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Quantitative Nmr-Based Biomedical Metabolomics: Current Status And Applications, Alexandra A. Crook, Robert Powers 2020 University of Nebraska-Lincoln

Quantitative Nmr-Based Biomedical Metabolomics: Current Status And Applications, Alexandra A. Crook, Robert Powers

Faculty Publications -- Chemistry Department

Nuclear Magnetic Resonance (NMR) spectroscopy is a quantitative analytical tool commonly utilized for metabolomics analysis. Quantitative NMR (qNMR) is a field of NMR spectroscopy dedicated to the measurement of analytes through signal intensity and its linear relationship with analyte concentration. Metabolomics-based NMR exploits this quantitative relationship to identify and measure biomarkers within complex biological samples such as serum, plasma, and urine. In this review of quantitative NMR-based metabolomics, the advancements and limitations of current techniques for metabolite quantification will be evaluated as well as the applications of qNMR in biomedical metabolomics. While qNMR is limited by sensitivity and dynamic range ...


Polarization-Independent Metasurface Lens Based On Binary Phase Fresnel Zone Plate, Jonathan Baine, Jing Tang, Xing Li 2020 University of Nebraska - Lincoln

Polarization-Independent Metasurface Lens Based On Binary Phase Fresnel Zone Plate, Jonathan Baine, Jing Tang, Xing Li

Faculty Publications -- Chemistry Department

Based on the binary phase Fresnel zone plate (FZP), a polarization-independent metasurface lens that is able to focus incident light with any polarization state, including circular, linear, and elliptical polarizations, has been proposed and investigated. We demonstrate that the metasurface lens consisting of metal subwavelength slits can operate in a wide bandwidth in the visible range, and has a higher focusing efficiency than that of an amplitude FZP lens without phase modulation. A multi-focus FZP metasurface lens has also been designed and investigated. The proposed lens can provide potential applications in integrated nanophotonic devices without polarization limitations.


Constructing Stable And Potentially High-Performance Hybrid Organic-Inorganic Perovskites With “Unstable” Cations, Qing Yang, Menghao Wu, Xiao Cheng Zeng 2020 Huazhong University of Science and Technology, Wuhan

Constructing Stable And Potentially High-Performance Hybrid Organic-Inorganic Perovskites With “Unstable” Cations, Qing Yang, Menghao Wu, Xiao Cheng Zeng

Faculty Publications -- Chemistry Department

A new family of functional hybrid organic-inorganic perovskites (HOIPs) is theoretically designed based on the following chemical+ insights: when a proton is adhered to molecules like water or ethanol, the newly formed larger-sized cations (e.g., H5O2 ,++ C2H5OH2 , and CH3SH ) entail low electron affinities mimicking superalkalis; they are conjugated acids of weak bases that cannot survive in solution, while their chemistry behavior in the HOIP frameworks, however, may be markedly different due to greatly enhanced cohesive energies of the proton, which facilitate the formation of new HOIPs. First-principles computations show that the putative formation reactions for these newly designed HOIPs ...


A Luminescence-Based System For Identification Of Genetically Encodable Inhibitors Of Protein Aggregation, Travis J. Nelson, Shuo Liang, Cliff I. Stains 2020 University of Nebraska - Lincoln

A Luminescence-Based System For Identification Of Genetically Encodable Inhibitors Of Protein Aggregation, Travis J. Nelson, Shuo Liang, Cliff I. Stains

Faculty Publications -- Chemistry Department

Molecules that disrupt protein aggregation represent potential tool compounds for the investigation of numerous human disease states. However, the identification of small molecules capable of disrupting protein aggregation has proven challenging. Larger biomolecules such as antibodies and proteins are promising alternatives due to their increased size. Despite the promise of protein-based inhibitors, generalizable assays are needed to more readily identify proteins capable of inhibiting aggregation. Herein, we utilize our previously reported self- assembling NanoLuc luciferase fragments to engineer a platform in which both detection reagents are expressed from the same plasmid, enabling facile co-transformation with a genetically encodable inhibitor. This ...


