Chemistry Commons^™

Atomistic Details Of Peptide Reversed-Phase Liquid Chromatography From Molecular Dynamics Simulations, Pablo M Scrosati, Lars Konermann

Chemistry Publications

Peptide separations by reversed-phase liquid chromatography (RPLC) are an integral part of bottom-up proteomics. These separations typically employ C18 columns with water/acetonitrile gradient elution in the presence of formic acid. Despite the widespread use of such workflows, the exact nature of peptide interactions with the stationary and mobile phases are poorly understood. Here we employ microsecond molecular dynamics (MD) simulations to uncover details of peptide RPLC. We examined two tryptic peptides, a hydrophobic and a hydrophilic species, in a slit pore lined with C18 chains that were grafted onto SiO₂ support. Our simulations explored peptide trapping, followed by desorption …

Ultra-Fast Bioorthogonal Spin-Labeling And Distance Measurements In Mammalian Cells Using Small, Genetically Encoded Tetrazine Amino Acids, Subhashis Jana, Eric G. B. Evans, Hyo Sang Jang, Shuyang Zhang, Hui Zhang, Andrzej Rajca, Sharona E. Gordon, William N. Zagotta, Stefan Stoll, Ryan A. Mehl

Department of Chemistry: Faculty Publications

Studying protein structures and dynamics directly in the cellular environments in which they function is essential to fully understand the molecular mechanisms underlying cellular processes. Site-directed spin-labeling (SDSL)—in combination with double electron–electron resonance (DEER) spectroscopy—has emerged as a powerful technique for determining both the structural states and the conformational equilibria of biomacromolecules. In-cell DEER spectroscopy on proteins in mammalian cells has thus far not been possible due to the notable challenges of spin-labeling in live cells. In-cell SDSL requires exquisite biorthogonality, high labeling reaction rates and low background signal from unreacted residual spin label. While the bioorthogonal reaction must be …

Small Molecule Egfr Inhibitors As Anti-Cancer Agents: Discovery, Mechanisms Of Action, And Opportunities, Tanzida Zubair, Debasish Bandyopadhyay

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Epidermal growth factor receptors (EGFRs) are a class of receptor tyrosine kinase that are also called ErbB1 and HER1. EGFR tyrosine kinase activity inhibition is considered a promising therapeutic strategy for the treatment of cancer. Many small-molecule inhibitors of EGFR tyrosine kinase (EGFR-TK), from medicinally privileged molecules to commercial drugs, have been overviewed. Particular attention has been paid to the structure of the molecule and its mechanism of action if reported. Subsequent classification of the molecules under discussion has been carried out. Both natural and synthetic and reversible and irreversible EGFR-tyrosine kinase inhibitors have been discussed. Various types of cancers …

Polyethersulfone Thin-Film Nanocomposite Membrane Embedded With Amine-Functionalized Graphene Oxide For Desalination Applications, Ahmed Bahaeldin

Theses and Dissertations

Thin-film nanocomposite (TFN) desalination membranes were prepared based on a polyethersulfone (PES) support, where the polyamide (PA) layer was embedded with amine-functionalized graphene oxide (GO). The effect of adding various concentrations of functionalized and un-functionalized GO on the desalination performance, hydrophilicity, and morphology of the membranes was additionally assessed throughout this work. Scanning electron microscopy (SEM) measurements were used to assess the morphology of the membranes in combination with Brunauer-Emmett-Teller (BET) analysis. Contact angle measurements were used to gauge the hydrophilicity of the synthesized membranes. The membrane with the best desalination performance contained 1x10^-3 wt/vol% of functionalized GO in …

Waste-Derived Hybrid Nanocomposite For The Simultaneous Removal Of Antibiotics And Dyes From Water Bodies, Abdelkader Ahmed

