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Toward Mass Spectrometry Imaging In The Metabolomics Scale: Increasing Metabolic Coverage Through Multiple On-Tissue Chemical Modifications, Maria Emilia Dueñas, Evan A. Larson, Young Jin Lee 2019 Iowa State University

Toward Mass Spectrometry Imaging In The Metabolomics Scale: Increasing Metabolic Coverage Through Multiple On-Tissue Chemical Modifications, Maria Emilia Dueñas, Evan A. Larson, Young Jin Lee

Chemistry Publications

Exploring the metabolic differences directly on tissues is essential for the comprehensive understanding of how multicellular organisms function. Mass spectrometry imaging (MSI) is an attractive technique toward this goal; however, MSI in metabolomics scale has been hindered by multiple limitations. This is most notable for single cell level high-spatial resolution imaging because of the limited number of molecules in small sampling size and the low ionization yields of many metabolites. Several on-tissue chemical derivatization approaches have been reported to increase MSI signals of targeted compounds, especially in matrix-assisted laser desorption/ionization (MALDI)- MSI. Herein, we adopt a combination of chemical ...


Using Molecular Dynamics To Study Qs21 Interactions And Penetration Of Lipid-Cholesterol Bilayers, Sarai Guerrero, Mikko Karttunen 2019 The University of Western Ontario

Using Molecular Dynamics To Study Qs21 Interactions And Penetration Of Lipid-Cholesterol Bilayers, Sarai Guerrero, Mikko Karttunen

Western Research Forum

Saponins have been used as adjuvant agents for decades in vaccines and therapies, but none are as well studied or heavily used as QS-21. This achievement is notwithstanding the fact that QS-21 usage is limited by its stability, toxicity, and scarcity. These shortcomings have only pushed researchers to develop and experiment with artificial recreations of the saponin to harness its unique benefits. A considerable number of research hours have been poured into this topic, but like QS-21 there is a shortcoming here as well. The number of articles that look at QS-21 interactions with the bilayer or the conditions under ...


Non-Traditional Metallation Of Metallothioneins With Xenobiotic Therapeutic Metals, Daisy L. Wong 2019 The University of Western Ontario

Non-Traditional Metallation Of Metallothioneins With Xenobiotic Therapeutic Metals, Daisy L. Wong

Electronic Thesis and Dissertation Repository

The rise of the Anthropocene has seen more global pollution than before in history. With the explosion of consumer electronics in the last half century, the rise of metal pollution from their extraction and disposal results in the unnatural introduction of heavy and rare metals into the ecosystem. Organisms have a metal defense protein, metallothionein, which has multiple roles in essential metal regulation and protection against minimal toxic metal exposure. However, these modern heavy metals prominent in electronics are not found biologically and their interactions in the body are generally unknown. Some of these metals are employed as therapeutic agents ...


Isotopically-Resolved Neutron Cross Sections As Probe Of The Nuclear Optical Potential, Cole Davis Pruitt 2019 Washington University in St. Louis

Isotopically-Resolved Neutron Cross Sections As Probe Of The Nuclear Optical Potential, Cole Davis Pruitt

Arts & Sciences Electronic Theses and Dissertations

Neutron scattering experiments provide direct access to the forces experienced by nucleons in the nuclear environment. Due to the experimental difficulty of cross section measurements with neutrons, isotopically-resolved neutron scattering cross sections are sorely needed as inputs for many nuclear models. This dissertation presents the results from a campaign of isotope-specific neutron total cross section measurements on 16,18O, 58,64Ni, 112,124Sn, and 103Rh from 3-450 MeV and elastic scattering differential cross section measurements on 112,nat,124Sn at 11 and 17 MeV. Equipped with these new data and with computational improvements to the Dispersive Optical Model (DOM), we ...