Domain Wall Conduction In Calcium-Modified Lead Titanate For Polarization Tunable Photovoltaic Devices, Chong-Xin Qian, Hong-Jian Hong-Jian, Qiang Zhang, Jiawei He, Zi-Xuan Chen, Ming-Zi Wang, Xiao Cheng Zeng 2020 Northwest University, Xi’an

Domain Wall Conduction In Calcium-Modified Lead Titanate For Polarization Tunable Photovoltaic Devices, Chong-Xin Qian, Hong-Jian Hong-Jian, Qiang Zhang, Jiawei He, Zi-Xuan Chen, Ming-Zi Wang, Xiao Cheng Zeng

Faculty Publications -- Chemistry Department

Ferroelectric domain wall (DW) conduction, confirmed in recent experiments, has attracted intense attention due to its promising applications in optoelec- tronic devices. Herein, we provide theoretical evidence of electric conduction in Pb0.8Ca0.2TiO3 (PCT) DWs. The separation of charge accumulation in DWs, corresponding to the electronic conduction-band minimum (CBM) and valence-band maximum (VBM), weakens the tendency for the electron-hole recombination, thereby providing more efficient channels for charge transfer. We fabricate PCT-based functional photovoltaic devices with polarization tunable charge transfer to exploit the combined conduction and ferroelectric properties of the DW. The photovoltaic performance of the devices can be regu- ...


Antifungal Defense Molecules From Bacterial Symbionts Of North American Trachymyrmex Ants, Georgia Scherer 2020 Claremont Colleges

Antifungal Defense Molecules From Bacterial Symbionts Of North American Trachymyrmex Ants, Georgia Scherer

CMC Senior Theses

Defensive symbioses, in which microbes provide molecular defenses for an animal host, hold great potential as untapped sources of therapeutically useful antibiotics. Fungus-growing ants use antifungal defenses from bacterial symbionts to suppress pathogenic fungi in their nests. Preliminary chemical investigations of symbiotic bacteria from this large family of ants have uncovered novel antifungal molecules with therapeutic potential, such as dentigerumycin and selvamicin.

In this study, the bacterial symbionts of North American Trachymyrmex fungus-growing ants are investigated for antifungal molecules. Plate-based bioassays using ecologically-relevant fungal pathogens confirmed that these bacteria have antifungal activity. In order to purify and identify the antifungal ...


Modeling Electrochemical Systems With Weakly Imposed Dirichlet Boundary Conditions, Sungu Kim, Robbyn Anand, Baskar Ganapathysubramanian 2020 Iowa State University

Modeling Electrochemical Systems With Weakly Imposed Dirichlet Boundary Conditions, Sungu Kim, Robbyn Anand, Baskar Ganapathysubramanian

Mechanical Engineering Publications

Finite element modeling of charged species transport has enabled analysis, design and optimization of a diverse array of electrochemical and electrokinetic devices. These systems are represented by the Poisson-Nernst-Plank equations coupled with the Navier-Stokes equation, with a key quantity of interest being the current at the system boundaries. Accurately computing the current flux is challenging due to the small critical dimension of the boundary layers (small Debye layer) that require fine mesh resolution at the boundaries. We resolve this challenge by using the Dirichlet-to-Neumann transformation to weakly impose the Dirichlet conditions for the Poisson-Nernst-Plank equations. The results obtained with weakly ...


A Comparative Study Of Drug Affinities Determined By Thermofluor And Kinetic Analysis, Oruba Shatnawi 2020 Montclair State University

A Comparative Study Of Drug Affinities Determined By Thermofluor And Kinetic Analysis, Oruba Shatnawi

Theses, Dissertations and Culminating Projects

Determining the binding affinity and potency in vitro is one of the significant steps that can give a clue for a new candidate drug during the drug discovery process. Thermofluor is a method used in measuring binding affinity (Kd) of protein-ligands interaction through determining the change in thermal denaturation temperature of protein using real time PCR (RT-PCR). Kinetic analysis assay is used to screen a library of compounds to calculate their potencies (IC50) and inhibition constants (Ki) and it can be performed by spectrophotometer technique. In this study, we used bovine carbonic anhydrase II (BCA II) enzyme, and four of ...