Theses and Dissertations

A novel eco-friendly approach was used to synthesize a hydroxyapatite-carbon nanocomposite (HAP-C) by utilizing the industrial waste of cement kiln dust (CKD) as a source of calcium for the synthesis. Citric acid was first used to chelate the calcium from CKD, then the chelate was converted into a mixture of calcium carbonate and carbon by calcination at 450°C for 1 h. The mixture was used as a precursor for the synthesis of HAP-C by reacting it with ortho-phosphoric acid via a precipitation method. HAP-C was then calcined at different temperatures of 400, 500, and 700°C under inert atmosphere, with a …

Carbon Dioxide Capture Potential Of Chitosan-Nanocrystalline Cellulose Aerogel Composite Materials: Synthesis, Functionalization, And Characterization, Victor Oghenekohwo

Theses and Dissertations

The carbon dioxide capture technology has been established as an invaluable player in the current global efforts to allay the warming of the planet and climate change. In this connection, the study centers on the valorization of waste organic materials for the application described herein. The sorbents, sourced from a combination of by-products of food processing and agricultural residue waste products, viz. seafood waste and sugarcane bagasse, showed prospects for selective carbon dioxide capture, adsorbing up to 5.78 mg/g of the gas at 273 K and 2.82 mg/g at 298 K, as observed on the Micromeritic ASAP 2020 surface area …

Adsorption Of Antibiotics In Wastewater By Stevia Rebaudiana Zinc Oxide Nanoparticles, Hania Guirguis

Theses and Dissertations

Green zinc oxide nanoparticles (ZnO NPs), synthesized using Stevia rebaudiana extract, are investigated as novel adsorbents for the removal of the antibiotics ciprofloxacin (CIP) and tetracycline (TET) from water. The green ZnO NPs were synthesized using a novel, rapid and ecofriendly technique that utilized a natural source with high sugar content as a reducing agent and a less energy intensive approach that did not require annealing or calcination at high temperatures. The particles are mesoporous, with a hexagonal wurtzite structure, a BET surface area of 15.28 m2/g and a size range of 37.36-71.33 nm. At pH 5, the green ZnO …

Geothermal Energy And Its Impacts On The Environment, Aditi Gorthy, Nathan Tran, Laureen Pierre-Louis

Mako: NSU Undergraduate Student Journal

From the multitude of energy sources that we have developed throughout the eons, renewable energy or “clean energy” has been on the rise to combat global warming and climate change which burning nonrenewable sources of energy have contributed to. Before geothermal energy is used as part of the mainstream energy sources some aspects must be analyzed and resolved. Unfortunately, geothermal power plants still release pollutants, such as carbon dioxide and sulfur dioxide, into the environment and cause general environmental disruptions due to drilling and changes in land formations. Recent and future studies have been and should be conducted to find …

Nanoscale Hafnium Metal-Organic Frameworks Enhance Radiotherapeutic Effects By Upregulation Of Type I Interferon And Tlr7 Expression, Eunseo Choi, Madeleine R. Landry, Nathan Pennock, Katherine Weinfurter, Multiple Additional Authors

Chemistry Faculty Publications and Presentations

Recent preclinical and clinical studies have highlighted the improved outcomes of combination radiotherapy and immunotherapy. Concurrently, the development of high-Z metallic nanoparticles as radiation dose enhancers has been explored to widen the therapeutic window of radiotherapy and potentially enhance immune activation. In this study, we evaluate folate-modified hafnium-based metal-organic frameworks (HfMOF-PEG-FA) in combination with imiquimod, a TLR7 agonist, as a well-defined interferon regulatory factor (IRF) stimulator for local antitumor immunotherapy. The enhancement of radiation dose deposition by HfMOF-PEG-FA and subsequent generation of reactive oxygen species (ROS) deregulates cell proliferation and increases apoptosis. HfMOF-PEG-FA loaded with imiquimod (HfMOF-PEG-FA@IMQ) increases DNA double-strand …

Research Progress In Cucurbit[N]Uril-Based Metal Nanomaterials For Electrocatalytic Applications, Zong-Nan Wei, Min-Na Cao, Rong Cao

