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Articles 1 - 30 of 288
Full-Text Articles in Chemistry
On The Side And Angle Mixtures Expressed By Triangles: Phase Diagrams Based On Intensive State Properties, Daniel Graham
On The Side And Angle Mixtures Expressed By Triangles: Phase Diagrams Based On Intensive State Properties, Daniel Graham
Chemistry: Faculty Publications and Other Works
This is a lecture packet focused on the side and angle mixtures of structures at the center of the planar geometry universe. The intensive states of triangles are charted with the help of phase diagrams—long-standing tools in chemical thermodynamics and materials science. The intended audience consists of students and teachers—college and high school—seeking fresh perspectives, projects, and discussion topics surrounding age-old systems.
On The Side And Angle Mixtures Expressed By Triangles: Phase Diagrams Based On Intensive State Properties, Daniel Graham
On The Side And Angle Mixtures Expressed By Triangles: Phase Diagrams Based On Intensive State Properties, Daniel Graham
Chemistry: Faculty Publications and Other Works
This is a lecture packet focused on the side and angle mixtures of structures at the center of the planar geometry universe. The intensive states of triangles are charted with the help of phase diagrams—long-standing tools in chemical thermodynamics and materials science. The intended audience consists of students and teachers—college and high school—seeking fresh perspectives, projects, and discussion topics surrounding age-old systems.
On Message Encryption And Enhanced Security Using Protein Structure Information, Daniel Graham
On Message Encryption And Enhanced Security Using Protein Structure Information, Daniel Graham
Chemistry: Faculty Publications and Other Works
This is a lecture packet focused on several well-established encryption procedures. Included is a discussion of security enhancements brought about by incorporating protein structure information into the procedures.
On Heat Engines Having Efficiencies That Degrade With Every Cycle That Are Nonetheless Reversible: The Wonders Of Hilbert Curves In The Pressure-Volume Plane, Daniel Graham
Chemistry: Faculty Publications and Other Works
Heat engines are cornerstones in classical thermodynamics, not to mention fixtures of everyday life. As everyone knows, real heat engines are rife with sources of irreversibility, and, in turn, have efficiencies that degrade over time. Here we chart a classical heat engine whose efficiency degrades with every cycle, but maintains perfect reversibility nonetheless. There are no paradoxes in play due to the inviolability of the thermodynamic laws. Rather the engine operates transparently according to Hilbert curves that fill the pressure-volume plane. The assembly of the curves is iterative and digital whereby no information is lost over every cycle.
The Influence Of Defects: Oxidation Of Non-Planar Transition Metal Model Catalysts, Maxwell Gillum
The Influence Of Defects: Oxidation Of Non-Planar Transition Metal Model Catalysts, Maxwell Gillum
Dissertations
Metal-catalyzed oxidation reactions are a major application of heterogeneous catalysis and are a widely applied synthetic route for the production of chemicals and reagents essential to modern society. However, as the intricacies of heterogeneous surface catalysis are slowly being unraveled, minute details of the catalytic environment have been revealed to play outsized roles in the catalytic activity of the surface. The experiments herein further investigate the interplay between surface geometry and the formation oxygen-induced surface structures. Understanding how defects influence surface reactivity is a necessary step in gaining the ability to accurately model heterogeneous catalytic environments. Two different aspects of …
Colloidal Hot-Injection Synthesis Of Cubse2 Nanocrystals: Tetragonal Chalcogenide Templates For Superionic Lithiation Pathways, Yunhao Xu, Niket Powar, Kelly Zervos, Isabella Campbell, Simran Choudhary, Layan Al-Khaled, Progna Banerjee