A Theoretical Study An Influence Of Oxygen Group Elements To Rotational Barrier Of 2-(2'-Pyridyl)-1,3,4-Oxa(Thia, Selena And Tellura) Diazoles, Alisher Eshimbetov, Khamza Toshov, Inderpreet Kaur, Alisher Khaitboev 2019 National University of Uzbekistan; Central Scientific Instruments Organization (Chandigarh, India)

A Theoretical Study An Influence Of Oxygen Group Elements To Rotational Barrier Of 2-(2'-Pyridyl)-1,3,4-Oxa(Thia, Selena And Tellura) Diazoles, Alisher Eshimbetov, Khamza Toshov, Inderpreet Kaur, Alisher Khaitboev

Bulletin of National University of Uzbekistan: Mathematics and Natural Sciences

Surveying of the references shows that selenium and tellurium containing compounds will be one of the most promising heterocycles in the future. Therefore, the influence of oxygen group elements -- O, S, Se and Te to rotational barrier heights of 2-(2'-pyridyl)-1,3,4-oxa (thia, selena and tellura) diazoles were investigated by DFT/def2-TZVP method and also by DFT/6-311G(d) method only for O, S and Se series. And also, their thermodynamic parameters (ΔH,ΔG) were calculated in gas phase. Furthermore, some model compounds with conjugated C=C-C=C, N=C-C=C and N=C-C=N fragments with ...


Evaluation Of Tumor Necrosis Factor Alpha In Sleep-Deprived Menopausal- Induced Rats And The Impact On Bone Health, Nicole Ellsworth, Dwight Curry III, CJ DeLeon, Frank Frisch 2019 Chapman University

Evaluation Of Tumor Necrosis Factor Alpha In Sleep-Deprived Menopausal- Induced Rats And The Impact On Bone Health, Nicole Ellsworth, Dwight Curry Iii, Cj Deleon, Frank Frisch

Student Scholar Symposium Abstracts and Posters

Post-menopausal osteoporosis as a consequence of estrogen depletion is a growing concern for women in the United States. As more women take on executive positions and experience sleep deprivation, there is the potential for up regulation of pro-inflammatory cytokines, such as tumor necrosis factor alpha. It follows that the homeostatic imbalance of osteoclastic and osteoblastic activity leads to a greater risk of disease. Bisphosphonates generally, and Zolendronate specifically works by decreasing the number of osteoclasts. This current study investigated the impact of Zolendronate on the concentrations of tumor necrosis factor alpha-type (TNFɑ) in 32 ovariectomized Wistar rats. Throughout a five ...


Characterization Of The Dimerization Domains On The Mannose-6-Phosphate/Insulin-Like Growth Factor Ii Receptor, Tyler Degener 2019 University of Nebraska at Omaha

Characterization Of The Dimerization Domains On The Mannose-6-Phosphate/Insulin-Like Growth Factor Ii Receptor, Tyler Degener

Theses/Capstones/Creative Projects

The mannose-6-phosphate/insulin-like growth factor II (M6P/IGF2) receptor is a transmembrane protein known to sequester growth factors from the extracellular matrix. This behavior suggests a mechanism of tumor suppression. Structurally, the receptor’s extracellular region is segmented into 15 homologous repeats, which are divided further into 5 triplet domains, labelled 1-3, 4-6, 7-9, 10-12, and 13-15. What is notable about the triplets is their propensity to form dimers with triplets on a second M6P/IGF2 receptor. In fact, previous studies indicate that this protein functions optimally when dimerized. Thus, the purpose of this experiment is to characterize these domain ...


Saponin Penetration And Interactions With Membranes, Sarai Guerrero 2019 The University of Western Ontario

Saponin Penetration And Interactions With Membranes, Sarai Guerrero

Electronic Thesis and Dissertation Repository

The saponin QS21 has been used and studied for years as an adjuvant agent to improve vaccines for both humans and animals. However, how the saponin interacts with the membrane and itself remains poorly understood. We studied the QS21-A majority isomer using all-atom classical molecular dynamics simulations in model bilayers composed of cholesterol and either DOPC or DPPC. As this is one of the few computational studies on QS21-A, we had very few resources to compare our results to. Nevertheless, we were able to gain insight into possible configurations that QS21-A takes after penetration, the effect of the bilayer on ...


