Consumption Profiles Of Illicit And Neuropsychiatric Drugs In Urban And Rural Communities In Kentucky Using Sewage Epidemiology, Tara Croft, Katelyn Foppe, Rhiannon Huffines, Bikram Subedi
The drug overdose deaths in the USA increased by ~20% from 2015 to 2016 to the total >63,600 drug overdose deaths in 2016. Kentucky is among the highest rate of drug overdose death states in the USA. The current estimates of the prevalence of substance abuse are based on the self-reported surveys, overdose/toxicological reports, and drug-related crime statistics. Survey-based conventional approaches are not only cost and time-intensive but also underestimate the actual consumption of drugs. As “wastewater never lie,” the drug residues in raw wastewater collected from the centralized wastewater treatment plants were utilized to determine the consumption ...
Crystallographic And Computational Characterization Of Methyl Tetrel Bonding In S-Adenosylmethionine-Dependent Methyltransferases, Raymond C. Trievel, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Tetrel bonds represent a category of non-bonding interaction wherein an electronegative atom donates a lone pair of electrons into the sigma antibonding orbital of an atom in the carbon group of the periodic table. Prior computational studies have implicated tetrel bonding in the stabilization of a preliminary state that precedes the transition state in SN2 reactions, including methyl transfer. Notably, the angles between the tetrel bond donor and acceptor atoms coincide with the prerequisite geometry for the SN2 reaction. Prompted by these findings, we surveyed crystal structures of methyltransferases in the Protein Data Bank and discovered ...
The Legendre Transformation For Beginning Thermodynamics Students, 2018 University of Connecticut
The Legendre Transformation For Beginning Thermodynamics Students, Carl W. David
Chemistry Education Materials
The Legendre Transform, as traditionally taught in introductory Physical Chemistry classes, can be better understood with some simple examples, which are discussed herein.
Are The Oxygen Isotope Values Of The Late Cretaceous Western Interior Seaway Different From The Open Ocean?, 2018 University of New Mexico
Are The Oxygen Isotope Values Of The Late Cretaceous Western Interior Seaway Different From The Open Ocean?, Camille H. Dwyer, Corinne Myers, Viorel Atudorei
Shared Knowledge Conference
The Western Interior Seaway (WIS) was a North American epicontinental sea that was connected to the open ocean through the passage of the northern Boreal Sea and the southern Tethys Sea from the early Albian (~113 million years ago) to the early Paleogene (~65 million years ago). The WIS began to recced and lost its connection to the southern Tethys Sea in the late Campanian (~72 million years ago). In the early Paleogene, the WIS dried up completely. The oxygen isotopic composition (δ18O) of benthic bivalves was measured from the upper Campanian and lower Maastrichtian (75 million years ago to ...
Catalytic Deoxygenation Of Model And Realistic Feeds To Fuel-Like Hydrocarbons Over Supported Nickel-Copper Catalysts, 2018 Kentucky State University
Catalytic Deoxygenation Of Model And Realistic Feeds To Fuel-Like Hydrocarbons Over Supported Nickel-Copper Catalysts, Deyshon Ward, Kazi Javed
The goal was to make a renewable fuel by using catalysts to remove oxygen molecules from fats. This is a current issue that society faces today because nonrenewable fossil fuels hurt the environment more than they help it. There are two components that make up a heterogeneous catalyst, a support and a reduced metal active phase. The active metal phases Nickel, Palladium, Platinum have been studied in the past on an alumina and carbon supports. We were investigating other supports using Nickel as the active phase component to determine the effect the support has on the catalyst removing oxygen of ...
An In Vitro Study On Skin Protection Across The Uv Spectra, 2018 Murray State University
An In Vitro Study On Skin Protection Across The Uv Spectra, Cheyenne Boone
Skin cancer is the number one cancer in the United States. Lack of awareness of how harmful UV radiation is could be the cause of the over two million cases reported since 2012. It appears that there is not a lot information on the active ingredients used in sunscreens. Some of the compounds have been linked to birth defects, hormone disruptions, and the bleaching of coral reefs. Samples of commonly used sunscreens (both sprays and creams), cosmetic foundation, essential oils, lotions, and three pure organic actives were tested at specific concentrations and ran through a UV spectrometer. The results have ...
