Abstracts: Research, Scholarship, And Creative Works, August Alexander, Kevin Summers, E. Paige Lloyd, Alyssa Aragon, Lauren Wols, Erica Larson, Colton Arciniaga, Lily Baeza, Ellie Barnett-Cashman, Sidney Barbier, Maverick Bartholomew, Ryan Bell, Trevor Briggs, Amanda Brown, Cory Marchi, Maddy Pontius, Jennifer Gallagher, Claire Kwok, Channing Bullock, Alex Mccollister, Kim Gorgens, Daniela Chavez, Yamilet Espinoza Nuñez, Giovanni Valladares Giron, William Christensen, Olivia Kachulis, Daniel Cierasynski, Brandon Cohen, Spenser Dobbs, Lindsay Goolsby, Noah Craver, Nyah Cubbison, Liam Doherty, Nicole Doris, Yan Qin, Alexander Nguyen, Lily Harmon, Shubh Todi, Naichen Zhao, Noah Fagello, Stacia Fritz, Paola Gascot-Chinea, Alex Volkova, Janelyn Geronimo, Elsie Harrington, Shane Simmons, Clarice Hise, Laura Moreno Palmer, Henry Xu, Yesu Leela Pasupula, Emily Fisher, Zachary Hogan, Colin Kleckner, Alyssa Knaus, Erin Kubat, Sam Werkema, Katie Lamberton, Lilliya Larson, Allie Leary, Vanessa Leon-Gamez, James H. Gallagher, E. Dale Broder, Robin M. Tinghitella, Emma Loeber, Alina Mali, Ixchel Marquez, Lauren Mcgrath, Ella Matthews, Grace Naegelen, Audrey Ng, Megan Lucyshyn, Rachel Brough, Alexandra Norman, Joe Ontiveros Rodriguez, Ben Dossett, Ori Miller, Janamejay Sharma, Christopher Reardon, Vincent Pandey, Regan Parish, Ren Pratt, Alisha Pravasi, Sanchari Das, Cari Reichel, Emma Robson, Victoria Rockwell, Jayce Rumsey, Steven Said, Norah Schroder, Alaina Smith, Shannon Murphy, Shujan A. Sharafeldeen, Stanley M. Kanai, James T. Nichols, David E. Clouthier, Macalia R. Augustus, Daniel Silva Rios, Scott Simpson, Anna Sparling, Chase Spurbeck, Kimberly Chiew, Christine Stadnik-Poteroba, Jacqueline Stephenson, Evelyn Stovin, Mia Supan, Lauren Tapper, Will Thrush, Anna Vogt, Michaela Walheim, Jon Weber, Hunter Whitehouse, Kansas Wood, Hayley Sayre, Lydia Mccann, Maread Mclaughlin, Kelly Krumrie, Olivia Wuttke

DU Undergraduate Research Journal Archive

Abstracts from the DU Undergraduate Research Showcase.

Comparing Proliferation Rates And Collagen Production Of Cells Treated With Cuhars, Katie Elizabeth Mckenzie

Master's Theses

Cartilage is the padding in joints that protects the bones and aids in motion. Problems with the cartilage in the knee can be caused by mechanical damage or diseases like osteoarthritis. Chondrocytes make cartilage. The objective of this study is to determine the doubling time of chondrocytes per passage. I also want to determine the base amount of collagen-II created by chondrocytes as they age. I also want to determine how long it takes CuHARS to break down in different cell medias. Chondrocytes, human dermal fibroblasts, and CRL 2303 cells were grown and cultured for over a year. During that …

A Review Of The Toxicity Of Ingredients In E-Cigarettes, Including Those Ingredients Having The Fda's "Generally Recognized As Safe (Gras)" Regulatory Status For Use In Food., Nada O F Kassem, Robert M. Strongin, Andrea M. Stroup, Marielle C. Brinkman, Ahmad El-Hellani, Hanno C. Erythropel, Arash Etemadi, Vernat Exil, David H. Peyton, Multiple Additional Authors