Amphiphilic Block Copolymer Micelles In Selective Solvents: The Effect Of Solvent Selectivity On Micelle Formation, Labeesh Kumar, Andriy Horechyy, Eva Bittrich, Bhanu Nandan, Petra Uhlmann, Andreas Fery 2019 Leibniz-Institut für Polymerforschung Dresden e. V

Amphiphilic Block Copolymer Micelles In Selective Solvents: The Effect Of Solvent Selectivity On Micelle Formation, Labeesh Kumar, Andriy Horechyy, Eva Bittrich, Bhanu Nandan, Petra Uhlmann, Andreas Fery

Faculty Publications -- Chemistry Department

We investigated the micellar behavior of a series of asymmetric polystyrene-block-poly (4-vinylpyridine) (PS-b-P4VP) block copolymers in different P4VP-selective alcoholic solvents. The micellar behavior was further correlated with the spectroscopic ellipsometry results obtained on swelling of PS and P4VP polymer films in the corresponding solvent vapors. The time-resolved (in situ) dynamic light scattering (DLS) measurements, in combination with (ex situ) electron microscopy imaging, revealed information about the aggregation state of PS-b-P4VP BCP in different alcohols and the effect of heat treatment. The ellipsometry measurements allowed us to estimate the difference in solvent selectivity toward PS/P4VP pair. Both DLS and ellipsometric ...


The Potential Of Radium-224 As A Tracer Of Timescales Of Gulf Of Mexico Crude Oil Exposure To The Marine Environment, Matthew T. Kurpiel 2019 Coastal Carolina University

The Potential Of Radium-224 As A Tracer Of Timescales Of Gulf Of Mexico Crude Oil Exposure To The Marine Environment, Matthew T. Kurpiel

Electronic Theses and Dissertations

Petroleum pollution in the marine environment can be deleterious to coastal and marine ecosystems and can have sustained effects for years. While oil slicks on the surface of the ocean are tracked with relative ease using satellite-based technology, deep sea, neutrally-buoyant hydrocarbon plumes remain exceedingly difficult to track. We provide evidence for the utility of Ra-224 as a potential hydrocarbon tracer to determine the marine exposure time of crude oil. We employed time course incubations to constrain a time dependent Ra-224 release signature and tested a variety of timescales, temporal resolutions, oil sources, seawater, and experimental treatments to determine potential ...


Root Cause Analysis And Method Development Of Calorimetry Experiments, anya m. deaton, Lydia R. Deaton, John m. Farrar DR. 2019 Morehead State University

Root Cause Analysis And Method Development Of Calorimetry Experiments, Anya M. Deaton, Lydia R. Deaton, John M. Farrar Dr.

Posters-at-the-Capitol

First year chemistry students learn a broad range of concepts that are also proven out in the lab environment. These concepts are a basis for a solid foundation for future chemistry learning. When the lab experiments don’t produce the expected results, students understanding in these concepts diminish and overall confidence and grades suffer. Our project details the root cause analysis and subsequent method development work for two experiments related to calorimetry; heat of solution and freezing point depression. The team sought to refine these experiments after finding that many of the students were unable to generate the expected results ...


#25 - Communication Of Classical State Information Within Proteins​, Nathan Clement, Brandon Sewell 2019 University of North Georgia

#25 - Communication Of Classical State Information Within Proteins​, Nathan Clement, Brandon Sewell

Georgia Undergraduate Research Conference (GURC)

Classical State Information is the information of a state of a system in classical mechanics. Classical mechanics includes important information that can be divided into three categories: Statics, Dynamics, and Kinetics. Though all this information is important, the focus of our study was on position and momentum. Specifically, the primary focus of this research was on the correlated motion of proteins. Different motions in proteins allow for different biological processes to take place. The protein Ubiquitin (UBQ1) was analyzed as a test case. To analyze this classical state information, an algorithm was created using information theory. Information theory can be ...