Colloidal Hot-Injection Synthesis Of Cubse2 Nanocrystals: Tetragonal Chalcogenide Templates For Superionic Lithiation Pathways, Yunhao Xu, Niket Powar, Kelly Zervos, Isabella Campbell, Simran Choudhary, Layan Al-Khaled, Progna Banerjee
Chemistry: Faculty Publications and Other Works
Copper boron selenides represent a previously unexplored class of materials with tetragonal structural symmetries and bonding chemistries potentially relevant to lithium-ion conduction. In this work, the first colloidal synthesis of nanocrystalline copper boron selenides is reported, enabling access to nanocrystals with reaction times shown as the synthetic knob to control composition and morphology. Copper boron selenide nanocrystals are synthetically designed as precursors for lithiation reactions aimed at probing structural evolution and ionic mobility pathways toward superionic conductors applicable as solid electrolytes in lithium-ion batteries. Postsynthetic lithiation studies under ambient conditions reveal a series of phase transformations and morphological changes, which …
Enzymatic Characterization Of Bacterial Enzymes And Inhibitors As Potential Antibiotics With New Mechanisms Of Action, Emma Helene Kelley
Enzymatic Characterization Of Bacterial Enzymes And Inhibitors As Potential Antibiotics With New Mechanisms Of Action, Emma Helene Kelley
Dissertations
Bacteria have become increasingly resistant to antibiotics, therefore there is an urgent need for new drug classes of antibiotics to help fight antibiotic infections. To this end, our research is focused on inhibitors of dizinc metalloenzymes N-succinyl-L,L-diaminopimelic acid desuccinylase (DapE), an enzyme in the lysine biosynthesis pathway, N-acetyl-L-ornithine deacetylase enzyme (ArgE), an enzyme in the arginine biosynthesis pathway, and sodium-dependent NADH: ubiquinone oxidoreductase (Na+-NQR) enzyme, a respiratory complex enzyme as promising drug targets. DapE, ArgE, and Na+-NQR and are only present in bacteria, including ESKAPE pathogens that can cause potentially deadly infections, thus inhibitors of DapE, ArgE, and Na+-NQR offer …
Development Of Novel Force Fields For Metal Ions, Madelyn Smith
Development Of Novel Force Fields For Metal Ions, Madelyn Smith
Dissertations
Many biological proteins require the presence of a metal ion in order to properly function. However, metal ions’ complex nature charge poses several challenges to accurately and efficiently simulate computationally. For example, metal ions can exhibit multiple oxidation states, electronic state degeneracy, flexible coordination numbers, and significant polarization effects. To address these problems, this dissertation aims to enhance force fields for modeling metal ions in molecular dynamics simulations. First, a comprehensive set of van der Waals radii for metal ions is derived, demonstrating the importance of using physically meaningful parameters in force fields. Second, a comprehensive set of atomic and …
The Impact Of Substrate Structure And Catalyst Identity On The Lewis-Acid Catalyzed Carbonyl-Olefin Metathesis Reaction, Cory William Schneider
The Impact Of Substrate Structure And Catalyst Identity On The Lewis-Acid Catalyzed Carbonyl-Olefin Metathesis Reaction, Cory William Schneider
Dissertations
The formation of carbon-carbon double bonds is one of the most important transformations in organic chemistry, as they are integral to the structural scaffold of many organic molecules. Thus, the development and understanding of reactions that form such bonds is crucial. Lewis-acid catalyzed carbonyl-olefin metathesis is one such reaction. Like many others, this reaction is sensitive to both the identity of the catalyst, as well as the structure of the substrate. In this dissertation, I present empirical and theoretical works investigating how the catalyst identity and the substrate direct the reactivity of the Lewis-acid catalyzed carbonyl-olefin metathesis reaction.