Exploring The Emergence Of Rna Nucleosides And Nucleotides On The Early Earth, 2018 University of Massachusetts Medical School
Exploring The Emergence Of Rna Nucleosides And Nucleotides On The Early Earth, Annabelle Biscans
Open Access Articles
Understanding how life began is one of the most fascinating problems to solve. By approaching this enigma from a chemistry perspective, the goal is to define what series of chemical reactions could lead to the synthesis of nucleotides, amino acids, lipids, and other cellular components from simple feedstocks under prebiotically plausible conditions. It is well established that evolution of life involved RNA which plays central roles in both inheritance and catalysis. In this review, we present historically important and recently published articles aimed at understanding the emergence of RNA nucleosides and nucleotides on the early Earth.
Kinetic Characterization Of The Shigella Type Three Secretion System Atpase Spa47 Using Α-32p Atp, 2018 Utah State University
Kinetic Characterization Of The Shigella Type Three Secretion System Atpase Spa47 Using Α-32p Atp, Heather B. Case, Nicholas E. Dickenson
Chemistry and Biochemistry Faculty Publications
ATPases represent a diverse class of enzymes that utilize ATP hydrolysis to support critical biological functions such as driving ion pumps, providing mechanical work, unfolding/folding proteins, and supporting otherwise thermodynamically unfavorable chemical reactions. We have recently shown that the Shigella protein Spa47 is an ATPase that supports protein secretion through its specialized type three secretion apparatus (T3SA), supporting infection of human host cells. Characterizing ATPases, such as Spa47, requires a means to accurately determine enzyme activity (ATP hydrolysis) as a function of time, reaction conditions, and potential cofactors, regulators, inhibitors, etc. Here, we describe a detailed protocol for characterizing ...
34 - Using Atomic Force Microscopy To Image Metal Sulfide Nanoparticles, 2018 Clemson University
34 - Using Atomic Force Microscopy To Image Metal Sulfide Nanoparticles, Martin Driggers, Tatiana Mendoza, George Chumanov
Georgia Undergraduate Research Conference (GURC)
Using Atomic Force Microscopy to Image Metal Sulfide Nanoparticles
Martin Driggers, Tatiana Estrada-Mendoza, and Professor George Chumanov
Department of Chemistry, Clemson University
This research project is focused on the use of Atomic Force Microscopy (AFM) to image metal sulfide nanoparticles. The nanoparticles were synthesized in a solution by reacting metal salts with sodium sulfide in the presence of a silica matrix and have the potential for many applications including electronics, photovoltaics, and biomedical diagnostic. With the right concentrations of sulfur, silica, and metal ions, non-aggregated metal sulfide nanoparticles can be synthesized in an aqueous solution, stabilized by silica. The size ...
The Electrochemical Study Of Simulated Spent Nuclear Fuel (Simfuel) Corrosion Under Permanent Disposal Conditions, 2018 The University of Western Ontario
The Electrochemical Study Of Simulated Spent Nuclear Fuel (Simfuel) Corrosion Under Permanent Disposal Conditions, Ziyan Zhu
Electronic Thesis and Dissertation Repository
The safety assessment of spent nuclear fuel under permanent disposal conditions requires examination of the corrosion of the spent fuel waste form (UO2) inside a failed waste container. The objective of this research project was to develop a detailed mechanism of the UO2 corrosion process when exposed to groundwater. The redox conditions within a failed container in a deep geologic repository will be complex. The oxidant, H2O2, produced by the α-radiolysis of groundwater, will be the main driving force for fuel corrosion. However, the efficiency of fuel dissolution will be determined by the competition between ...
Synthesis And Biological Evaluation Of Phaeosphaeride A Derivatives As Antitumor Agents, 2018 Old Dominion University
Synthesis And Biological Evaluation Of Phaeosphaeride A Derivatives As Antitumor Agents, Victoria Abzianidze, Petr Beltyukov, Sofya Zakharenkova, Natalia Moiseeva, Jennifer Mejia, Alvin Holder, Yuri Trishin, Alexander Berestetskiy, Victor Kuznetsov
Chemistry & Biochemistry Faculty Publications
New derivatives of phaeosphaeride A (PPA) were synthesized and characterized. Anti-tumor activity studies were carried out on the HCT-116, PC3, MCF-7, A549, К562, NCI-Н929, Jurkat, THP-1, RPMI8228 tumor cell lines, and on the HEF cell line. All of the compounds synthesized were found to have better efficacy than PPA towards the tumor cell lines mentioned. Compound 6 was potent against six cancer cell lines, HCT-116, PC-3, K562, NCI-H929, Jurkat, and RPMI8226, showing a 47, 13.5, 16, 4, 1.5, and 7-fold increase in anticancer activity comparative to those of etoposide, respectively. Compound 1 possessed selectivity toward the NCI-H929 cell ...
