Digital Commons Network^™

154— Alfalfa Hay As Non-Human Feedstock For Second Generation Biofuels: Hope Or Hoax? Part Ii, Arianna Soriano, Sofia Kostrinsky, Barnabas Gikonyo

GREAT Day Posters

The excessive use of fossil fuels has negatively impacted the environment because of greenhouse gas emissions. Researchers are now searching for ways to counterbalance the damage which has been done to the Earth after centuries of greenhouse gas emissions. Potential alternatives to fossil fuels include biofuels, an overlooked and cost-effective source of energy. Many efforts have been focused on the production of first-generation biofuels, fuels attained from human food sources, such as corn. First-generation biofuels have been linked to the increase in food prices, which is a problem because it negatively impacts many developing countries. Our research is geared towards …

385— Optimizing Nitrogen Concentrations To Maximize Lipid Yields For Biodiesel Production, Wady Jacoby, Daria Zhogina, Pavel Ananev, Lauren Saggese, Max Muller, Barnabas Gikonyo

GREAT Day Posters

Select subspecies of microalgae are considered to be the most promising candidates for third generation renewable resources of biodiesel. Algae not only ingest excess carbon emissions from the atmosphere, they also convert it into energy-dense lipids which can be harvested, and then transformed into biodiesel. However, before the fuel industry can adopt algae farming as a realistic alternative to fossil fuels, the process of harvesting algal lipids must be optimized further. Our research aims to make algal lipid extraction more realistic by determining the ideal growing conditions of the algae species Chlorella Vulgaris. Our research this semester focused on two …

Volume 12, Haleigh James, Hannah Meyls, Hope Irvin, Megan E. Hlavaty, Samara L. Gall, Austin J. Funk, Karyn Keane, Sarah Ghali, Antonio Harvey, Andrew Jones, Rachel Hazelwood, Madison Schmitz, Marija Venta, Haley Tebo, Jeremiah Gilmer, Bridget Dunn, Benjamin Sullivan, Mckenzie Johnson

Incite: The Journal of Undergraduate Scholarship

Introduction, Dr. Roger A. Byrne, Dean

From the Editor, Dr. Larissa "Kat" Tracy

From the Designers, Rachel English, Rachel Hanson

Immortality in the Mortal World: Otherworldly Intervention in "Lanval" and "The Wife of Bath's Tale" by Haleigh James

Analysis of Phenolic Compounds in Moroccan Olive Oils by HPLC by Hannah Meyls

Art by Hope Irvin

The Effects of Cell Phone Use on Gameplay Enjoyment and Frustration by Megan E. Hlavaty, Samara L. Gall, and Austin J. Funk

Care, No Matter What: Planned Parenthood's Use of Organizational Rhetoric to Expand its Reputation by Karyn Keane

Analysis of Petroleum Products for …

Surveillance Of Microplastic Pollution In Central Virginia Freshwater Ecosystems, Alexandra Reddy

Senior Honors Theses

Aquatic organisms often mistake microplastic particulates (MP) as food and inadvertently ingest the particulates, which can biomagnify through the food chain. While MP ingestion is well-researched in the marine environment, little is known about microplastics in freshwater  ecosystems. This project explores MP occurrence in an ecologically significant freshwater invertebrate: crayfish. Crayfish from two Central Virginia streams are collected to identify MP in the digestive tracts and gill filaments, and characterize the MP using analytical chemistry techniques. It was determined that MP were present in the digestive tracts and gill filaments of crayfish collected from both streams, and that MP frequency …

Modeling The Alkaline Hydrolysis Of Diaryl Sulfate Diesters: A Mechanistic Study, Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge, Shina C. Kamerlin

