Open Access. Powered by Scholars. Published by Universities.®

Digital Commons Network™

Open Access. Powered by Scholars. Published by Universities.®

Chemistry

Institution
Keyword
Publication Year
Publication
Publication Type
File Type

Articles 631 - 660 of 15525

Full-Text Articles in Entire DC Network

Ensemble-Based Binding Free Energy Profiling And Network Analysis Of The Kras Interactions With Darpin Proteins Targeting Distinct Binding Sites: Revealing Molecular Determinants And Universal Architecture Of Regulatory Hotspots And Allosteric Binding, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker Jun 2025

Ensemble-Based Binding Free Energy Profiling And Network Analysis Of The Kras Interactions With Darpin Proteins Targeting Distinct Binding Sites: Revealing Molecular Determinants And Universal Architecture Of Regulatory Hotspots And Allosteric Binding, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

KRAS is a pivotal oncoprotein that regulates cell proliferation and survival through interactions with downstream effectors such as RAF1. Despite significant advances in understanding KRAS biology, the structural and dynamic mechanisms of KRAS allostery remain poorly understood. In this study, we employ microsecond molecular dynamics simulations, mutational scanning, and binding free energy calculations together with dynamic network modeling to dissect how engineered DARPin proteins K27, K55, K13, and K19 engage KRAS through diverse molecular mechanisms ranging from effector mimicry to conformational restriction and allosteric modulation. Mutational scanning across all four DARPin systems identifies a core set of evolutionarily constrained residues …


Investigation Into Thermodynamic And Kinetic Phenomena In Arylation Reactions With Diaryliodonium Salts, Soocheta Jha Jun 2025

Investigation Into Thermodynamic And Kinetic Phenomena In Arylation Reactions With Diaryliodonium Salts, Soocheta Jha

Dissertations and Theses

Benzenoid rings are fundamental structural motifs in organic chemistry, widely recognized for their prevalence in natural products, pharmaceuticals, agrochemicals, and functional materials. Transition metal-catalyzed arylation, using catalysts such as palladium, nickel, or copper, has revolutionized C-C, C-O, and C-N bond formation, offering broad substrate scope and high efficiency. Among the reagents developed for efficient aryl group transfer, diaryliodonium salts have emerged as particularly powerful tools. Diaryliodonium salts facilitate metal-free arylations across a broad spectrum of nucleophiles, offering high reactivity, operational simplicity and environmental compatibility. The versatility of diaryliodonium salts has led to their widespread adoption as efficient arylating reagent in …


Molecular Insights Into The Role Of Estrogen Receptor Beta In Ecdysterone Mediated Anabolic Activity, Syeda Sumayya Tariq, Madiha Sardar, Muhammad Shafiq, Hendrick Heinz, Mohammad Nur-E-Alam, Aftab Ahmad, Zaheer Ul-Haq Jun 2025

Molecular Insights Into The Role Of Estrogen Receptor Beta In Ecdysterone Mediated Anabolic Activity, Syeda Sumayya Tariq, Madiha Sardar, Muhammad Shafiq, Hendrick Heinz, Mohammad Nur-E-Alam, Aftab Ahmad, Zaheer Ul-Haq

Pharmacy Faculty Articles and Research

Ecdysterone, often dubbed a “natural steroid,” has garnered significant attention among athletes for its reputed growth-promoting and anabolic properties. Unlike synthetic anabolic steroids, which are classified as controlled substances, ecdysteroids remain largely unregulated in many countries and are widely marketed as dietary supplements. Notably, ecdysterone has been included in the World Anti-Doping Agency (WADA) monitoring program, highlighting its potential impact on athletic performance and raising questions about its regulation. Emerging evidence indicates that, unlike traditional anabolic steroids that act primarily via the Androgen Receptor (AR), ecdysterone’s anabolic effects may be mediated through Estrogen Receptors (ERs), particularly Estrogen Receptor beta (ERβ). …


Microwave-Assisted Synthesis And Surface Characterization Of Graphene Oxide-Antimony Trioxide Nanocomposites For Ascorbic Acid Electrochemical Sensor, Samir Mallick Jun 2025