Development And Benchmark Of Polarizable Models For Ions, Luke Landry
Development And Benchmark Of Polarizable Models For Ions, Luke Landry
Dissertations
Metalloproteins are ubiquitous in biology, playing crucial roles in diverse processes. Meanwhile, molecular simulations have become an important tool in scientific research. To accurately simulate metalloprotein systems, accounting for polarization and charge transfer effects is required. The fluctuating charge (FQ) model can effectively simulate the charge transfer effect, but the existing models often lack specificity for metalloproteins. In our research, a tailored FQ model for zinc-containing metalloproteins, leveraging the extended charge equilibration (EQeq) scheme, was introduced. CM5 charges were used as the target in our model parameterization, which offers advantages over RESP/CHELPG charges. Most notably, CM5 charges hold independence over …
Synthetic Assembly Of Antibacterial Agents And Metal Chelating Ligands, Zachary Joseph Liveris
Synthetic Assembly Of Antibacterial Agents And Metal Chelating Ligands, Zachary Joseph Liveris
Dissertations
The exploitation of chemical synthesis exemplifies the notion of bridging both innovation and curiosity for the strategic assembly of sophisticated molecular infrastructures. By exerting this continuously evolving and versatile tool, synthesis has been applied in the development and influence of a myriad of ligands, biological probes, and persists to direct pharmaceutical innovation and modern medicine alike. Since pathogenic multidrug-resistant (MDR) microbial strains remain to be a persistent threat to both clinical healthcare and society, the need to develop selective and efficacious antibacterial agents that can impede microbe pathogenicity and regulate cellular mortality is paramount. In contrast to pharmaceutical development, organic …
Biochemical And Structural Analysis Of The Bacterial Enzyme Succinyl-Diaminopimelate Desuccinylase (Dape) From Acinetobacter Baumannii, Emma H. Kelley, George Minasov, Katherine Konczak, Ludmilla Shuvalova, Joseph S. Brunzelle, Shantanu Shukla, Megan Beulke, Teerana Thabthimthong, Ken W. Olsen, Nicole L. Inniss, Karla Jf Satchell, Daniel P. Becker Ph.D.
Biochemical And Structural Analysis Of The Bacterial Enzyme Succinyl-Diaminopimelate Desuccinylase (Dape) From Acinetobacter Baumannii, Emma H. Kelley, George Minasov, Katherine Konczak, Ludmilla Shuvalova, Joseph S. Brunzelle, Shantanu Shukla, Megan Beulke, Teerana Thabthimthong, Ken W. Olsen, Nicole L. Inniss, Karla Jf Satchell, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
There is an urgent need for new antibiotics given the rise of antibiotic resistance, and succinyl-diaminopimelate desuccinylase (DapE, E.C. 3.5.1.18) has emerged as a promising bacterial enzyme target. DapE from Haemophilus influenzae (HiDapE) has been studied and inhibitors identified, but it is essential to explore DapE from different species to assess selective versus broad-spectrum therapeutics. We have determined the structure of DapE from the ESKAPE pathogen Acinetobacter baumannii (AbDapE) and studied inhibition by known inhibitors of HiDapE. AbDapE is inhibited by captopril and sulfate comparable to HiDapE, but AbDapE was not significantly …
Cyclobutanone Inhibitors Of Diaminopimelate Desuccinylase (Dape) As Potential New Antibiotics, Thahani Shifna Habeeb Mohammad, Emma H. Kelley, Cory T. Reidl Dr., Katherine Konczak, Megan Beulke, Janielle Javier, Ken W. Olsen, Daniel P. Becker Ph.D.
Cyclobutanone Inhibitors Of Diaminopimelate Desuccinylase (Dape) As Potential New Antibiotics, Thahani Shifna Habeeb Mohammad, Emma H. Kelley, Cory T. Reidl Dr., Katherine Konczak, Megan Beulke, Janielle Javier, Ken W. Olsen, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
Based on our previous success in using cyclobutanone derivatives as enzyme inhibitors, we have designed and prepared a 37-member library of α-aminocyclobutanone amides and sulfonamides, screened for inhibition of the bacterial enzyme diaminopimelate desuccinylase (DapE), which is a promising antibiotic target, and identified several inhibitors with micromolar inhibitory potency. Molecular docking suggests binding of the deprotonated hydrate of the strained cyclobutanone, and thermal shift analysis with the most potent inhibitor (3y, IC50 = 23.1 µM) enabled determination of a Ki value of 10.2 +/− 0.26 µM and observed two separate Tm values for H. influenzae DapE (HiDapE).