Chemistry and Biochemistry Faculty Publications

Phosphate and sulfate esters have important roles in regulating cellular processes. However, while there has been substantial experimental and computational investigation of the mechanisms and the transition states involved in phosphate ester hydrolysis, there is far less work on sulfate ester hydrolysis. Here, we report a detailed computational study of the alkaline hydrolysis of diaryl sulfate diesters, using different DFT functionals as well as mixed implicit/explicit solvation with varying numbers of explicit water molecules. We consider the impact of the computational model on computed linear free-energy relationships (LFER) and the nature of the transition states (TS) involved. We obtain good …

Breakthroughs In Obtaining Qm/Mm Free Energies, Phillip S. Hudson

USF Tampa Graduate Theses and Dissertations

The computation of free energy is pivotal to understanding the fundamental nature of chemical phenomena. That is, whether a specific molecular outcome occurs spontaneously or is inherently unfavorable. The need to do this with consistent accuracy begs for the use of quantum mechanical (QM) methods. However, techniques for directly computing free energy differences with QM or mixed QM/MM methods are untenable, as the computational expense is quite exorbitant. At present, the most feasible approach for obtaining QM/MM free energies is employing the so-called indirect cycle, which relies on accurately computing free energy differences between low (e.g., molecular mechanical, MM) and …

Synthesized Tripodal Amine As Potential Anti-Cancer Therapeutic, Abigail G. Mcnamee

Honors College Theses

Cancer remains a prevalent disease today. This disease may manifest itself in many different ways and affect a variety of tissues with everything from the brain to the blood. With this wide diversity of cancer types, treatment can be complicated since there is not a “one size fits all” treatment for the disease. Surgery, radiation, and chemotherapy are all options that must be weighed with their benefits and side effects. Ultimately though, there are not enough effective treatment options available for every type of cancer. This leaves many with the grim prognosis of never being cured. With this clear need …

Efficient Eco-Friendly Syntheses Of Dithiocarbazates And Thiosemicarbazones, Nur Halilatul Sadiqin O. Ali, Malai Haniti S. A. Hamid, Nurul Amirah 'Aqilah Mohamad' Asri Putra, Hajar Azirah Adol, Aminul Huq Mirza, Anwar Usman, Tasneem A. Siddiquee, Md. Rejaul Hoq, Mohammad R. Karim

Chemistry Faculty Research

Eight Schiff bases have been synthesized by conventional and three different eco-friendly methods, whereby two aromatic carbonyl compounds viz. 2-thiophenecarboxaldehyde and salicylaldehyde were reacted with S-methyl, S-benzyl, and S-n-octyl-dithiocarbazates and thiosemicarbazide. In order to evaluate the efficiency of the synthesis methods, the time to complete the reaction and the yield of the Schiff base synthezised by eco-friendly methods, such as solvent-free grinding, water as a solvent, and lemon juice as catalyst, were compared with those synthesized by the conventional method. The chemical structures of all the synthesized Schiff bases, where two of them are …

R-Silsesquioxane-Based Network Polymers By Fluoride Catalyzed Synthesis: An Investigation Of Cross-Linker Structure And Its Influence On Porosity, Nai-Hsuan Hu, Joseph C. Furgal

Chemistry Faculty Publications

Silsesquioxane-based networks are an important class of materials that have many applications where high thermal/oxidative stability and porosity are needed simultaneously. However, there is a great desire to be able to design these materials for specialized applications in environmental remediation and medicine. To do so requires a simple synthesis method to make materials with expanded functionalities. In this article, we explore the synthesis of R-silsesquioxane-based porous networks by fluoride catalysis containing methyl, phenyl and vinyl corners (R-Si(OEt)) combined with four different bis-triethoxysilyl cross-linkers (ethyl, ethylene, acetylene and hexyl). Synthesized materials were then analyzed for their porosity, surface area, thermal stability …

Research And Review Of Polymethyl-Methacrylate Copolymers In The Development Of Enhanced Pharmaceutical Delivery Systems, Jake Dyess