Microwave-Assisted Synthesis And Surface Characterization Of Graphene Oxide-Antimony Trioxide Nanocomposites For Ascorbic Acid Electrochemical Sensor, Samir Mallick

Tennessee State University Alumni Theses and Dissertations

The detection and monitoring of Ascorbic Acid (AA) concentration is of crucial importance. Abnormal AA levels in bodily fluids have been reported to cause cancer, cardiovascular diseases, and Alzheimer’s and Parkinson’s diseases. Nanoparticles have played a critical role in developing affordable, sensitive, and selective sensors. This work reports on the electrochemical detection of AA using glassy carbon electrodes (GCEs) modified with microwave-assisted graphene oxide-antimony trioxide nanocomposite and chitosan films. The developed sensor displayed enhanced electron transfer and a better electrocatalytic reaction towards AA compared to other fabricated electrodes. Cyclic voltammetry and chronoamperometry were used for electrochemical measurements. CV and Fourier …


Enhancing Stability And Emissions In Metal Halide Perovskite Nanocrystals Through Mn2+ Doping, Thi Thu Trinh Phan, Thi Thuy Kieu Nguyen, Trung Kien Mac, Minh Tuan Trinh Jun 2025

Enhancing Stability And Emissions In Metal Halide Perovskite Nanocrystals Through Mn2+ Doping, Thi Thu Trinh Phan, Thi Thuy Kieu Nguyen, Trung Kien Mac, Minh Tuan Trinh

Chemistry and Biochemistry Student Research

Metal halide perovskite (MHP) nanocrystals (NCs) offer great potential for high-efficiency optoelectronic devices; however, they suffer from structural softness and chemical instability. Doping MHP NCs can overcome this issue. In this work, we synthesize Mn-doped methylammonium lead bromide (MAPbBr3) NCs using the ligand-assisted reprecipitation method and investigate their structural and optical stability. X-ray diffraction confirms Mn2+ substitution at Pb2+ sites and lattice contraction. Photoluminescence (PL) measurements show a blue shift, significant PL quantum yield enhancement, reaching 72% at 17% Mn2+ doping, and a 34% increase compared to undoped samples, attributed to effective defect passivation and …


The Influence Of Black Soldier Fly Residue On Watermelon Growth And The Properties Of A Coarse-Textured Ultisol, Benedict Onyebuchi Unagwu, Chidiebere Fransica Odu, Chinedu Felix Amuji, Michael Onyedika Eze, Nancy Ekene Ebido, Chidike Ude Abara, Chioma Rosita Igboka, Uchechukwu Paschal Chukwudi Jun 2025

The Influence Of Black Soldier Fly Residue On Watermelon Growth And The Properties Of A Coarse-Textured Ultisol, Benedict Onyebuchi Unagwu, Chidiebere Fransica Odu, Chinedu Felix Amuji, Michael Onyedika Eze, Nancy Ekene Ebido, Chidike Ude Abara, Chioma Rosita Igboka, Uchechukwu Paschal Chukwudi

Chemistry Faculty Research & Creative Works

Improving the fertility status of nutrient-depleted soils is critical to achieving food security. The negative effects of chemical fertilizers on soils necessitate the global quest for eco-friendly, effective, and sustainable alternatives. This work assessed the effect of black soldier fly (BSF) residue application on soil properties and watermelon growth. The study was set up in a completely randomized design with six replications. The treatments were BSF1 (BSF applied at 10 t ha−1), BSF2 (20 t ha−1), BSF3 (30 t ha−1), and control. The plant data collected in this study were vine length, leaf width, …


Structural Color Pigments For Waterborne Coatings, Kyle William Liston Jun 2025

Structural Color Pigments For Waterborne Coatings, Kyle William Liston

Master's Theses

Structural colors offer unique alternatives to conventional pigments, utilizing their microstructures to produce vibrant colors. These pigments offer an alternative source for colorants without the need for less environmentally friendly conventional pigments. In keeping with the sustainability approach, the use of waterborne coatings was chosen over solvent-based coatings. Here we report the synthesis of brushite platelet, silica supraball, and inverse opal pigments. Brushite platelets were produced through a condensation reaction, while silica supraballs were synthesized via the Stöber process and assembly was attempted using an oil-in-water emulsion. Inverse opal was produced through the templating of silica on poly(methyl methacrylate) (PMMA) …