Chemistry Faculty Publications and Presentations

Some firms and marketers of electronic cigarettes (e-cigarettes; a type of electronic nicotine delivery system (ENDS)) and refill liquids (e-liquids) have made claims about the safety of ingredients used in their products based on the term "GRAS or Generally Recognized As Safe" (GRAS). However, GRAS is a provision within the definition of a food additive under section 201(s) (21 U.S.C. 321(s)) of the U.S. Federal Food Drug and Cosmetic Act (FD&C Act). Food additives and GRAS substances are by the FD&C Act definition intended for use in food, thus safety is based on oral consumption; the term GRAS cannot serve …

The Lewis Acidity Of Imidazole-Derived Diaryliodonium Zwitterions, Cyrus Rose

University Honors Theses

Diaryliodonium salts can be used as effective aryl-transfer agents in reactions to form novel molecules with diverse applications including pharmaceuticals and agrochemicals without using harsh reaction conditions and transition metal reagents. In recent years, interest in the applications of the Lewis acidity of iodonium ion catalysts has increased. Despite this, the quantification of the Lewis acidities of diaryliodonium salts are scarce. Even rarer, there has not been much study into the Lewis acidities of zwitterionic diaryliodonium salts. For zwitterions, there is no counter anion that would come into consideration in regard to its Lewis acidity. To expand the understanding of …

The Unique Role Of The Second Coordination Sphere To Unlock And Control Catalysis In Nonheme Fe(Ii)/2-Oxoglutarate Histone Demethylase Kdm2a, Midhun George Thomas, Simahudeen Bathir Jaber Sathik Rifayee, Saket S. Chaturvedi, Koteswararao Gorantla, Walter White, Jon Wildey, Christopher J. Schofield, Christo Christov

Michigan Tech Publications

Nonheme Fe(II) and 2-oxoglutarate (2OG)-dependent histone lysine demethylases 2A (KDM2A) catalyze the demethylation of the mono- or dimethylated lysine 36 residue in the histone H3 peptide (H3K36me1/me2), which plays a crucial role in epigenetic regulation and can be involved in many cancers. Although the overall catalytic mechanism of KDMs has been studied, how KDM2 catalysis takes place in contrast to other KDMs remains unknown. Understanding such differences is vital for enzyme redesign and can help in enzyme-selective drug design. Herein, we employed molecular dynamics (MD) and combined quantum mechanics/molecular mechanics (QM/MM) to explore the complete catalytic mechanism of KDM2A, including …

Pet And Polyolefin Plastics Supply Chains In Michigan: Present And Future Systems Analysis Of Environmental And Socio-Economic Impacts, Utkarsh S. Chaudhari, Kamand Sedaghatnia, Barbara K. Reck, Kate Maguire, Anne T. Johnson, David Watkins, Robert M. Handler, Tasmin Hossain, Damon S. Hartley, Vicki S. Thompson, Alejandra Peralta, Jenny L. Apriesnig, David Shonnard

Michigan Tech Publications

Many actions are underway at global, national, and local levels to increase plastics circularity. However, studies evaluating the environmental and socio-economic impacts of such a transition are lacking at regional levels in the United States. In this work, the existing polyethylene terephthalate and polyolefin plastics supply chains in Michigan were compared to a potential future (‘NextCycle’) scenario that looks at increasing Michigan’s overall recycling rate to 45%. Material flow analysis data was combined with environmental and socio-economic metrics to evaluate the sustainability of these supply chains for the modeled scenarios. Overall, the NextCycle scenario for these supply chains achieved a …

Supplemental Information. Theoretical Rotational And Vibrational Spectral Data For The Hypermagnesium Oxide Species Mg2o And Mg2o+, Athena R. Flint, Brent R. Westbrook, Ryan C. Fortenberry

Faculty and Student Publications

Tables to accompany a forthcoming article in the journal ChemPhysChem.

Perspective—Surface-Display Techniques In Electrochemical Biosensor Designs For Health Monitoring, Courtney J. Weber, Megan D. Whisonant, Olivia M. Clay, Olja Simoska

Faculty Publications

Enzymatic and microbial electrochemical biosensors integrate enzymes and microorganisms as biological recognition elements into the sensor design and functionality. Enzyme-based sensors offer high sensitivity and selectivity for target analyte detection. However, these have limited stability necessary for continuous analyte monitoring. Contrarily, microbe-based electrochemical sensors provide a means for continuous analyte sensing but are associated with challenges related to analyte selectivity in complex samples. To address these limitations, surface-display methods, which bind enzymes to microbial surfaces, enhance biosensor selectivity and sensitivity. This perspective outlines the application of surface-display techniques, offering a promising avenue for health monitoring.