Obscurin Is A Semi-Flexible Molecule In Solution, Jacob Whitley 2019 James Madison University

Obscurin Is A Semi-Flexible Molecule In Solution, Jacob Whitley

Senior Honors Projects, 2010-2019

Obscurin, a giant modular cytoskeletal protein, is comprised mostly of tandem immunoglobulin-like (Ig-like) domains. This architecture allows obscurin to connect distal targets within the cell. The linkers connecting the Ig domains are usually short (3-4 residues). The physical effect arising from these short linkers is not known; such linkers may lead to a stiff elongated molecule or, conversely, may lead to a more compact and dynamic structure. In an effort to better understand how linkers affect obscurin flexibility, and to better understand the physical underpinnings of this flexibility, here we study the structure and dynamics of four representative sets of ...


Unravel Allostery Mechanism Through Molecular Dynamic Simulations With Machine Learning Approaches, Hongyu Zhou 2019 Southern Methodist University

Unravel Allostery Mechanism Through Molecular Dynamic Simulations With Machine Learning Approaches, Hongyu Zhou

Chemistry Theses and Dissertations

Allostery is referred to as protein function changes due to external perturbations, and ubiquitous in the living cells. Investigation of the allosteric mechanism is essential for developing drugs or assisting protein engineering. Recently, the population shift model has been proposed to explain the allosteric mechanism. This model emphasizes the importance of conformational distribution in the allostery. In the past several years, I have been continuously working on developing computational methods to explore and quantify protein allostery mechanism. By fully utilizing protein simulation results, several machine learning related methods have been applied to protein systems to investigate the underlying conformational changes ...


Preparation Of Enantioenriched Alkyltin Species And Their Application In Stereospecific Transformations, Glenn O. Ralph 2019 The Graduate Center, City University of New York

Preparation Of Enantioenriched Alkyltin Species And Their Application In Stereospecific Transformations, Glenn O. Ralph

Dissertations, Theses, and Capstone Projects

Organometallic reagents containing the tin-carbon bond are used extensively in modern synthetic chemistry for the formation of new bonds to carbon. Over recent decades, transition metal catalyzed cross coupling reactions between two C(sp2) centers have been widely developed. However, the introduction of a C(sp3) center complicates the catalytic cycle, and opens unproductive chemical pathways which lead to isomerization, elimination, and racemization. Our lab has developed a modified-Stille reaction to combat the deleterious effects of β-hydride elimination. Our protocol enables unactivated 2° alkyl organotin nucleophiles to undergo efficient cross coupling reactions with C(sp2) electrophiles, avoiding ...


Using Green Emitting Ph-Responsive Nanogels To Report Environmental Changes Within Hydrogels: A Nanoprobe For Versatile Sensing, Mingning Zhu, Dongdong Lu, Shanglin Wu, Qing Lian, Wenkai Wang, L. Andrew Lyon, Weiguang Wang, Paulo Bártolo, Brian R. Saunders 2019 University of Manchester

Using Green Emitting Ph-Responsive Nanogels To Report Environmental Changes Within Hydrogels: A Nanoprobe For Versatile Sensing, Mingning Zhu, Dongdong Lu, Shanglin Wu, Qing Lian, Wenkai Wang, L. Andrew Lyon, Weiguang Wang, Paulo Bártolo, Brian R. Saunders

Engineering Faculty Articles and Research

Remotely reporting the local environment within hydrogels using inexpensive laboratory techniques has excellent potential to improve our understanding of the nanometer-scale changes that cause macroscopic swelling or deswelling. Whilst photoluminescence (PL) spectroscopy is a popular method for such studies this approach commonly requires bespoke and time-consuming synthesis to attach fluorophores which may leave toxic residues. A promising and more versatile alternative is to use a pre-formed nanogel probe that contains a donor/acceptor pair and then “dope” that into the gel during gel assembly. Here, we introduce green-emitting methacrylic acid-based nanogel probe particles and use them to report the local ...


The Forensic Analysis Of Skin-Safe Stamp Pad Inks, Swetha Rajagopal 2019 CUNY John Jay College

The Forensic Analysis Of Skin-Safe Stamp Pad Inks, Swetha Rajagopal

Student Theses

Skin-safe stamp pad inks are currently being used at locations such as clubs, zoos and other events with the purpose of stamping individuals that visit the location. This is done in an attempt to monitor the number and activity of visitors. Ink manufacturing companies generally tend to experiment with a number of different combinations of the different components of ink, in order to obtain desirable properties. The combinations are usually proprietary and that very nature of the inks ends up making them, possibly unique and individual. The analysis, identification and possible individualization of the chemical composition of these inks could ...