Myceli-Yum: Elucidating Structure-Property Relationships For Polymer Degradation By Mycelial Digestion, Jordan Scott Ford Jun 2025

Myceli-Yum: Elucidating Structure-Property Relationships For Polymer Degradation By Mycelial Digestion, Jordan Scott Ford

Master's Theses

Since the industrial entrance of polymer plastic materials, plastic has become ubiquitous in both everyday use and waste. Due to inefficiencies and knowledge gaps, current recycling methods are not able to account for the high scale of plastic waste, resulting in the bulk of this waste being landfilled, mishandled, and deposited in the environment. Mycelium, the microorganism responsible for fruiting mushroom bodies and mold growth, holds potential to reduce plastic waste and can potentially be utilized as a method of industrial recycling. Following a drug-design approach, the active site of mycelial enzymes responsible for natural biopolymer degradation have been assessed …


An Inquiry Into The Physics Of Mixing And Floc Filtration, Andrew P. Pennock May 2025

An Inquiry Into The Physics Of Mixing And Floc Filtration, Andrew P. Pennock

Dissertations

Flocculation and clarification are two essential processes to deliver safe water at a reasonable cost to consumers. There are two major thrusts to the research presented in this dissertation. The first is to better characterize the physics and mixing parameters used for the design of hydraulic flocculators in the context of drinking water treatment plants. The second major thrust is to investigate floc filtration as a mechanism for the removal of primary particles during floc blanket clarification.

The intensity of mixing in environmental and chemical engineering applications is often characterized by the Camp and Stein velocity gradient. This parameter has …


Preparation And Modification Of Mxene Composites For Application In Electrochemical Energy Storage, Zhang-Hai You, Ding-Ze Lu, Kiran Kumar Kondamareddy, Wen-Ju Gu, Peng-Fei Cheng, Jing-Xuan Yang, Rui Zheng, Hong-Mei Wang May 2025

Preparation And Modification Of Mxene Composites For Application In Electrochemical Energy Storage, Zhang-Hai You, Ding-Ze Lu, Kiran Kumar Kondamareddy, Wen-Ju Gu, Peng-Fei Cheng, Jing-Xuan Yang, Rui Zheng, Hong-Mei Wang

Journal of Electrochemistry

With the acceleration of advanced industrialization and urbanization, the environment is deteriorating rapidly, and non-renewable energy resources are depleted. The gradual advent of potential clean energy storage technologies is particularly urgent. Electrochemical energy storage technologies have been widely used in multiple fields, especially supercapacitors and rechargeable batteries, as vital elements of storing renewable energy. In recent years, two-dimensional material MXene has shown great potential in energy and multiple application fields thanks to its excellent electrical properties, large specific surface area, and tunability. Based on the layered materials of MXene, researchers have successfully achieved the dual functions of energy storage and …


Three-Dimensional Melamine Carbon Sponge/Nai As Cathode Materials For Sodium-Ion Batteries, Qian-Ying Huang, Yue Liu, Zi-Xin Lin, Shu-Yi Zheng, Ting-Ting Mei, Yu-Ting Tang, Ying-He Zhang, Jun Liu May 2025

Three-Dimensional Melamine Carbon Sponge/Nai As Cathode Materials For Sodium-Ion Batteries, Qian-Ying Huang, Yue Liu, Zi-Xin Lin, Shu-Yi Zheng, Ting-Ting Mei, Yu-Ting Tang, Ying-He Zhang, Jun Liu

Journal of Electrochemistry

The sodium-iodine (Na-I) battery exhibits significant potential as an alternative energy storage device to the lithium-ion battery. However, its development is hindered by inadequate electrical and thermal stability, as well as the dissolution and shuttling of polyiodide. In this study, we report a preparation method for melamine carbon sponge (MC) via carbonizing a commercially available kitchen sponge. It was revealed that the as-prepared MC, composed of unique self-growing carbon nanotubes, could provide both physical and chemical adsorption capabilities for intermediate polyiodides to improve the electrochemical performance of NaI. Consequently, the NaI/MC electrode effectively minimized polyiodide dissolution and reduced the electrochemical …