Journal of Electrochemistry

Metal nanomaterials have exhibited excellent performance in electrocatalytic applications, but they still face the problems of poor stability and limited regulation strategies. It is an efficient strategy for greatly enhanced catalytic activity and stability by introducing a second component. In this review, we provide the sketch for the combination of metal nanomaterials and cucurbit[n]urils (CB[n]s) in electrocatalytic applications. CB[n]s are a series of macrocycles with rigid structure, high stability, and function groups for coordinating with metal sites, which make them promising to stabilize and modulate the metal nanomaterials for ideal performance. The discussion classifies the roles of CB[n]s, involving CB[n]s …

Preface To Special Issue: Electrocatalysis And Electrosynthesis, Fang-Yi Cheng, Shuang-Yin Wang, Tian-Hua Zhou

Journal of Electrochemistry

No abstract provided.

Recent Advances In Exploring Highly Active & Durable Pgm-Free Oxygen Reduction Catalysts, Yuan Li, Miao-Ying Chen, Bang-An Lu, Jia-Nan Zhang

Journal of Electrochemistry

In order to reduce the considerable usage of expensive but scarce platinum at the cathode in proton exchange membrane fuel cells (PEMFCs), it is necessary to pursue alternatives to platinum. The most promising platinum group metal (PGM)-free catalysts for oxygen reduction reaction (ORR) are atomically dispersed, and nitrogen-coordinated metal site catalysts denoted as M-N-C (M = Fe, Co, or Mn, etc.). Over the last few decades, there have been great advances in these catalysts with high ORR activity and promising initial fuel cell performance approaching traditional Pt/C catalysts. However, the stability of these highly active Fe-N-C catalysts under practical fuel …

Electrochemical Oxidation Of Ethylene On Palladium Electrode, Wei-Xing Wu, Ying Wang

Journal of Electrochemistry

The electrochemical oxidation of C₂H₄ is attracting increasing attention due to its vast potential market. The current electrochemical methods rely on the use of redox mediators, which may produce corrosive intermediates, while direct oxidation is still limited by its low activity and selectivity. Herein, we conducted electrochemical studies to obtain mechanistic insights into the benchmark Pd catalyst. The generated Pd(II) could be the active site for C₂H₄ oxidation. By designing the pulse sequence, we found the ratio of strongly and weakly adsorbed C₂H₄ on Pd to be 0.3:1. The result we …

Supperlattice-Like Structure: Ordered Mass Transfer Endowing High Quality Output Of Fuel Cell, Jian Wang, Wen-Hui Xuan, Qian He, Jing-Xia Jiang, Yuan-Yuan Zhou, Yao Nie, Qiang Liao, Min-Hua Shao, Wei Ding, Zi-Dong Wei

Journal of Electrochemistry

The current or voltage fluctuation in fuel cell operation is harmful to the fuel cell system and power application equipment. Here, we report a technique to eliminate such a fluctuation by the aid of new type of catalysts, superlattice-like mesoporous PtCo catalysts. The current fluctuation in fuel cells catalyzed by two invented catalysts are fixed at as low as 25 mA·cm⁻² with a power of 0.75 W·cm⁻² or 120 mA·cm⁻² with a power of 1.01 W·cm⁻², and no noticeable current decay was detected over 100 h. By contrast, a …

Magnetic Interactions In Open-Shell Conjugated Polymers, Michael Steelman

Dissertations

Most materials are closed shell in which every electron participates in a bond, resulting in unremarkable magnetometry signatures and functionalities. While rare, modern technologies rely on magnetic materials in which unpaired electrons are localized to inorganic atomic centers. In recent decades, a collection of organic open-shell π-conjugated molecules have shown magnetic ordering, albeit at exceedingly low temperatures; a result of weak noncovalent intermolecular interactions limiting long range electronic exchange. Thus, practically applicable sp orbital magnetism that persists at or above room temperature remains a grand challenge for chemistry and physics. Despite the wide variety of chemical structures afforded by organic …

In-Vial Detection Of Protein Denaturation Using Intrinsic Fluorescence Anisotropy, Krishnakumar Chullipalliyalil, Khaled Elkassas, Michael Mcauliffe, Sonja Vucen, Abina Crean