Computational Studies Of Small Molecule Activation In Catylsis And Green Chemistry, Alexa N. Griffith Ms. 2019 University of Tennessee, Knoxville

Computational Studies Of Small Molecule Activation In Catylsis And Green Chemistry, Alexa N. Griffith Ms.

Chancellor’s Honors Program Projects

No abstract provided.


The Effects Of Ph On The Kinetics Of The Follow-Up Reaction Of Dopamine O-Quinone, Cyril Fong, Ziming Dong 2019 University of San Francisco

The Effects Of Ph On The Kinetics Of The Follow-Up Reaction Of Dopamine O-Quinone, Cyril Fong, Ziming Dong

Creative Activity and Research Day - CARD

The electrochemical studies of dopamine have been conducted for many years due to dopamine’s importance as a neurotransmitter and its function in daily life for individuals. Dopamine undergoes electrochemical redox reactions in which the different products can be detected by cyclic voltammetry.3 The focus of the experiments was to determine the pH range at which dopamine o-quinone would undergo cyclization as well as the relationship between the rate of cyclization as pH in the physiological range. The measurements were taken using a gold working electrode vs. a Ag/AgCl (1 M KCl) reference electrode. It was observed that ...


A Comparative Study Of Cryoballoon, Radiofrequency, And Laser Ablations For The Treatment Of Atrial Fibrillation, Amanda Croft 2019 Western Michigan University

A Comparative Study Of Cryoballoon, Radiofrequency, And Laser Ablations For The Treatment Of Atrial Fibrillation, Amanda Croft

Honors Theses

Atrial fibrillation (AF) is both a prevalent and life debilitating arrhythmia. It presents in the form of chronic fatigue, strokes, palpitations, and tachycardia. There is currently a wide variety of treatment options including antiarrhythmic drugs and procedures such as cardioversions. Unfortunately, the medical field offers few long-term solutions. Catheter ablations, however, are promising technology whose technological advancement is shedding light on a real AF solution. This study explores the safety and efficacy of three major ablation techniques: cryoballoon, radiofrequency, and laser ablation. This comparative study investigates the occurrence rates of complications such as groin hematomas, thromboembolic events, and phrenic nerve ...


Nanogels And Microgels: From Model Colloids To Applications, Recent Developments, And Future Trends, Mattias Karg, Andrij Pich, Thomas Hellweg, Todd Hoare, L. Andrew Lyon, J. J. Crassous, Daisuke Suzuki, Rustam A. Gumerov, Stefanie Schneider, Igor I. Potemkin, Walter Richtering 2019 Heinrich-Heine-University

Nanogels And Microgels: From Model Colloids To Applications, Recent Developments, And Future Trends, Mattias Karg, Andrij Pich, Thomas Hellweg, Todd Hoare, L. Andrew Lyon, J. J. Crassous, Daisuke Suzuki, Rustam A. Gumerov, Stefanie Schneider, Igor I. Potemkin, Walter Richtering

Engineering Faculty Articles and Research

Nanogels and microgels are soft, deformable, and penetrable objects with an internal gel-like structure that is swollen by the dispersing solvent. Their softness and the potential to respond to external stimuli like temperature, pressure, pH, ionic strength, and different analytes make them interesting as soft model systems in fundamental research as well as for a broad range of applications, in particular in the field of biological applications. Recent tremendous developments in their synthesis open access to systems with complex architectures and compositions allowing for tailoring microgels with specific properties. At the same time state-of-the-art theoretical and simulation approaches offer deeper ...