Senior Honors Theses

The following thesis shall primarily explore the current research regarding the implementation of modifiable microscopic and nanoscopic polymer particles as novel pharmaceutical delivery systems. Polymethacrylate-based copolymers, such as Eudragit^TM, are sensitive to alterations in pH levels, becoming increasingly more soluble in response to an increase in pH. The selective solubility and modifiable nature of these polymers allows for greater flexibility of treatment options for patients (Patra et al., 2017). The wide range of functionality of polymethacrylate (PMA) may provide solutions to challenges relating to the current treatment and therapy of certain conditions. Research indicates that PMA based micro- …

Biological Evaluation Of Fda-Approved Drugs As Mirna-31 Inhibitors Using Real Time Qrt-Pcr And A Luciferase Assay, Nicholas Sienkiewicz

Honors Theses

MicroRNAs (miRNAs) are a group of post-transcriptional, negative regulators of gene expression, consisting of ~19-24 nucleotides. Since their discovery in 1993, miRNAs have been found to be involved in a diverse amount of cellular and disease pathways, including certain types of cancer. Overexpression of certain oncogenic miRNAs, including miRNA-31, have been shown to play a role in cancer cell development. Recent findings have suggested that miRNAs play a significant role in every stage of colorectal cancer (CRC) initiation, progression, and development, as well as induce resistance to chemotherapy drugs like 5-FU. In particular, research has shown that increased levels of …

Phosphorus Nmr And Its Application To Metabolomics, Paula Evans, Fatema Bhinderwala, Robert Powers, Martha Morton, Thomas Smith

UCARE: Research Products

Stable isotopes are routinely employed by NMR metabolomics to highlight specific metabolic processes and to monitor pathway flux. 13C-carbon and 15N-nitrogen labeled nutrients are convenient sources of isotope tracers and are commonly added as supplements to a variety of biological systems ranging from cell cultures to animal models. Unlike 13C and 15N, 31P-phosphourous is a naturally abundant and NMR active isotope that doesn’t require an external supplemental source. To date, 31P NMR has seen limited usage in metabolomics because of a lack of reference spectra, difficulties in sample preparation, and an absence of two-dimensional (2D) NMR experiments. But, 31P NMR …

An Experiential Report On The Thayer Method Of Teaching Across College-Level Chemistry, Biology, Math, And Physics Courses, Kevin P. O'Halloran, Sairam Tangirala, Fengjie Sun, Leonard E. Anagho, Gerald Agbegha, Clay Runck, David Roth, Amy H. Erickson

Georgia Journal of Science

The Thayer method of instruction is a little-known active learning technique that dates back to 1817 at the U.S. Military Academy. This study describes the implementation and statistical evaluation of an adaptation of the Thayer method in a variety of college science and math courses. All courses had five characteristics in common: (i) students were given a daily reading schedule and instructed to prepare before class, (ii) each class started with a question and answer session, (iii) class time minimized the use of lecture, (iv) class time maximized the use of active learning, and (v) students were frequently quizzed. A …

Computation Of Atmospheric Concentrations Of Molecular Clusters From Ab Initio Thermochemistry, Tuguldur T. Odbadrakh, Ariel G. Gale, Benjamin T. Ball, Berhane Temelso, George C. Shields

Chemistry Publications

The computational study of the formation and growth of atmospheric aerosols requires an accurate Gibbs free energy surface, which can be obtained from gas phase electronic structure and vibrational frequency calculations. These quantities are valid for those atmospheric clusters whose geometries correspond to a minimum on their potential energy surfaces. The Gibbs free energy of the minimum energy structure can be used to predict atmospheric concentrations of the cluster under a variety of conditions such as temperature and pressure. We present a computationally inexpensive procedure built on a genetic algorithm-based configurational sampling followed by a series of increasingly accurate screening …

Identification Of Histone H4-Based Peptoids As Inhibitors Of Prmt1, Megan Demart, Molly Dubose, Sarah Mann, Corey Causey Phd, Bryan Knuckley Phd