The Nitrogen-Vacancy-Nitrogen Color Center: A Ubiquitous Visible And Near-Infrared-Ii Quantum Emitter In Nitrogen-Doped Diamond, Brett C. Johnson, Mitchell O. De Vries, Alexander J. Healey, Marco Capelli, Anjay Manian, Giannis Thalassinos, Amanda N. Abraham, Harini Hapuarachchi, Tingpeng Luo, Vadym N. Mochalin, Jan Jeske, Jared H. Cole, Salvy Russo May 2025

The Nitrogen-Vacancy-Nitrogen Color Center: A Ubiquitous Visible And Near-Infrared-Ii Quantum Emitter In Nitrogen-Doped Diamond, Brett C. Johnson, Mitchell O. De Vries, Alexander J. Healey, Marco Capelli, Anjay Manian, Giannis Thalassinos, Amanda N. Abraham, Harini Hapuarachchi, Tingpeng Luo, Vadym N. Mochalin, Jan Jeske, Jared H. Cole, Salvy Russo

Chemistry Faculty Research & Creative Works

Photoluminescent defects in diamond, such as the nitrogen-vacancy (NV) color center, are at the forefront of emerging optical quantum technologies. Most emit in the visible and near-infrared spectral region below 1000 nm (NIR-I), limiting their applications in photonics, fiber communications, and biology. Here, we show that the nitrogen-vacancy-nitrogen (N2V) center, which emits in the visible and near-infrared-II (NIR-II, 1000-1700 nm), is ubiquitous in as-synthesized and processed nitrogen-doped diamond, ranging from bulk samples to nanoparticles. We demonstrate that N2V is also present in commercially available state-of-the-art NV diamond sensing chips made via chemical vapor deposition (CVD). In high-pressure high-temperature (HPHT) diamonds, …


Color Tests For The Presumptive Identification Of A Range Of Benzodiazepines, Regan Mulvin May 2025

Color Tests For The Presumptive Identification Of A Range Of Benzodiazepines, Regan Mulvin

Honors Projects

Color tests are presumptive chemical tests that determine the class of drug in both laboratory and field settings. Despite the rising popularity of benzodiazepines and the usefulness of color tests, there is no widely accepted color test for identifying them. This study tested six different color tests against five benzodiazepines, including diazepam, clonazepam, lorazepam, alprazolam, and flualprazolam, to identify which of the tests would work most generally across all benzodiazepines. Of the six tests, the McKibben test, the Janovsky test, and the Zimmerman test all showed potential usefulness as a presumptive color test. More studies should be done on a …


Nuclear Magnetic Resonance Dynamics Of Pyrazole-Litfsi Eutectic Solvents As Promising Electrolytes, Emilia Pelegano-Titmuss, Giselle De Araujo Lima E Souza, Muhammad Zulqarnain, Ramez Elgammal, Thomas Zawodzinski, Steven Greenbaum May 2025

Nuclear Magnetic Resonance Dynamics Of Pyrazole-Litfsi Eutectic Solvents As Promising Electrolytes, Emilia Pelegano-Titmuss, Giselle De Araujo Lima E Souza, Muhammad Zulqarnain, Ramez Elgammal, Thomas Zawodzinski, Steven Greenbaum

Undergraduate Research

Deep Eutectic Solvents (DESs) have emerged as promising candidates to replace conventional organic solvents in various technological applications due to their low vapor pressure, non-flammability, and ease of preparation at low costs. In particular, Type IV DESs, which are composed of metal salts and hydrogen bond donors, are possible replacements for lithium-ion battery electrolytes due to their potential of having high lithium transference numbers. In this study, we investigated solvents of Pyrazole and LiTFSI at varying molar ratios using Fast Field Cycling (FFC) NMR Relaxometry. Notably, the 1:2 LiTFSI: Pyrazole sample shows distinct behavior, exhibiting enhanced relaxation rates for 1 …