Monitoring Transverse Relaxation Times Of Kerosene-Adulterated Diesel Using Low-Field Nuclear Magnetic Resonance Spectroscopy, Tristen Rumbaugh 2019 Harrisburg University of Science and Technology

Monitoring Transverse Relaxation Times Of Kerosene-Adulterated Diesel Using Low-Field Nuclear Magnetic Resonance Spectroscopy, Tristen Rumbaugh

Experiential Learning Projects

Time-domain nuclear magnetic resonance spectroscopy (TD-NMR) and low-field nuclear magnetic resonance spectroscopy (LF-NMR) are different techniques that vary in the range of magnetic field strengths that they use, which is a determining factor for the type of analysis that can be done. In this study, LF-NMR was used to perform a time-domain analysis of petroleum products, diesel and kerosene. This is a type of analysis which is typically performed using TD-NMR. Diesel and kerosene are two petroleum products that have different characteristics such as viscosity, boiling point, and hydrocarbon length. Diluting, or adulterating, diesel fuels with kerosene is a common ...


Drug Improvement And Design Involving G-Protein Coupled Receptors, Gabriel Saliba 2019 Taylor University

Drug Improvement And Design Involving G-Protein Coupled Receptors, Gabriel Saliba

Student Scholarship: Chemistry

No abstract provided.


Dentin Biomodification Potency Of Proanthocyanidins, David J. Ryker 2019 Taylor University

Dentin Biomodification Potency Of Proanthocyanidins, David J. Ryker

Student Scholarship: Chemistry

No abstract provided.


A Chemical Overview Of Opioid Receptors And Their Agonists, Noah Kuszak 2019 Taylor University

A Chemical Overview Of Opioid Receptors And Their Agonists, Noah Kuszak

Student Scholarship: Chemistry

This work is a brief overview of the three main opioid receptors and some current research of the ways we can change the agonists and how they affect the opioid receptor pathway.


Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, Daniel Coyle 2019 La Salle University

Ligand-Protein Binding Of Cantharidin And Norcantharidin On Hsf1: A Docking Study, Daniel Coyle

HON499 projects

Previous research provides experimental evidence that cantharidin acts as an inhibitor of HSF1 in cancer cells whereas the similar norcantharidin exhibits no inhibitory activity on HSF1. This computational study utilized Autodock to suggest both binding site(s) and binding energies of cantharidin and norcantharidin on HSF1. This study found cantharidin to consistently bind stronger than norcantharidin in the same area on HSF1 when assuming a rigid protein structure.


Ruthenium-Catalyzed Ring-Opening/Ring-Closing Metathesis Polymerization, Christopher Elkhal 2019 University of Portland

Ruthenium-Catalyzed Ring-Opening/Ring-Closing Metathesis Polymerization, Christopher Elkhal

Honors Projects

Polymerization reactions, which create a repeating chain of subunits, are crucial in the development and understanding of many essential materials and biological molecules. This research focuses on the mechanism of a polymerization reaction of monomers containing a cycloalkene and alkyne, which rearrange into a diene subunit under the influence of a ruthenium-based catalyst. This research examines why some monomers successfully polymerize while other similar monomers fail. Computational chemistry techniques (density functional theory) are used to study the mechanism and reactivity of each monomer. Our results show that the productive polymerization reaction competes with a side-reaction in which the catalyst reacts ...


Deswelling Induced Morphological Changes In Dual Ph And Temperature Responsive Ultra-Low Crosslinked Poly (N-Isopropyl Acrylamide)-Co-Acrylic Acid Microgels, Molla R. Islam, Maddie Tumbarello, L. Andrew Lyon 2019 Chapman University

Deswelling Induced Morphological Changes In Dual Ph And Temperature Responsive Ultra-Low Crosslinked Poly (N-Isopropyl Acrylamide)-Co-Acrylic Acid Microgels, Molla R. Islam, Maddie Tumbarello, L. Andrew Lyon

Engineering Faculty Articles and Research

Poly(N-isopropylacrylamide) microgels prepared without exogenous cross-linker are extremely “soft” as a result of their very low cross-linking density, with network connectivity arising only from the self-crosslinking of pNIPAm chains. As a result of this extreme softness, our group and others have taken interest in using these materials in a variety of bioengineering applications, while also pursuing studies of their fundamental properties. Here, we report deswelling triggered structural changes in poly(N-isopropylacrylamide-co-acrylic acid) (ULC10AAc) microgels prepared by precipitation polymerization. Dynamic light scattering suggests that the deswelling of these particles not only depends on the collapse of ...


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