Showcase of Osprey Advancements in Research and Scholarship (SOARS)

Protein Arginine Methyltransferases (PRMTs) are a family of 11 mammalian enzymes characterized by the post-translational methylation of arginine residues in the histone tail. The majority of the 11 members of the PRMT family are divided into two main types, Type I and Type II. PRMT1, the major Type I isozyme, catalyzes the formation of asymmetrically dimethylated arginine (ADMA). PRMT1 activates transcription of cancer genes. Peptoids, or poly-N-substituted glycine’s are a class of oligomers whose side chains are appended to the nitrogen atom of the peptide backbone rather than the alpha carbon. Kinetic parameters were conducted for both peptide and peptoid …

Investigating The Substrate Specificity Of Prmt1 Using A Plate Based Screening Method, Tina Sawatzky, Sarah Mann, Bryan Knuckley

Showcase of Osprey Advancements in Research and Scholarship (SOARS)

Enzymes are biological catalysts that speed up the rate of a reaction by lowering the activation energy and converting substrate (reactant) to product more expeditiously. Enzymes have a high degree of specificity and will only catalyze selective reactions by targeting particular substrates. In mammals, there exists a family of 11 enzymes, PRMT’s (Protein Arginine Methyl transferase), that target protein arginine for post translational methylation on the guanidino nitrogen of the residue. They occur naturally as Type I, II and III and can administer asymmetric di-methylation (ADMA), symmetric dimethylation (SDMA) and monomethylation, respectively. The focal point of this project is to …

The Generality Of The Guga Mrci Approach In Columbus For Treating Complex Quantum Chemistry, Hans Lischka, Ron Shepard, Thomas Müller, Peter G. Szalay, Russell M. Pitzer, Adelia J. A. Aquino, Carol A. Parish, Et Al.

Chemistry Faculty Publications

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calcu- lations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of dia- batization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully vari- ational …

Tin @ Tio2 Core–Shell Nanoparticles As Plasmon-Enhanced Photosensitizers: The Role Of Hot Electron Injection, Xiaohui Xu, Aveek Dutta, Jacob Khurgin, Alexander Wei, Vladimir M. Shalaev, Alexandra Boltasseva

Department of Chemistry Faculty Publications

Metal–semiconductor heterostructures have attracted a lot of attention due to their ability to enhance photovoltaic and photocatalytic processes via plasmonic effects. Thus far, most of the proposed heterostructures are designed with noble metals and the potential of alternative plasmonic materials, such as titanium nitride (TiN), is not yet well explored. In this work, TiN@TiO2 core–shell nanoparticles (NPs) are synthesized and proposed as plasmon-enhanced photosensitizers for efficient singlet oxygen generation, with the focus on the role of hot electron injection. Excitation of dilute TiN@TiO2 NP dispersions by a 700 nm femtosecond-pulsed laser effectively converts ground-state oxygen into singlet oxygen (1O2), driven …

Synthesis Of Novel Temozolomide-Fatty Acid Imide Hybrid Compounds For The Chemotherapeutic Treatment Of Glioblastoma Multiforme, Janice Pakkianathan

Honors Theses

Glioblastoma multiforme (GBM) is an aggressive form of brain cancer that originates from glial cells, which make up the supportive tissue surrounding neurons. Temozolomide (TMZ) is the current chemotherapeutic drug administered to treat GBM as it works to inhibit the growth of the cancer cells. This research study focused on developing a method for synthesizing novel hybrid compounds that combines TMZ with various fatty acids known to have anticancer properties, forming a series of imide compounds with potential chemotherapeutic effects. Before synthesizing the compounds, various methods for synthesizing an imide from a primary amide were tested to ensure that TMZ …

New Synthetic Methodology Using Base-Assisted Diazonium Salts Activation And Gold Redox Catalysis, Abiola Azeez Jimoh

USF Tampa Graduate Theses and Dissertations

Over the past two decades, homogeneous Au(I) catalysis has been a valuable synthetic tool for activating a series of unsaturated carbon-carbon bonds towards nucleophilic attack. Despite this progress, Au(I/III) redox chemistry has not been well explored. This is largely due to the challenges associated with the high oxidation potential of gold. Hence, the need for an efficient and safe method for Au oxidation.