Characterization Of Sars-Cov-2 Replication And Transcription Complexes Via Structural And Evolutionary Approaches, Amelie Ghirardo, Ben Shabatian, Avishai Aghelian, Kyle Tau, Eleonora Gianti May 2025

Characterization Of Sars-Cov-2 Replication And Transcription Complexes Via Structural And Evolutionary Approaches, Amelie Ghirardo, Ben Shabatian, Avishai Aghelian, Kyle Tau, Eleonora Gianti

Undergraduate Research

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused around 700M cases and over 7M COVID-19-related deaths recorded worldwide (World Health Organization, March 2025). Aiming to effectively combat this and other disease-causing Coronaviruses (CoV), unprecedented research efforts led to the development of new vaccines and antiviral therapies. Due to emergence of variants of concern (VOCs) with increased transmissibility, immune evasion from vaccination, and potential to resist the available treatments, SARS-CoV-2 continues to represent a major threat to global health. Hence, there is a pressing need to discover new antivirals with broad-spectrum efficacy against multiple SARS-CoV-2 variants and related CoVs. This project …


Transformer Decoder-Enhanced Swin Unetr For Multi-Organ Semantic Segmentation On Openkbp: Improving Radiotherapy Planning Accuracy, Zainab Adnan Jwad, Israa Hadi Ali May 2025

Transformer Decoder-Enhanced Swin Unetr For Multi-Organ Semantic Segmentation On Openkbp: Improving Radiotherapy Planning Accuracy, Zainab Adnan Jwad, Israa Hadi Ali

Karbala International Journal of Modern Science

Accurate segmentation of organs-at-risk (OARs) in head and neck CT scans is crucial for radiotherapy planning. The CNN-based decoder limitation of Swin UNETR hinders its capacity to process meaningful information from multiple organ positions essential for accurate medical segmentation. The proposed Transformer Decoder-enhanced Swin UNETR model targets the OpenKBP dataset multi-organ segmentation through its dedicated design for this purpose. The model utilizes transformers along with cross-attention approaches in its decoder to improve segmentation mask outputs through analysis of extensive global information. The model gets additional feature representation power through the addition of squeeze-and-excitation (SE) blocks linked with spatial attention mechanisms …


Computational Approach: 3d-Qsar, Molecular Docking, Molecular Dynamics Simulation Investigations, Drug- Like-Ness, And Dft Score Evaluation Of A Potential Novel And Retrosynthesis Of Some Tr-H Derivatives As Streptococcus Pneumoniae Drug., Belaidi Mustapha, Tchouar Noureddine, Djelilate Mohammed, Saleh Bufarwa, Dalal K. Thbayh May 2025

Computational Approach: 3d-Qsar, Molecular Docking, Molecular Dynamics Simulation Investigations, Drug- Like-Ness, And Dft Score Evaluation Of A Potential Novel And Retrosynthesis Of Some Tr-H Derivatives As Streptococcus Pneumoniae Drug., Belaidi Mustapha, Tchouar Noureddine, Djelilate Mohammed, Saleh Bufarwa, Dalal K. Thbayh

Karbala International Journal of Modern Science

Streptococcus pneumoniae is the main source of hospital-acquired pneumonia and meningococcal pneumonia in children, adults, and the elderly, especially the immunocompromised. Recently, it has attracted the attention of many research studies around the world as a potential target for remediation. TR-H are considered SP antibacterial agents, as they can inhibit. To describe their mode of action and to identify new antibacterial drugs against Streptococcus pneumoniae exhibiting the TR-H scaffold, the present work included 3D-QSAR, in- silico pharmacokinetic evaluation and molecular simulation modelling of TR-H. Using an atom-based method for quantitative structure-activity relationship (QSAR) study, a comprehensive 3D-QSAR model …


Conformational Change In A Four-Tetrad Dna G-Quadruplex Upon Intercalation Of A Small-Molecule Ligand Pydh2, Kailey N. Martin, Gwendolyn Lam , '24, O. Reznichenko, K. E. Brunner, M. J. Zdilla, Sawyer E. Mccarthy, Liliya A. Yatsunyk May 2025