Chm110 Principles Of Chemistry Lecture Slides, Leah S. Cohen

Open Educational Resources

These modified slides contain information from the first ten chapters from the General, Organic, and Biochemistry: connecting Chemistry to Your Life textbook by Blei & Odian.

Analysing An Imbalanced Stroke Prediction Dataset Using Machine Learning Techniques, Viswapriya Subramaniyam Elangovan, Rajeswari Devarajan, Osamah I. Khalaf, Mhd Saeed Sharif, Wael Elmedany

Karbala International Journal of Modern Science

A stroke is a medical condition characterized by the rupture of blood vessels within the brain which can lead to brain damage. various symptoms may be exhibited when the brain's supply of blood and essential nutrients is disrupted. To forecast the possibility of brain stroke occurring at an early stage using Machine Learning and Deep Learning is the main objective of this study. Timely detection of the various warning signs of a stroke can significantly reduce its severity. This paper performed a comprehensive analysis of features to enhance stroke prediction effectiveness. A reliable dataset for stroke prediction is taken from …

Potential Enhancement Of Microbial Disinfection Using Oxygen Enriched Cold Atmospheric-Pressure Argon (Ar/O2) Plasma Jet, Waleed O. Younis, Mahmoud M. Berekaa, Mostafa A. Ellbban, Abdel-Sattar S. Gadallah, Jamal Q. Almarashi, Abdel-Aleam H. Mohamed

Karbala International Journal of Modern Science

Oxygen activated cold-atmospheric-pressure-argon plasma jet (APPJ) has gained prominence over the regular argon plasma especially in disinfection and decontamination. As an objective of the current research, an oxygen-enriched argon system was built, where plasma produced through a vessel metallic tube that is introduced into alumina one. A sinusoidal high voltage signal of 25 kHz was used to generate plasma jet. Potential impact of oxygen enriched APP jet (Ar/O₂) in decontamination of different microbial cells was observed. For examination, suspension of each tested microbe was placed in contact with plasma jet nearly 10 mm away from the jet nozzle …

A Potential Of Watercress Nasturtium Officinale Bioactive Compounds In Inhibiting Infectious Myonecrosis Virus (Imnv) By Targeting Rna-Dependent Rna Polymerase (Rdrp) Virus From Several Countries: In Silico Approach, Qurrota A’Yunin, Fatchiyah Fatchiyah, Maftuch Maftuch, Feri Eko Hermanto, Muhammad Hermawan Widyananda, Narendra Santika Hartana, Muhaimin Rifa’I, Yoga Dwi Jatmiko

Karbala International Journal of Modern Science

Infectious myonecrosis virus (IMNV) disease causes mass mortality and decreased shrimp production. The RdRp region projects to the interior, where it may function in transcription. The focus of this study was to determine the effect of amino acid polymorphisms from several countries on the structure of RdRp and identify the potential of watercress in inhibiting IMNV by targeting the RdRp protein of IMNV through an in silico approach. The results showed that the structure of the IMNV RdRp protein from Indonesia was similar to Mexico, and the protein structure from India_QDN was identical to India_QIL. Ligand binding affinity values showed …

Extraction Of Morphometric Features The Shape Of Mangrove Leaves Based On Digital Images And Classification Using The Support Vector Machine, Ishak Ariawan, Della Ayu Lestari, Luthfi Anzani, Tri Yanti, Cakra Rahardjo, M. Saleh, Sahril Angga Permana, Dea Aisyah Rusmawati

Karbala International Journal of Modern Science

At present, several botanists still rely on the use of manual estimating methods to assess the carbon content in mangrove. However, these methods have been reported to be extremely time-consuming, showing the need to develop a system for prediction. An effective solution lies in the creation of an artificial intelligence application, which can provide rapid and cost-effective results. In constructing this application, careful consideration must be given to the selection of parameters or attributes. Species is an essential parameter for the assessment of carbon content, but its determination has proven to be challenging due to the similarities of mangrove. The …