Enrichment Of Polycyclic Aromatic Hydrocarbon Metabolizing Microorganisms On The Oral Mucosa Of Tobacco Users, James V. Defrancesco, Lin Tao, M Paul Chiarelli, Sylvia Pavlova, Antonia Kolokythas, Joel Schwartz, Benjamin Salameh, Stefan J. Green, Guy Adami
Enrichment Of Polycyclic Aromatic Hydrocarbon Metabolizing Microorganisms On The Oral Mucosa Of Tobacco Users, James V. Defrancesco, Lin Tao, M Paul Chiarelli, Sylvia Pavlova, Antonia Kolokythas, Joel Schwartz, Benjamin Salameh, Stefan J. Green, Guy Adami
Chemistry: Faculty Publications and Other Works
Certain soil microbes resist and metabolize polycyclic aromatic hydrocarbons (PAHs). The same is true for a subset of skin microbes. In the human mouth, oral microbes have the potential to oxidize tobacco PAHs, thereby increasing these chemicals' ability to cause cancer of adjacent epithelium. We hypothesized that we could identify, in smokers, the oral mucosal microbes that can metabolize PAH. We isolated bacteria and fungi that survived long-term in minimal media with PAHs as the sole carbon source, under aerobic conditions, from the oral mucosa in 17 of 26 smokers and two of 14 nonsmokers. Of bacteria genera that survived …
Interactions Of Lewis Acids And Carbonyls In The Presence Of Ligands Or Additives: How Solution Behavior Differs And The Implication On Catalytic Systems, Sophi Rose Todtz
Interactions Of Lewis Acids And Carbonyls In The Presence Of Ligands Or Additives: How Solution Behavior Differs And The Implication On Catalytic Systems, Sophi Rose Todtz
Dissertations
Lewis acids have proven extremely valuable to the field of organic synthesis. Their diverse application in reactions of carbonyl-containing substrates has caused a multitude of efforts towards characterization of solution interactions between Lewis bases and Lewis acids. Though Lewis initially described a 1:1 interaction between one acid and one base, our lab has previously employed in-situ IR spectroscopy to characterize 2:1, 3:1, and 4:1 solution structures under catalytic conditions. These insights have played a critical role in our understanding of catalyst behavior in carbonyl-containing systems, allowing us to describe byproduct inhibition in the carbonyl-olefin metathesis mechanism. The research presented in …
Design And Synthesis Of N-Succinyl-L,L-2.6-Diaminopimelic Acid Desuccinylase Inhibitors As Potential Novel Antibiotics, Thomas Dipuma
Design And Synthesis Of N-Succinyl-L,L-2.6-Diaminopimelic Acid Desuccinylase Inhibitors As Potential Novel Antibiotics, Thomas Dipuma
Master's Theses
N-Succinyl-L,L-2,6-Diaminopimelic Acid Desuccinylase (DapE) is a bacterial enzyme located in the lysine biosynthetic pathway of all Gram-negative and most Gram-positive species of bacteria including the notorious ESKAPE pathogens, or pathogenic strains of bacteria that have developed significant levels of resistance to currently available antibiotics. As a means to combat this challenge of growing antimicrobial resistance, we have identified the bacterial enzyme DapE as a conserved, novel enzymate target within these resistant bacterial strains,as DapE is responsible for the production of m-DAP and lysine which are ultimately employed in bacterial cell wall synthesis. The overall aim of this research is to …
Synthesis And Characterization Of The N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase (Dape) Alternate Substrate Analog N,N-Dimethyl-L,L-Sdap, Zachary J. Liveris, Emma H. Kelley, Emma Simmons, Katherine Konczak, Marlon Lutz Jr., Miguel Ballicora, Ken W. Olsen, Daniel P. Becker Ph.D.