Conformational Change In A Four-Tetrad Dna G-Quadruplex Upon Intercalation Of A Small-Molecule Ligand Pydh2, Kailey N. Martin, Gwendolyn Lam , '24, O. Reznichenko, K. E. Brunner, M. J. Zdilla, Sawyer E. Mccarthy, Liliya A. Yatsunyk

Chemistry & Biochemistry Faculty Works

G-quadruplexes (G4s) are non-canonical DNA structures implicated in a number of biological processes. Small-molecule ligands can alter stability and folding of G4s, which can potentially be exploited for therapeutic purposes. In this work, we investigate the interaction of telomeric DNA fragment from Tetrahymena thermophila (TET25, 5′-G(TTGGGG)₄-3′) with a G4 ligand PyDH2 belonging to the bisquinolinium family. When alone, TET25 adopts a mixture of three conformations, with the most abundant being a four-tetrad hybrid G4. In the presence of PyDH2, surprisingly, TET25 folds into an antiparallel chair G4, with PyDH2 intercalated between G-tetrads 2 and 3, according to our crystal structure. …


Integrative Computational Modeling Of Distinct Binding Mechanisms For Broadly Neutralizing Antibodies Targeting Sars-Cov-2 Spike Omicron Variants: Balance Of Evolutionary And Dynamic Adaptability In Shaping Molecular Determinants Of Immune Escape, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker May 2025

Integrative Computational Modeling Of Distinct Binding Mechanisms For Broadly Neutralizing Antibodies Targeting Sars-Cov-2 Spike Omicron Variants: Balance Of Evolutionary And Dynamic Adaptability In Shaping Molecular Determinants Of Immune Escape, Mohammed Alshahrani, Vedant Parikh, Brandon Foley, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

In this study, we conducted a comprehensive analysis of the interactions between the receptor-binding domain (RBD) of the SARS-CoV-2 spike protein and four neutralizing antibodies—S309, S304, CYFN1006, and VIR-7229. Using integrative computational modeling that combined all-atom molecular dynamics (MD) simulations, mutational scanning, and MM-GBSA binding free energy calculations, we elucidated the structural, energetic, and dynamic determinants of antibody binding. Our findings reveal distinct dynamic binding mechanisms and evolutionary adaptation driving the broad neutralization effect of these antibodies. We show that S309 targets conserved residues near the ACE2 interface, leveraging synergistic van der Waals and electrostatic interactions, while S304 focuses on …


Protein Stability Retention Under Harsh Conditions, Kaylen Su May 2025

Protein Stability Retention Under Harsh Conditions, Kaylen Su

Student Theses and Dissertations

Plastic waste is a growing environmental concern due to its resistance to natural degradation, leading to long-term accumulation in landfills and oceans. One potential solution is enzymatic degradation, where specific enzymes break down plastic into smaller, biodegradable components. However, enzymes often lose their effectiveness under the extreme conditions plastics experience during manufacturing, such as high temperatures, mechanical stress, and dehydration. This study explores whether small molecules, known as ligands, can help stabilize enzymes and improve their ability to break down plastics.

Using molecular dynamics simulations, we tested four ligands—poly(ethylene glycol) (PEG), 6-hydroxyhexanoic acid (HHA), benzalkonium chloride (BC), and 6-aminohexanoic acid …


Utilization Of Flow Cytometry, Metabolomic Analyses And A Feline Infectious Peritonitis Case Study To Evaluate The Physiological Impact Of Polyprenyl Immunostimulant, Irene Lee, Amar Desai, Akshay Patil, Yan Xu, Kelley Pozza-Adams, Anthony J. Berdis May 2025

Utilization Of Flow Cytometry, Metabolomic Analyses And A Feline Infectious Peritonitis Case Study To Evaluate The Physiological Impact Of Polyprenyl Immunostimulant, Irene Lee, Amar Desai, Akshay Patil, Yan Xu, Kelley Pozza-Adams, Anthony J. Berdis

Chemistry Faculty Publications

Measles, hepatitis C, and COVID-19 are significant human diseases caused by RNA viruses. While vaccines exist to prevent infections, there are a small number of currently available therapeutic agents that can effectively treat these diseases after infection occurs. This study explores a new therapeutic strategy using a small molecule designated polyprenyl immunostimulant (PI) to increase innate immune responses and combat viral infections. Using a multi-disciplinary approach, this study quantifies the effects of PI in mice and THP-1 cells using flow cytometry to identify immune phenotypic markers and mass spectroscopy to monitor the metabolomic profiles of immune cells perturbed by PI …


Ph Dependent Structural Characterization Of Ich Ensembles Needed For Catalysis, Kevin C. Prososki May 2025

Ph Dependent Structural Characterization Of Ich Ensembles Needed For Catalysis, Kevin C. Prososki

Honors Program: Senior Projects (Public)

No abstract provided.