Cappa Publications

The conventional quality control techniques for identifying the denaturation of biopharmaceuticals includes sodium dodecyl sulfate-polyacrylamide gel electrophoresis for identifying fragmentation, ion exchange chromatography and isoelectric focusing for identifying deamidation, reverse-phase high-performance liquid chromatography (HPLC) for identifying oxidation, and size-exclusion HPLC for identifying aggregation. These stability assessments require essential processes that are destructive to the product tested. All these techniques are lab based and require sample removal from a sealed storage vial, which can breach the sterility. In this work, we investigate the heat- and surfactant-induced denaturation of an in-vial-stored model protein, bovine serum albumin (BSA), by analyzing its intrinsic fluorescence …

Lysine Crosslinked Polyacrylamide─A Novel Green Polymer Gel For Preferential Flow Control, Tao Song, Baojun Bai, Yugandhara Eriyagama, Thomas P. Schuman

Geosciences and Geological and Petroleum Engineering Faculty Research & Creative Works

Acrylamide-based polymer gels have been applied to control the preferential flow in the subsurface for decades. However, some commonly used crosslinkers, such as Cr (III) and phenol-formaldehyde, are highly toxic and are being phased out because of stringent environmental regulations. This work uses l-lysine as the green crosslinker to produce acrylamide-based polymer gels. This article systematically studied the effect of lysine and polymer concentration, salinity, pH, and temperature on gelation behavior and thermal stability. Besides, the gelation mechanism and crosslinking density were elucidated in this work. A high-permeability sandstone core was used to test the plugging efficiency of this novel …

Silver Nanoparticle Surface Chemistry Determines Interactions With Human Serum Albumin And Cytotoxic Responses In Human Liver Cells, Kira M. Fahy, Madeline K. Eiken, Karl V. Baumgartner, Kaitlyn Q. Leung, Sarah E. Anderson, Erik Berggren, Evangelia Bouzos, Lauren R. Schmitt, Prashanth Asuri, Korin E. Wheeler

Chemistry and Biochemistry

Engineered nanomaterials (ENMs) are synthesized with a diversity of surface chemistries that mediate biochemical interactions and physiological response to the particles. In this work, silver engineered nanomaterials (AgENMs) are used to evaluate the role of surface charge in protein interactions and cellular cytotoxicity. The most abundant protein in blood, human serum albumin (HSA), was interacted with 40 nm AgENMs with a range of surface-charged coatings: positively charged branched polyethyleneimine (bPEI), negatively charged citrate (CIT), and circumneutral poly(ethylene glycol) (PEG). HSA adsorption to AgENMs was monitored by UV–vis spectroscopy and dynamic light scattering, while changes to the protein structure were evaluated …

Photophysical Characterization Of Isoguanine In A Prebiotic-Like Environment, Naishka E. Caldero-Rodríguez, Carlos E. Crespo-Hernández

Faculty Scholarship

It is intriguing how a mixture of organic molecules survived the prebiotic UV fluxes and evolved into the actual genetic building blocks. Scientists are trying to shed light on this issue by synthesizing nucleic acid monomers and their analogues under prebiotic Era-like conditions and by exploring their excited state dynamics. To further add to this important body of knowledge, this study discloses new insights into the photophysical properties of protonated isoguanine, an isomorph of guanine, using steady-state and femtosecond broadband transient absorption spectroscopies, and quantum mechanical calculations. Protonated isoguanine decays in ultrafast time scales following 292 nm excitation, consistently with …

Serendipitous Synthesis Of Cross-Conjugated Dienes By Cascade Deconstructive Esterification Of Thiomorpholinone-Tethered Alkenoic Acids, Abdikani Omar Farah, Jorge Garcia, Claire Borg, Timothy K. Beng

Student Published Works

Functionalized 1,3-dienes are ubiquitous structural motifs in biologically pertinent molecules. They are frequently employed as precursors for a broad range of chemical transformations, including Diels-Alder reactions. The stereoselective construction of highly decorated 1,3-dienes therefore represents an important research objective. Medicinal chemists are becoming increasingly interested in synthetic methodologies that not only achieve expedient construction and peripheral editing of heterocycles, but also seek to modify their core framework in order to achieve skeletal remodeling. In a succinct manifestation of this 'scaffold hopping' concept, we herein describe a cascade reaction, which converts thiomorpholinone-tethered alkenoic acids to 1,1-disubstituted amino-1,3-dienes. This domino process involves …