Synthesis And Characterization Of The N-Succinyl-L,L-Diaminopimelic Acid Desuccinylase (Dape) Alternate Substrate Analog N,N-Dimethyl-L,L-Sdap, Zachary J. Liveris, Emma H. Kelley, Emma Simmons, Katherine Konczak, Marlon Lutz Jr., Miguel Ballicora, Ken W. Olsen, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
Growing antibiotic resistance by pathogenic bacteria has led to a global crisis. The bacterial enzyme N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) provides a very attractive target for the discovery of a new class of antibiotics, as it resides exclusively in many pathogenic bacterial strains and is a key enzyme in the lysine biosynthetic pathway. This pathway is responsible for the production of lysine as well as meso-diaminopimelate (m-DAP), both of which are required for peptidoglycan cell-wall synthesis, and lysine for peptide synthesis. The enzyme DapE catalyzes the hydrolysis of N-succinyl-l,l-diaminopimelic acid (l,l-SDAP) to succinate and l,l-diaminopimelic …
A Critical Inter-Subunit Interaction For The Transmission Of The Allosteric Signal In The Agrobacterium Tumefaciens Adp-Glucose Pyrophosphorylase, Hiral Patel, Gabriela Martinez-Ramirez Ms., Emily Dobrzynski, Alberto A. Iglesias, Dali Liu, Miguel Ballicora
A Critical Inter-Subunit Interaction For The Transmission Of The Allosteric Signal In The Agrobacterium Tumefaciens Adp-Glucose Pyrophosphorylase, Hiral Patel, Gabriela Martinez-Ramirez Ms., Emily Dobrzynski, Alberto A. Iglesias, Dali Liu, Miguel Ballicora
Chemistry: Faculty Publications and Other Works
ADP-glucose pyrophosphorylase is a key regulatory enzyme involved in starch and glycogen synthesis in plants and bacteria, respectively. It has been hypothesized that inter-subunit communications are important for the allosteric effect in this enzyme. However, no specific interactions have been identified as part of the regulatory signal. The enzyme from Agrobacterium tumefaciens is a homotetramer allosterically regulated by fructose 6-phosphate and pyruvate. Three pairs of distinct subunit-subunit interfaces are present. Here we focus on an interface that features two symmetrical interactions between Arg11 and Asp141 from one subunit with residues Asp141 and Arg11 of the neighbor subunit, respectively. Previously, scanning …
Mapping Roles Of Active Site Residues In The Acceptor Site Of The Pa3944 Gcn5-Related N-Acetyltransferase Enzyme, Cillian Variot, Daniel Capule, Xhulio Arolli, Jackson Baumgartner, Cory T. Reidl, Charles Houseman, Miguel Ballicora, Daniel P. Becker Ph.D., Misty L. Kuhn
Mapping Roles Of Active Site Residues In The Acceptor Site Of The Pa3944 Gcn5-Related N-Acetyltransferase Enzyme, Cillian Variot, Daniel Capule, Xhulio Arolli, Jackson Baumgartner, Cory T. Reidl, Charles Houseman, Miguel Ballicora, Daniel P. Becker Ph.D., Misty L. Kuhn
Chemistry: Faculty Publications and Other Works
An increased understanding of how the acceptor site in Gcn5-related N-acetyltransferase (GNAT) enzymes recognizes various substrates provides important clues for GNAT functional annotation and their use as chemical tools. In this study, we explored how the PA3944 enzyme from Pseudomonas aeruginosa recognizes three different acceptor substrates, including aspartame, NANMO, and polymyxin B, and identified acceptor residues that are critical for substrate specificity. To achieve this, we performed a series of molecular docking simulations and tested methods to identify acceptor substrate binding modes that are catalytically relevant. We found that traditional selection of best docking poses by lowest S scores …
Carborane-Containing Hydroxamate Mmp Ligands For The Treatment Of Tumors Using Boron Neutron Capture Therapy (Bnct): Efficacy Without Tumor Cell Entry, Sebastian Flieger, Mao Takagaki, Natsuko Kondo, Marlon Lutz Jr., Yash Gupta, Hiroki Ueda, Yoshinori Sakurai, Graham Moran, Prakasha Kempaiah, Narayan Hosmane, Minoru Suzuki, Daniel P. Becker Ph.D.