Information-Driven Inverse Approach To Disordered Solids: Applications To Amorphous Silicon, 2018 University of Southern Mississippi
Information-Driven Inverse Approach To Disordered Solids: Applications To Amorphous Silicon, Dil K. Limbu, Raymond Atta-Fynn, David A. Drabold, Stephen R. Elliott, Parthapratim Biswas
Diffraction data play an important role in the structural characterizations of solids. While reverse Monte Carlo (RMC) and similar methods provide an elegant approach to (re)construct a three-dimensional model of noncrystalline solids, a satisfactory solution to the RMC problem is still not available. Following our earlier efforts, we present here an accurate structural solution of the inverse problem by developing an information-driven inverse approach (INDIA). The efficacy of the approach is illustrated by choosing amorphous silicon as an example, which is particularly difficult to model using total-energy-based relaxation methods. We demonstrate that, by introducing a subspace optimization technique that ...
Mass Spectrometry And Nuclear Magnetic Resonance In The Chemometric Analysis Of Cellular Metabolism, 2018 University of Nebraska - Lincoln
Mass Spectrometry And Nuclear Magnetic Resonance In The Chemometric Analysis Of Cellular Metabolism, Eli Riekeberg
Student Research Projects, Dissertations, and Theses - Chemistry Department
The development and awareness of Machine Learning and “big data” has led to a growing interest in applying these methods to bioanalytical research. Methods such as Mass Spectrometry (MS), and Nuclear Magnetic Resonance (NMR) can now obtain tens of thousands to millions of data points from a single sample, due to fundamental instrumental advances and ever-increasing resolution. Simple pairwise comparisons on datasets of this magnitude can obfuscate more complex underlying trends, and does a disservice to the richness of information contained within. This necessitates the need for multivariate approaches that can more fully take advantage of the complexity of these ...
‘Cassette’-Ises (In Situ Enzymatic Screening) Identifies Complementary Chiral Scaffolds For Hydrolytic Kinetic Resolution Across A Range Of Epoxides, 2018 University of Nebraska - Lincoln
‘Cassette’-Ises (In Situ Enzymatic Screening) Identifies Complementary Chiral Scaffolds For Hydrolytic Kinetic Resolution Across A Range Of Epoxides, Sangeeta Dey, Douglas R. Powell, Chunhua Hu, David B. Berkowitz
Faculty Publications -- Chemistry Department
‘Cassette’-ISES (In Situ Enzymatic Screening) Identifies Complementary Chiral Scaffolds for Hydrolytic Kinetic Resolution Across a Range of Epoxides
A new ‘Cassette’-In Situ Enzymatic Screen (ISES) for combinatorial catalysis is introduced. This allows the experimentalist to obtain an information-rich readout, in real time, providing an estimate of the sense and magnitude of enantioselectivity across more than one substrate. In its first iteration, the screen identified CoIII-salen catalysts with β-pinene- and α-naphthylalanine-derived chiral scaffolds with broad, yet complementary, substrate specificities.
Interfacing Nickel Nitride And Nickel Boosts Both Electrocatalytic Hydrogen Evolution And Oxidation Reactions, 2018 Utah State University
Interfacing Nickel Nitride And Nickel Boosts Both Electrocatalytic Hydrogen Evolution And Oxidation Reactions, Fuzhan Song, Wei Li, Jiaqi Yang, Guanqun Han, Peilin Liao, Yujie Sun
Chemistry and Biochemistry Faculty Publications
Electrocatalysts of the hydrogen evolution and oxidation reactions (HER and HOR) are of critical importance for the realization of future hydrogen economy. In order to make electrocatalysts economically competitive for large-scale applications, increasing attention has been devoted to developing noble metal-free HER and HOR electrocatalysts especially for alkaline electrolytes due to the promise of emerging hydroxide exchange membrane fuel cells. Herein, we report that interface engineering of Ni3N and Ni results in a unique Ni3N/Ni electrocatalyst which exhibits exceptional HER/HOR activities in aqueous electrolytes. A systematic electrochemical study was carried out to investigate the ...