Essential Oils Composition And Biological Activity Of Chamaecyparis Obtusa, Chrysopogon Nigritanus And Lavandula Coronopifolia Grown Wild In Sudan, Loai M H Eltayeb, Sakina Yagi, Hanan M M Mohamed, Gokhan Zengin, Mohammad Ali Shariati, Maksim Rebezov, Abdullah Ibrahim Uba, Jose Manuel Lorenzo

College of Science & Mathematics Departmental Research

Generally, there are scant data about the constituents and eventually the biological activity of essential oils (EOs) from aromatic plants that grow naturally in Sudan. The present study aimed to determine the chemical composition, and antioxidant and enzyme inhibitory activities of EO extracted from the fruit of Chamaecyparis obtusa (Siebold and Zucc.) Endl. (family Cupressaceae), root of Chrysopogon nigritanus (Benth.) Veldkampis (family Poaceae) and aerial part of Lavandula coronopifolia Poir (family Lamiaceae). The fruit of C. obtusa contained only monoterpenes, mainly hydrogenated ones, with α-pinene (69.07%) as the major component. Oxygenated sesquiterpenes comprised the highest content of the C. nigritanus …

Biological Anolyte Regeneration System For Redox Flow Batteries, Olja Simoska, Zayn Rhodes, Emily Carroll, Katia N. Petrosky, Shelley D. Minteer

Chemistry Faculty Research & Creative Works

Redox flow battery (RFB) electrolyte degradation is a common failure mechanism in RFBs. We report an RFB using genetically engineered, phenazine-producing Escherichia coli to serve as an anolyte regeneration system capable of repairing the degraded/decomposed redox-active phenazines. This work represents a new strategy for improving the stability of RFB systems because, under the influence of genetically engineered microbes, the anolyte species does not display degradation after battery cycling.

Gas-Phase Formation And Spectroscopic Characterization Of The Disubstituted Cyclopropenylidenes C-C3(C2h)2, C-C3(Cn)2, And C-C3(C2h)(Cn), Athena R. Flint, Alexandria G. Watrous, Brent R. Westbrook, Dev J. Patel, Ryan C. Fortenberry

Faculty and Student Publications

Aims. The detection of c-C3HC2H and possible future detection of c-C3HCN provide new molecules for reaction chemistry in the dense ISM where R-C2 and R-CN species are prevalent. Determination of chemically viable c-C3HC2H and c-C3HCN derivatives and their prominent spectral features can accelerate potential astrophysical detection for this chemical family. This work will characterize three such derivatives: c-C3(C2H)2, c-C3(CN)2, and c-C3(C2H)(CN).

Methods. Interstellar reaction pathways of small carbonaceous species are well-replicated through quantum chemical means. Highly-accurate cc-pVX Z-F12/CCSD(T)-F12 (X =D,T) calculations generate the energetics of chemical formation pathways as well as the basis for quartic force field and …

Data Set For "Atmospheric Aging Of Combustion-Derived Particles: Impact On Stable Free Radical Concentration And Its Ability To Produce Reactive Oxygen Species In Aqueous Media", Brian Majestic, Heather L. Runberg

Chemistry and Biochemistry: Data Sets

Environmentally persistent free radicals (EPFR) are an emerging pollutant found in soot particles. Understanding how these change as they move through the atmosphere is important to human health. Here, soot was generated in the laboratory and exposed to simulated sunlight. The concentrations and characteristics of EPFR in the soot was recorded. Additionally, formation of hydroxyl radical from the photoactivated soot was measured.