Carborane-Containing Hydroxamate Mmp Ligands For The Treatment Of Tumors Using Boron Neutron Capture Therapy (Bnct): Efficacy Without Tumor Cell Entry, Sebastian Flieger, Mao Takagaki, Natsuko Kondo, Marlon Lutz Jr., Yash Gupta, Hiroki Ueda, Yoshinori Sakurai, Graham Moran, Prakasha Kempaiah, Narayan Hosmane, Minoru Suzuki, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
New carborane-bearing hydroxamate matrix metalloproteinase (MMP) ligands have been synthesized for boron neutron capture therapy (BNCT) with nanomolar potency against MMP-2, -9 and -13. New analogs are based on MMP inhibitor CGS-23023A, and two previously reported MMP ligands 1 (B1) and 2 (B2) were studied in vitro for BNCT activity. The boronated MMP ligands 1 and 2 showed high in vitro tumoricidal effects in an in vitro BNCT assay, exhibiting IC50 values for 1 and 2 of 2.04 × 10−2 mg/mL and 2.67 × 10−2 mg/mL, respectively. The relative killing effect of 1 to L-boronophenylalanine (BPA) is …
In Silico Binding Of 2-Aminocyclobutanones To Sars-Cov-2 Nsp13 Helicase And Demonstration Of Antiviral Activity, Thahani S. Habeeb Mohammad, Yash Gupta, Cory T. Reidl, Vlad Nicolaescu, Haley Gula, Ravi Durvasula, Prakasha Kempaiah, Daniel P. Becker Ph.D.
In Silico Binding Of 2-Aminocyclobutanones To Sars-Cov-2 Nsp13 Helicase And Demonstration Of Antiviral Activity, Thahani S. Habeeb Mohammad, Yash Gupta, Cory T. Reidl, Vlad Nicolaescu, Haley Gula, Ravi Durvasula, Prakasha Kempaiah, Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
The landscape of viral strains and lineages of SARS-CoV-2 keeps changing and is currently dominated by Delta and Omicron variants. Members of the latest Omicron variants, including BA.1, are showing a high level of immune evasion, and Omicron has become a prominent variant circulating globally. In our search for versatile medicinal chemistry scaffolds, we prepared a library of substituted α-aminocyclobutanones from an α-aminocyclobutanone synthon (11). We performed an in silico screen of this actual chemical library as well as other virtual 2-aminocyclobutanone analogs against seven SARS-CoV-2 nonstructural proteins to identify potential drug leads against SARS-CoV-2, and more broadly against coronavirus …
Tetrazole-Based Inhibitors Of The Bacterial Enzyme N-Succinyl-L,L-2,6-Diaminopimelic Acid Desuccinylase As Potential Antibiotics, Thomas Dipuma, Teerana Thabthimthong, Emma H. Kelley, Katherine Konczak, Megan Beulke, Claire A. Herbert, Thahani Shifna Habeeb Mohammad, Anna Starus, Boguslaw P. Nocek, Kenneth W. Olsen, Rick C. Holz Prof., Daniel P. Becker Ph.D.
Tetrazole-Based Inhibitors Of The Bacterial Enzyme N-Succinyl-L,L-2,6-Diaminopimelic Acid Desuccinylase As Potential Antibiotics, Thomas Dipuma, Teerana Thabthimthong, Emma H. Kelley, Katherine Konczak, Megan Beulke, Claire A. Herbert, Thahani Shifna Habeeb Mohammad, Anna Starus, Boguslaw P. Nocek, Kenneth W. Olsen, Rick C. Holz Prof., Daniel P. Becker Ph.D.