Medium-Dependent Antibacterial Properties And Bacterial Filtration Ability Of Reduced Graphene Oxide, Alexander Gusev, Olga Zakharova, Dmitry S. Muratov, Nataliia S. Vorobeva, Mamun Sarker, Iaroslav Rybkin, Daniil Bratashov, Evgeny Kolesnikov, Aleš Lapanje, Denis V. Kuznetsov, Alexander Sinitskii 2019 Derzhavin Tambov State University & National University of Science and Technology “MISIS”

Medium-Dependent Antibacterial Properties And Bacterial Filtration Ability Of Reduced Graphene Oxide, Alexander Gusev, Olga Zakharova, Dmitry S. Muratov, Nataliia S. Vorobeva, Mamun Sarker, Iaroslav Rybkin, Daniil Bratashov, Evgeny Kolesnikov, Aleš Lapanje, Denis V. Kuznetsov, Alexander Sinitskii

Faculty Publications -- Chemistry Department

Toxicity of reduced graphene oxide (rGO) has been a topic of multiple studies and was shown to depend on a variety of characteristics of rGO and biological objects of interest. In this paper, we demonstrate that when studying the same dispersions of rGO and fluorescent Escherichia coli (E. coli) bacteria, the outcome of nanotoxicity experiments also depends on the type of culture medium. We show that rGO inhibits the growth of bacteria in a nutrition medium but shows little eect on the behavior of E. coli in a physiological saline solution. The observed eects of rGO on E. coli in ...


Reversing Interfacial Catalysis Of Ambipolar Wse2 Single Crystal, Zegao Wang, Hong-Hui Wu, Qiang Li, Flemming Besenbacher, Yanrong Li, Xiao Cheng Zeng, Mingdong Dong 2019 Sichuan University & Aarhus University

Reversing Interfacial Catalysis Of Ambipolar Wse2 Single Crystal, Zegao Wang, Hong-Hui Wu, Qiang Li, Flemming Besenbacher, Yanrong Li, Xiao Cheng Zeng, Mingdong Dong

Faculty Publications -- Chemistry Department

An improved understanding of the origin of the electrocatalytic activity is of importance to the rational design of highly efficient electrocatalysts for the hydrogen evolution reaction. Here, an ambipolar single-crystal tungsten diselenide (WSe2) semiconductor is employed as a model system where the conductance and carrier of WSe2 can be individually tuned by external electric fields. The field-tuned electrochemical microcell is fabricated based on the single-crystal WSe2 and the catalytic activity of the WSe2 microcell is measured versus the external electric field. Results show that WSe2 with electrons serving as the dominant carrier yields much higher activity than WSe2 with holes ...


Methodologies For Metal Functionalization Of Phosphorus Based Photopolymer Networks, Vanessa Béland 2019 The University of Western Ontario

Methodologies For Metal Functionalization Of Phosphorus Based Photopolymer Networks, Vanessa Béland

Electronic Thesis and Dissertation Repository

Photopolymer networks with phosphonium cation, alkyl phosphine and olefin functionality were designed, synthesized and functionalized with metals by metathesis, coordination and hydrometallation reactions, respectively. The materials were strategically designed so that the metal functionalization step could be monitored and quantified. In some cases, this involved characterization by IR, NMR, or X-ray spectroscopic techniques, or by comparison to molecular analogues. It was found that by using a bi-functional photopolymer network, the material could be bi-metallized by orthogonal mechanisms. All metallized polymer networks were tested for their suitability as precursors to metal-containing ceramics. The polymers were pyrolyzed, and on analysis it was ...


It's Elementary: A Review Of Forensic Analysis Techniques Of Inorganic Components Of Explosives, Sadie Schultz 2019 Taylor University

It's Elementary: A Review Of Forensic Analysis Techniques Of Inorganic Components Of Explosives, Sadie Schultz

Student Scholarship: Chemistry

No abstract provided.


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