A Catalytic Pathway For The Formation Of Cyanobenzene In Nitrogen-Rich Environments And The Spectroscopy Of The Reactive Intermediates, Vincent J. Esposito, Silvia Alessandrini, David Dubois, Ryan Fortenberry May 2025

A Catalytic Pathway For The Formation Of Cyanobenzene In Nitrogen-Rich Environments And The Spectroscopy Of The Reactive Intermediates, Vincent J. Esposito, Silvia Alessandrini, David Dubois, Ryan Fortenberry

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

The catalytic reaction of isocyanobenzene (C6H5NC) with NCN− produces cyanobenzene (C6H5NC) through various highly stable reactive intermediate species. Nitrogen-rich environments such as Titan’s atmosphere serve as favorable locations to study reaction pathways involving nitrogenated species contributing to organic growth. Formation pathways of cyanobenzene have been characterized, but none with the contribution of anions or phenyl groups. In regions with a high abundance of nitrogen anions, such as Titan’s atmosphere, reactions with species such as NCN− may play a role in the formation of cyanobenzene. Highly accurate computational methods are used …


Sequence Conservation Of Suppressor Of Ikk Epsilon Phosphorylation Sites, Kaydence M. Isaacs May 2025

Sequence Conservation Of Suppressor Of Ikk Epsilon Phosphorylation Sites, Kaydence M. Isaacs

Undergraduate Honors Theses

Suppressor of IKK epsilon (SIKE) is a protein that is implicated in immune response signaling pathways. SIKE interaction networks suggest roles in cell motility and macromolecular complexes mediating kinase/phosphatase activity. In this project, we aim to better understand the function of SIKE by analyzing amino acid sequences across different species. In human SIKE, viral infection leads to phosphorylation of SIKE at defined serine residues. Comparing SIKE sequences, and specifically these phosphorylation sites, allows us to discover its ancestral connections to innate immune function. This has particular applications in bridging the evolutionary gap between fungi and metazoa SIKE sequences. Multiple sequence …


Complementary Design Of Optical And Photochemical Systems, Joshua Plank May 2025

Complementary Design Of Optical And Photochemical Systems, Joshua Plank

Chemistry Theses and Dissertations

The ability to manipulate chemical systems has been prized through history as the bridge between the macroscopic and microscopic worlds. As an example, the camera obscura has arguably existed since the earliest days of humanity; however, it was the discovery of early silver halide chemistry that lead to the ability to fix these images into the earliest photographs. In modern photolithography employed in electronics manufacturing, the primary resolution limits arise not from the chemistry of the molecules involved, but from the limits of the systems used to project light. Thus, as much as photochemistry advances, optical imaging and projection techniques …


Quantum Chemical Methods And Multiscale Modeling In Computer-Aided Drug Design, Hunter W. La Force May 2025

Quantum Chemical Methods And Multiscale Modeling In Computer-Aided Drug Design, Hunter W. La Force

Chemistry Theses and Dissertations

Computer-Aided Drug Design (CADD) leverages a diverse toolkit of computational methods to accelerate the discovery and development of novel therapeutics. Among these, quantum chemical calculations provide unparalleled accuracy in understanding molecular interactions, albeit at a higher computational cost. This accuracy is crucial for identifying and quantifying fundamental interactions that dictate drug efficacy and selectivity, as exemplified by our investigation of ruthenium polypyridyl complexes. These metal-based compounds are model systems for studying covalent coordination bonds between ruthenium and its ligands and noncovalent interactions with DNA and protein targets. Local Mode Vibrational Theory emerges as a powerful lens within this framework, enabling …