Chemistry: Faculty Publications and Other Works
Based on a hit from a high-throughput screen, a series of phenyltetrazole amides was synthesized and assayed for inhibitory potency against DapE from Haemophilus influenzae (HiDapE). The inhibitory potency was modest but confirmed, with the most potent analog containing an aminothiazole moiety displaying an IC50 = 50.2 ± 5.0 μM. Docking reveals a potential binding mode wherein the amide carbonyl bridges both zinc atoms in the active site, and the tetrazole forms key hydrogen bonds with Arg330.
Method Development For The Quantification Of Heavy Metals In Biological Matrices And Its Application To Clinical And Environmental Samples, Michelle Catherine Gende
Method Development For The Quantification Of Heavy Metals In Biological Matrices And Its Application To Clinical And Environmental Samples, Michelle Catherine Gende
Dissertations
A three-fold approach was taken to develop a method for the detection of heavy metals in different matrices and had to be performed sequentially. The first was to develop a method capable of quantifying lead in complex matrices by graphite furnace atomic absorption (GFAA). The developed method needed to meet specific analytical requirements, namely, to be robust, sensitive, and accurate. Initially, four different sample preparation methods were explored for the quantification of lead using Escherichia coli (E. coli) as a sample matrix. The sample preparation procedures attempted were acidic dilution, matrix modification, conventional heating digestion, and microwave assisted acid digestion …
Design And Synthesis Of Novel Antibiotics And Anticancer Agents Targeting Pharmaceutically Relevant Enzymes, Sebastian Flieger
Design And Synthesis Of Novel Antibiotics And Anticancer Agents Targeting Pharmaceutically Relevant Enzymes, Sebastian Flieger
Dissertations
Boron neutron capture therapy (BNCT) is a binary radiotherapeutic modality for cancer treatment, in which delivery agents containing 10B atoms are transported into tumor cells and then irradiated with low-energy thermal neutrons. Matrix metalloproteinases (MMPs) are a family of zinc-dependent endopeptidases that are involved in the remodeling and degradation of all components of the extracellular matrix (ECM). Overexpressed levels of MMP activity have been implicated in several disease states including tumor growth and metastasis. We have appended a borane-rich carborane cluster onto MMP-targeting pharmacophores to enable delivery of 10B atoms to a tumor. Herein, we describe the molecular docking experiments …
Velocity Map Images Of Desorbing Oxygen From Sub-Surface States Of Rh(111), Arved C. Dorst, Friedrich Güthoff, Daniel Schauermann, Alec M. Wodtke, Daniel Killelea, Tim Schäfer
Velocity Map Images Of Desorbing Oxygen From Sub-Surface States Of Rh(111), Arved C. Dorst, Friedrich Güthoff, Daniel Schauermann, Alec M. Wodtke, Daniel Killelea, Tim Schäfer
Chemistry: Faculty Publications and Other Works
We combine velocity map imaging (VMI) with temperature-programmed desorption (TPD) experiments to record the angular-resolved velocity distributions of recombinatively-desorbing oxygen from Rh(111). We assign the velocity distributions to desorption from specific surface and sub-surface states by matching the recorded distributions to the desorption temperature. These results provide insight into the recombinative desorption mechanisms and the availability of oxygen for surface-catalyzed reactions.