The Investigation Of The Reaction Of 2,3-Dimethylfuran With O(³P) And The Estimate Of The Photoionization Cross Section Of C-Cl And Absolute Photoionization Cross Sections Of Chlorinated Organic Compounds, Yilan Lori Chen

Master's Theses

The work presented in this thesis focuses on gas-phase reactions, which are fundamental for reducing greenhouse gas emissions and mitigating climate change. The experiments are performed at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory, where there is a time-of-flight mass spectrometer coupled with tunable synchrotron radiation at Beamline 9.0.2 to collect high-quality data.

Chapter 1 details the background and purpose of each project, along with an overview of the origins of synchrotron radiation and time-of-flight mass spectrometry. The adaptation of biofuels is a way to minimize carbon emission and air pollutants, so research surrounding the reaction dynamics …

Non-Destructive Determination Of Surface Area In Reverse Phase Chromatographic Columns, Margaret Figus

Seton Hall University Dissertations and Theses (ETDs)

Excess adsorption isotherms of acetonitrile and methanol from water were measured on eight commercial columns. Columns used in this study represent the latest examples in column development and include three different poroshell columns (Kinotex C18, Ascentis C18, and Halo C18) as well as conventional columns with significantly different adsorbent geometries (Allure C18, YMC C18) and various hybrid-silica columns (Gemini C18, Xterra C18, and XBridge C18). Comparison of the excess adsorption isotherms measured on all these columns and expressed in surface-specific form demonstrated significant similarity of the adsorption properties of all columns, which allows the introduction of the Standard Excess Adsorption …

Releases Of Hazardous Materials And Waste From Transportation Incidents In The Us: An Analysis To Increase Environmental Resiliency, Elizabeth Irene Tautges

Master's Projects and Capstones

Excessive amounts of hazardous materials and waste are released into the environment from transportation incidents. The United States federal government has regulations on the movement of hazardous material and waste during transportation, but preventing environmental releases is not a major priority. Multiple external factors influence the release of hazardous material and waste into the environment. Transportation incidents can be prevented by modifying the information collected in emergency reports, adjusting transportation patterns and conditions, and expressing negative environmental impacts, preparing responder efforts to communicate effectively. The components of previous hazardous materials and waste releases emphasize the needed improvements for increasing environmental …

Advancing Simultaneous Extraction And Sequential Single-Particle Icp-Ms Analysis For Metallic Nanoparticle Mixtures In Plant Tissues, Lei Xu, Xingmao Ma, John Yang, Joel G. Burken, Paul Ki-Souk Nam, Honglan Shi, Hu Yang

Civil, Architectural and Environmental Engineering Faculty Research & Creative Works

Engineered Nanoparticles (ENPs) Have Been Increasingly Used in Agricultural Operations, leading to an Urgent Need for Robust Methods to Analyze Co-Occurring ENPs in Plant Tissues. in Response, This Study Advanced the Simultaneous Extraction of Coexisting Silver, Cerium Oxide, and Copper Oxide ENPs in Lettuce Shoots and Roots using Macerozyme R-10 and Analyzed Them by Single-Particle Inductively Coupled Plasma-Mass Spectrometry (ICP-MS). Additionally, the Standard Stock Suspensions of the ENPs Were Stabilized with Citrate, and the Long-Term Stability (Up to 5 Months) Was Examined for the First Time. the Method Performance Results Displayed Satisfactory Accuracies and Precisions and Achieved Low Particle Concentration …

Development Of An Experimentally Validated Computational Fluid Dynamics Model For A Pbi Membrane-Based Anhydrous Hcl Electrolyzer, Kris Likit-Anurak, Hunter R. Teel, Ishwor Karki, Ben I. Howard, Brian C. Benicewicz, Sirivatch Shimpalee, Benjamin H. Meekins

Faculty Publications

We report the development of an experimentally-validated computational fluid dynamics (CFD) model for simulation of an anhydrous HCl electrolyzer. The experimental data from 3 membrane variants was used to provide kinetic and membrane parameters for the model. The model not only accurately simulates overall electrolyzer performance, but it also provides key insights into the transport phenomena within the electrolyzer. The model allows simulation of experimental parameters like high HCl flowrates and increased cell pressure that pose a high safety risk to researchers. The model shows hotspots in the temperature distribution that will need to be addressed by flow field modification …