The Effects Of Salinity And Acetaminophen On The Aquatic Snail Physa Acuta, Michelle Sackey-Ansah, Megan Mackey, Daniel Elias, Jason Doll, Alyssa Brookhart

Journal of the South Carolina Academy of Science

Pharmaceuticals are increasingly detected in water bodies, and their presence can negatively impact aquatic organisms. This effect can be amplified when combined with increasing salinity in freshwater ecosystems. Acetaminophen is a widely used analgesic that is commonly found in river, streams, and waters where it is discharged directly. Therefore, organisms present in these locations (e.g., insects, snails, amphibians, and fish) are likely to be affected by acetaminophen. In this study, we determined the effects of elevated salinity (0.68 g/L), acetaminophen (500 µg/L) and combined elevated salinity (0.68 g/L) and acetaminophen (500 µg/L), on the growth, reproduction, and movement of the …

Bitumen Aging—Laboratory Simulation Methods Used In Practice And Selected Directions Of Research On New Methods, Paweł Czajkowski, Andrzej Przyjazny, Grzegorz Boczkaj

Natural Sciences Publications

Changes in the properties of bitumen binders that occur as a result of aging have a huge impact on the durability of products produced from them. In particular, asphalt pavements, which constitute the most common use of petroleum bitumen, are susceptible to damage resulting from the increasing stiffness of the bitumen during its life cycle. Increased stiffness of asphalt pavements reduces the pavement resistance to low-temperature cracks and fatigue cracks, ultimately leading to the loss of their functional properties and the need for road repair. The rate of changes in bitumen properties is influenced by many factors, the most important …

The Water, Ji Kim

Open Educational Resources

Water is everywhere, thus, we tend to take it for granted. However, access to clean water has been inequitable; climate change is threatening the sea water level, causing the acidification of ocean water. In this project, we will investigate the environmental and social issues related to clean water and its impacts on our life by reading articles, watching videos, and exploring activities.

Development Of Battery Materials To Function As Corrosion Protection On Car Body Plates, Tubagus Noor Rohmannudin, Sulistijono Sulistijono, Noval Adrinanda, Faridz Wira Dharma, Samuel Areliano

Journal of Materials Exploration and Findings

Most car bodies made for mass production are made from steel or aluminum. Both are strong metals, but steel is cheaper than aluminum and is more commonly used in lower-end cars for a broader consumer range. The weakness of steel compared to aluminum is that it is susceptible to corrosion under certain conditions, and thus it may deteriorate over time without proper care. To prevent corrosion, modern cars are coated with paint to prevent direct contact with the environment. As a second line of protection, a car battery can be connected to the body to create an impressed current cathodic …

Potential Of Biduri Fiber (Calotropis Gigantea) As Material For Oil Spill Absorbent, Anne Sukmawati, Wulan Septiani

Journal of Materials Exploration and Findings

Biduri fiber (Calotropis gigantea) is a natural hollow fiber with hydrophobic and oleophilic properties potentially used as oil spilled sorbent from seawater. This study aims to determine the absorption capacity and efficiency of the Biduri fiber and membrane to fuel oil. Measurement of oil absorption to seawater was carried out at various fiber weights (0.5-1.5 g), fiber composition (50-95%), contact time (10-90 minutes), temperature (30 and 50°C), and compared with commercial products. The results showed that the fiber weight variation of 0.5-1.5 g has an average absorption efficiency of 96.67%, and the highest absorption was obtained in a weight of …

Dinitrogen Emissions Dominate Nitrogen Gas Emissions From Soils With Low Oxygen Availability In A Moist Tropical Forest, Maya Almaraz, Peter M. Groffman, Whendee L. Silver, Steven J. Hall, Yang Lin, Christine S. O'Connell, Stephen Porder

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Lowland tropical forest soils are relatively N rich and are the largest global source of N₂O (a powerful greenhouse gas) to the atmosphere. Despite the importance of tropical N cycling, there have been few direct measurements of N₂ (an inert gas that can serve as an alternate fate for N₂O) in tropical soils, limiting our ability to characterize N budgets, manage soils to reduce N₂O production, or predict the future role that N limitation to primary productivity will play in buffering against climate change. We collected soils from across macro- and micro-topographic gradients …