Cultivating Teacher Expertise In The Landscape Of Green Chemistry: The Development Of Pedagogical Content Knowledge In Beyond Benign’S Lead Teacher Program, Philip Charles Nahlik
Cultivating Teacher Expertise In The Landscape Of Green Chemistry: The Development Of Pedagogical Content Knowledge In Beyond Benign’S Lead Teacher Program, Philip Charles Nahlik
Dissertations
Chemistry Education, Green Chemistry, Pedagogical Content Knowledge, Professional Learning Communities, Sustainability, Teacher Training
Investigation Of Carbon Dioxide Oxidation Reaction Pathways On Rh(111) Via Reflection Absorption Infrared Spectroscopy (Rairs), Elizabeth A. Jamka
Investigation Of Carbon Dioxide Oxidation Reaction Pathways On Rh(111) Via Reflection Absorption Infrared Spectroscopy (Rairs), Elizabeth A. Jamka
Dissertations
CO oxidation, RAIRS, Rh(111), Surface Science, UHV
Site-Directed Mutagenesis Of Serine-72 Reveals The Location Of The Fructose 6-Phosphate Regulatory Site Of The Agrobacterium Tumefaciensadp-Glucose Pyrophosphorylase, Mashael Alghamdi Dr., Rania Ali Z Hussien, Yuanzhang Zheng, Hiral Patel, Matias D. Asencion Diez, Alberto A. Iglesias, Dali Liu, Miguel A. Ballicora
Site-Directed Mutagenesis Of Serine-72 Reveals The Location Of The Fructose 6-Phosphate Regulatory Site Of The Agrobacterium Tumefaciensadp-Glucose Pyrophosphorylase, Mashael Alghamdi Dr., Rania Ali Z Hussien, Yuanzhang Zheng, Hiral Patel, Matias D. Asencion Diez, Alberto A. Iglesias, Dali Liu, Miguel A. Ballicora
Chemistry: Faculty Publications and Other Works
The allosteric regulation of ADP–glucose pyrophosphorylase is critical for the biosynthesis of glycogen in bacteria and starch in plants. The enzyme from Agrobacterium tumefaciens is activated by fructose 6-phosphate (Fru6P) and pyruvate (Pyr). The Pyr site has been recently found, but the site where Fru6P binds has remained unknown. We hypothesize that a sulfate ion previously found in the crystal structure reveals a part of the regulatory site mimicking the presence of the phosphoryl moiety of the activator Fru6P. Ser72 interacts with this sulfate ion and, if the hypothesis is correct, Ser72 would affect the interaction with Fru6P and activation …
Temperature-Resolved Surface Infrared Spectroscopy Of Co On Rh(111) And (2 × 1)-O/Rh(111), Elizabeth A. Jamka, Maxwell Z. Gillum, Christina N. Grytsyshyn-Giger, Faith J. Lewis, Daniel Killelea
Temperature-Resolved Surface Infrared Spectroscopy Of Co On Rh(111) And (2 × 1)-O/Rh(111), Elizabeth A. Jamka, Maxwell Z. Gillum, Christina N. Grytsyshyn-Giger, Faith J. Lewis, Daniel Killelea
Chemistry: Faculty Publications and Other Works
Heterogeneously catalyzed reactions over transition metal surfaces are pillars of chemical industry and account for a significant fraction of the global energy demand. CO oxidation provides insight into the relative reactivity of various oxygenaceous surface phases, and it is necessary to first understand where it binds to the surface and the nature of the local environment to develop robust mechanistic pictures of the reaction. Surface IR spectroscopy is a quantitative technique that also provides information about the binding sites and chemical environments of the adsorbed CO molecules. Here, we report results from a study of CO sticking to clean Rh(111) …
Development Of An Analytical Method For Determination Of Lead And Cadmium In Biological Materials By Gfaas Using Escherichia Coli As Model Substance, Michelle Catherine Gende, Martina Schmeling
Development Of An Analytical Method For Determination Of Lead And Cadmium In Biological Materials By Gfaas Using Escherichia Coli As Model Substance, Michelle Catherine Gende, Martina Schmeling
Chemistry: Faculty Publications and Other Works
In this work, an analytical method was developed for the determination of lead and cadmium in biological samples using graphite furnace atomic absorption spectrometry. Escherichia coli (E. coli) was chosen as model substance for this purpose as it is readily available in most laboratories and can be quickly and easily prepared with a high turnaround rate. Four different sample preparation methods were initially evaluated with respect to percent recovery, limit of detection, and limit of quantification, and the most promising one was developed further. The final process involving microwave assisted digestion of the sample with nitric acid …