Herein, a base-assisted diazonium salt activation has been used to facilitate Au redox reactions under mild reaction conditions. This oxidative coupling method afforded functional isoxazolines with good to excellent yields, while the alternative photoactivation method provided trace …

Antagonistic Roles Of Grk2 And Grk5 In Cardiac Aldosterone Signaling Reveal Grk5-Mediated Cardioprotection Via Mineralocorticoid Receptor Inhibition, Jennifer Maning, Katie Anne Mccrink, Celina M. Pollard, Victoria Desimine, Jennifer Ghandour, Arianna Perez, Natalie Cora, Krysten E. Ferraino, Barbara Parker, Ava Brill, Beatrix Aukszi, Anastasios Lymperopoulos

Chemistry and Physics Faculty Articles

Aldosterone (Aldo), when overproduced, is a cardiotoxic hormone underlying heart failure and hypertension. Aldo exerts damaging effects via the mineralocorticoid receptor (MR) but also activates the antiapoptotic G protein-coupled estrogen receptor (GPER) in the heart. G protein-coupled receptor (GPCR)-kinase (GRK)-2 and -5 are the most abundant cardiac GRKs and phosphorylate GPCRs as well as non-GPCR substrates. Herein, we investigated whether they phosphorylate and regulate cardiac MR and GPER. To this end, we used the cardiomyocyte cell line H9c2 and adult rat ventricular myocytes (ARVMs), in which we manipulated GRK5 protein levels via clustered regularly interspaced short palindromic repeats (CRISPR)/Cas9 and …

Predicting The Properties Of Materials And Biomolecules With Computer Modeling, Gladys Greene, Yao Houndonougbo

2020 Symposium Posters

Abstract:

The advance of theoretical chemistry methods and the increase in computing power have resulted in the frequent use of computer in chemistry, material science, and biology. Zeolitic imidazole frameworks (ZIFs) are a subclass of MOFs which are materials that are made by coordinating transition metal ions to organic ligands to form porous network structures. We have performed Gibbs ensemble Monte Carlo simulations to study the equilibrium selectivity for an equimolar mixture of CO₂ /CH₄ in ZIF-93 at 298K and for pressures up to 80 bar. The results of the simulations revealed the role of pressure in the …

Sulfur Dioxide From The Atmospheric Chemistry Experiment Satellite, Doug Cameron

College of Sciences Posters

The version 4.0 dataset from the Atmospheric Chemistry Experiment – Fourier Transform Spectrometer (ACE-FTS) on SCISAT, released in March of 2019, has sulfur dioxide (SO₂) volume mixing ratio (VMR) profiles as a routine data product. From this dataset, global SO₂ distributions between the altitudes of 10.5 km and 23.5 km are analyzed. The global distribution of all SO₂ VMR data by altitude is broken down into 30° and 5° latitude zones. Seasonality of the global SO₂ distribution is explored. Volcanic SO₂ plumes are isolated in the dataset and compared with extinction data from the …

Periodic Table Club, Makayla Gill, Kailynn Jensen

Honors Program: Expanded Learning Clubs

This club is dedicated to teaching the generation of future scientists the periodic table. This is designed to be a unique take on a STEM club that uses the periodic table as a backbone for a solid foundation in chemistry.