Development Of Betulinic Acid Triazole Conjugates As Potential Anti-Cancer Agents, 2018 Rowan University
Development Of Betulinic Acid Triazole Conjugates As Potential Anti-Cancer Agents, Gayathri Jampana
Theses and Dissertations
Betulin and betulinic acid are pentacyclic triterpenoid natural product isolated from the bark of birch trees. While betulin is abundantly available in the bark, betulinic acid is present in scarce quantities in nature. However, betulinic acid can be conveniently synthesized from betulin via simple redox manipulations. Betulinic acid shows selective cytotoxicity profile against cancer cells in vitro while being relatively safe for normal cells. One of the challenges for the clinical development of betulinic acid is its lack of aqueous solubility. The three key structural features of betulin/betulinic acid that have been routinely exploited for structural modifications to enhance ...
Acidity And Antioxidant Activity Of Cold Brew Coffee., 2018 Thomas Jefferson University
Acidity And Antioxidant Activity Of Cold Brew Coffee., Niny Z. Rao, Megan Fuller
College of Life Sciences Faculty Papers
The acidity and antioxidant activity of cold brew coffee were investigated using light roast coffees from Brazil, two regions of Ethiopia, Columbia, Myanmar, and Mexico. The concentrations of three caffeoylquinic acid (CQA) isomers were also determined. Cold brew coffee chemistry was compared to that of hot brew coffee prepared with the same grind-to-coffee ratio. The pH values of the cold and hot brew samples were found to be comparable, ranging from 4.85 to 5.13. The hot brew coffees were found to have higher concentrations of total titratable acids, as well as higher antioxidant activity, than that of their ...
A Redox Conjugated Polymer-Based All-Solid-State Reference Electrode, 2018 Oakland University
A Redox Conjugated Polymer-Based All-Solid-State Reference Electrode, Ke Qu, Mingxi Fang, Shuwei Zhang, Haiying Liu, Xiangqun Zeng
Department of Chemistry Publications
This work reports the design, synthesis, and characterization of a novel redox-active conjugated polyaniline containing quinone moiety as a solid state reference electrode. The union of electro-active quinone with π-conjugated polyaniline was created by the first chemical synthesis of para-dimethoxybenzene-functionalized aniline as a monomer using a palladium-mediated coupling. The successful polymerization of the as-prepared monomer was accomplished without acid additives. Its post-polymerization modification with strong Lewis acid boron tribromide furnished unique poly (aniline quinone/hydroquinone) with desired properties for all-solid-state reference electrode (RE) applications. The electrochemical responses from the conjugated polyaniline backbone in this unique polymer have been “suppressed” by ...
The Rotational Spectrum And Potential Energy Surface Of The Ar-Sio Complex, 2018 Missouri University of Science and Technology
The Rotational Spectrum And Potential Energy Surface Of The Ar-Sio Complex, Michael C. Mccarthy, Steve Alexandre Ndengue, Richard Dawes
Richard Dawes, Ph.D.
The rotational spectra of five isotopic species of the Ar-SiO complex have been observed at high-spectral resolution between 8 and 18 GHz using chirped Fourier transform microwave spectroscopy and a discharge nozzle source; follow-up cavity measurements have extended these measurements to as high as 35 GHz. The spectrum of the normal species is dominated by an intense progression of a-type rotational transitions arising from increasing quanta in the Si-O stretch, in which lines up to v = 12 (~14 500 cm-1) were identified. A structural determination by isotopic substitution and a hyperfine analysis of the Ar-Si17O spectrum both ...
The Covalent Interaction Between Dihydrogen And Gold: A Rotational Spectroscopic Study Of H₂-Aucl, 2018 Missouri University of Science and Technology
The Covalent Interaction Between Dihydrogen And Gold: A Rotational Spectroscopic Study Of H₂-Aucl, Daniel A. Obenchain, Derek S. Frank, Garry S. Grubbs, Herbert M. Pickett, Stewart E. Novick
Garry S. Grubbs II
The pure rotational transitions of H2-AuCl have been measured using a pulsed-jet cavity Fourier transform microwave spectrometer equipped with a laser ablation source. The structure was found to be T-shaped, with the H-H bond interacting with the gold atom. Both 35Cl and 37Cl isotopologues have been measured for both ortho and para states of H2. Rotational constants, quartic centrifugal distortion constants, and nuclear quadrupole coupling constants for gold and chlorine have been determined. The use of the nuclear spin-nuclear spin interaction terms Daa, Dbb, and Dcc for H2 were required to fit ...