Asymmetric, Carboxy And Ester Functionalized Fluorophthalocyanines: Synthesis, Adsorption, And Reactivity, Sean J. Scally May 2025

Asymmetric, Carboxy And Ester Functionalized Fluorophthalocyanines: Synthesis, Adsorption, And Reactivity, Sean J. Scally

Seton Hall University Dissertations and Theses (ETDs)

Strong electron-deficient compounds, fluorinated metal phthalocyanines (FxPcM), exhibit enhanced photosensitizing properties, making them optimal candidates for photocatalytic studies. Perfluoroalkyl-substituted phthalocyanines are notably thermally robust materials that are chemically inert and resistant to electrophilic, nucleophilic, and radical, including reactive oxygen species (ROS) attacks. These properties can be attributed to their ‘Teflon-like’ inert organic shield that surrounds a reactive metal center, as well as their complete (x = 16, 40, 64), or almost complete (x = 48) lack of C-H bonds. Third-generation, functionalized, asymmetric phthalocyanines are of interest due to their ability to bind to oxidic supports via a carboxyl …


A Computational Method For Detecting Compound Promiscuity In Early-Stage Pharmaceutical Discovery, John Allen Ringer May 2025

A Computational Method For Detecting Compound Promiscuity In Early-Stage Pharmaceutical Discovery, John Allen Ringer

Computer Science ETDs

Modern drug discovery and chemical biology research relies heavily on analyzing bioassay data. One of the many challenges in bioassay data analysis is identifying false trails, i.e., chemical compounds which initially appear to have desirable activity but are found to be problematic upon further investigation. Badapple (the BioAssay-Data Associative Promiscuity Pattern Learning Engine) was created over ten years ago to help researchers identify promiscuous compounds and thus avoid a common source of these false trails. Through an effort involving software engineering, cheminformatics, and biomedical data science we have developed Badapple 2.0, which incorporates updated assay records and expanded data semantics. …


Trade-Off Between Limonene & Geraniol-Based Reprocessable And Non-Reprocessable Epoxy Thermosets: Role Of Aliphatic Diamines In Polymer Networks Design, Priyankkumar Kanubhai Patel May 2025

Trade-Off Between Limonene & Geraniol-Based Reprocessable And Non-Reprocessable Epoxy Thermosets: Role Of Aliphatic Diamines In Polymer Networks Design, Priyankkumar Kanubhai Patel

Electronic Theses & Dissertations

The growing demand for sustainable materials, driven by environmental concerns and the rapid depletion of fossil fuels, has garnered significant attention in the fabrication of bio-based epoxy thermosets as renewable alternatives to petroleum-derived thermosetting polymers. The present study focuses on the synthesis and characterization of epoxy prepolymer resins derived from limonene and geraniol via a two-step process, followed by the fabrication of thermally cross-linked flexible epoxy thermoset films using various traditional aliphatic diamine curing agents, namely 1,2-ethylenediamine (EDA), 1,4-butylenediamine (BDA), and 1,6-hexamethylenediamine (HDA). Additionally, the incorporation of cystamine, a disulfide-containing diamine, enabled the formation of a covalent adaptable network through …


Enhancing Chemical Synthesis For Sustainability And Process Monitoring Utilizing Group Ten Metal Catalysis, Amanda M. Perkins May 2025

Enhancing Chemical Synthesis For Sustainability And Process Monitoring Utilizing Group Ten Metal Catalysis, Amanda M. Perkins

Theses and Dissertations

This thesis explores two sustainable methodologies by modifying established catalytic processes using group ten metal complexes from nickel and palladium. Efforts were made to provide alternatives for processes that often do not follow the principles of green chemistry. In the first project, a nickel(II) N-heterocyclic carbene complex was used to perform catalytic hydrogenation of 2-acetylpyridine under mild conditions. The complex was synthesized and characterized with techniques including mass spectrometry and 1H-NMR. Following this, the reactions were carried out to optimize conditions and yield moderate conversions. For the second project, the Suzuki-Miyaura cross coupling of 7-chlorotryptophan occurred utilizing a palladium complex …