Synthesis And Molecular Mechanics Study Of Platinum Triamine Complex With N-Acetyl-L-Methionine And Guanosine 5’Monophosphate, Nitin Tanajirao Katare

Masters Theses & Specialist Projects

Cisplatin and its analogues have been used and tested over decades for cancer treatment, but because of the serious side effects, it is important to find ways to overcome those side effect by synthesizing a novel platinum molecule. We have synthesized triamine complex and conducted its reaction with biomolecules such as 5’GMP and Methionine in the lab as well as conducted molecular mechanics (MM). MM methods are used for predicting and designing new structures and properties, and to model geometries of small molecules. MM and dynamics calculations have been used to study the 9 Ethylguanine and N-Ac-Lmethionine complexes with platinum …

To Probe Full And Partial Activation Of Human Peroxisome Proliferator-Activated Receptors By Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations., Holli-Joi Sullivan, Xiaoyan Wang, Shaina Nogle, Siyan Liao, Chun Wu

College of Science & Mathematics Departmental Research

Chiglitazar is a promising new-generation insulin sensitizer with low reverse effects for the treatment of type II diabetes mellitus (T2DM) and has shown activity as a nonselective pan-agonist to the human peroxisome proliferator-activated receptors (PPARs) (i.e., full activation of PPARγ and a partial activation of PPARα and PPARβ/δ). Yet, it has no high-resolution complex structure with PPARs and its detailed interactions and activation mechanism remain unclear. In this study, we docked chiglitazar into three experimentally resolved crystal structures of hPPAR subtypes, PPARα, PPARβ/δ, and PPARγ, followed by 3 μs molecular dynamics simulations for each system. Our MM-GBSA binding energy calculation …

Organic Waste Compounds In Butte Area Surface Waters, Deliliah Friedlander

Graduate Theses & Non-Theses

As human dependence on pharmaceuticals and household products containing a broad variety of organic compounds increases, so does the discharge of residual components of these compounds into surface and groundwaters. Organic wastewater chemicals (OWCs) result when human or animal discharge appears in the environment through a variety of waste disposal mechanisms. Historically environmental standards for organic wastewater chemicals have not been a concern when compared to biological hazards, metal contamination, acid/base hazards and radioactive hazards. At present, the U.S. Environmental Protection Agency (EPA) does not have standards for organic wastewater chemicals for surface waters; it is imperative that research be …

Mercury And Other Trace Metal Analysis In Bat Guano, Amanda Lee Houchens

Masters Theses & Specialist Projects

Heavy metal pollution in the environment pose risks to ecosystems and the populations that reside in them. Mercury, lead, and cadmium negatively impact humans by way of neurological disorders, various cancers, and damage the reproductive organs, kidneys, and lungs. Bats have been studied as a bioindicator species to identify possibly elevated levels of these metals in the environment. Previous studies have identified correlation between metal concentrations within bat tissues and fur. Many bat species are endangered or at risk due to white-nose syndrome so collection of tissues and fur for analysis can impose stress on bat colonies. This study investigates …

An Analysis Of Factors Influencing Chemistry Students’ Choice Of Major And Career, Jennifer Marie Ribble

Masters Theses

In recent years there has been a push to increase the number of STEM graduates in the United States in order for the nation to retain its position as a global leader in the sciences. If educators are to address recruitment and attrition issues in STEM fields it is important to understand student perspectives related to choosing both a major and a career in chemistry. The present study explores the decision-making process students utilize to choose chemistry as a major and as a career, their perception of what careers are available to someone with a degree in chemistry and what …

Senior Project: An Investigative Study Into The Bacterial Contamination Of Little Black Creek, Margaret I. Brenneman

Honors Projects

An investigation of Escherichia coli concentrations in a west Michigan stream was conducted to determine sources of fecal contamination that impact water quality. Little Black Creek (LBC) is located in Muskegon County and discharges into Lake Michigan at the P.J. Hoffmaster Campground Beach. Often referred to as an “indicator bacteria,” water contaminated with E. coli has a high probability to contain other enteric pathogens as well. Beach water testing in 2020 using Colilert-18 methods revealed E. coli levels of 579 cfu/100mL in the creek discharge area that exceeded total body contact criteria of 300 cfu/100mL. A follow-up study of the …