Inchi Isotopologue And Isotopomer Specifications, Hunter N. B. Moseley, Philippe Rocca-Serra, Reza M. Salek, Masanori Arita, Emma L. Schymanski

Markey Cancer Center Faculty Publications

This work presents a proposed extension to the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) standard that allows the representation of isotopically‑resolved chemi‑ cal entities at varying levels of ambiguity in isotope location. This extension includes an improved interpretation of the current isotopic layer within the InChI standard and a new isotopologue layer specification for representing chemical intensities with ambiguous isotope localization. Both improvements support the unique isotopically‑ resolved chemical identification of features detected and measured in analytical instrumentation, specifically nuclear magnetic resonance and mass spectrometry.

Scientific contribution

This new extension to the InChI standard …

Effects Of Ti Addition On The Characteristics Of Al-10zn-6mg-2si/Zro2 Composites Produced By Squeeze Casting, Qesha Diva Prameshvara, Pipin Indah Lestari, Bondan Tiara Sofyan

Journal of Materials Exploration and Findings

Metal matrix composite (MMC) with 7xxx aluminum matrix is potential for ballistic applications due to the combination of strength, toughness, and light weight. Previous study successfully produced aluminum-based composites with SiC particles which were able to stop type III bullet, however cracks remained on back of the plate. Therefore, in this research, SiC was replaced by zirconia (ZrO₂) due to its high fracture toughness. Ti-B grain refiner was added to further improve toughness through grain boundary strengthening mechanism. This research developed 5 vol.% ZrO₂ strengthened Al-10Zn-6Mg-2Si composite with addition of Al-5Ti-1B grain refiner produced through squeeze casting …

Analysis Of The Effect Of Different Surface Preparation Methods On Corrosion Resistance And Adhesion Strength Of Astm A36 Steel Substrate With Surface Tolerant Epoxy Paint As Coating Material, Irwan Wijaya Santoso, Daffa Aqila, Rini Riastuti, Rizal Tresna Ramadhani

Journal of Materials Exploration and Findings

In the industrial world, to extend the service life of materials, protection methods are carried out to slow down the material's corrosion rate. The protection method that is often used is the coating method. The coating method is a protection method by coating the substrate material using a coating material to prevent contact between the substrate material and the environment. In this research, the substrate material used is ASTM A36 steel and the coating material used is Surface Tolerant Epoxy paint. The independent variable used in this study lies in the surface preparation method which consists of: solvent cleaning, hand …

Molecular Dynamics Insights Into The Structural Behavior And Interactions Of Complex Biological Systems, Shenghan Song

Chemistry and Chemical Biology ETDs

All-atom molecular dynamics (MD) simulations are essential for examining the structural and dynamic aspects of proteins at high resolution, complementing experiments limited by resolution, size, and complexity. Advancements in algorithms and hardware have enhanced the role of computational tools in scientific research, allowing for more accurate simulations of proteins with standard residues. However, simulating real biological systems, which include non-standard residues such as lipid membranes, remains challenging despite the assistance of tools like CHARMM-GUI. My research initially focused on simulating the PICK1 BAR dimer using steered MD simulations to investigate its structure and dynamics. Simulation works expanded to include systems …

Development And Application Of Small-Molecule Probes Targeting Ghrelin O-Acyltransferase, Jacob Moose

Dissertations - ALL

Ghrelin is a 28-amino acid peptide hormone that has wide-ranging physiological effects, including on metabolism, adipogenesis, insulin regulation, and addiction. Ghrelin offers an intriguing option for treatment of pathophysiologies related to these effects, as it requires a unique post-translational octanoyl modification to bind and activate its cognate receptor, growth hormone secretagogue 1a (GHSR). The enzyme responsible for this modification, ghrelin O-acyltransferase (GOAT) therefore offers the ability to modulate ghrelin signaling through inhibition of the maturation pathway. Due to a lack of structural or mechanistic information about GOAT, pharmaceutical development of molecules capable of GOAT inhibition has been desired, but few …