Biochemistry, Biophysics, and Structural Biology Commons^™

Relation Between Halogen Bond Strength And Ir And Nmr Spectroscopic Markers, Akhtam Amonov, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of N and O bases of varying electron donor power. The weakest of the XBs display a C–X bond contraction coupled with a blue shift in the associated frequency, whereas the reverse trends occur for the stronger bonds. The best correlations with the XB interaction energy are observed with the NMR shielding of the C atom directly bonded …

C···O And Si···O Tetrel Bonds: Substituent Effects And Transfer Of The Sif3 Group, Zhihao Niu, Qiaozhuo Wu, Qingzhong Li, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The tetrel bond (TB) between 1,2-benzisothiazol-3-one-2-TF₃-1,1-dioxide (T = C, Si) and the O atom of pyridine-1-oxide (PO) and its derivatives (PO-X, X = H, NO₂, CN, F, CH₃, OH, OCH₃, NH₂, and Li) is examined by quantum chemical means. The Si···O TB is quite strong, with interaction energies approaching a maximum of nearly 70 kcal/mol, while the C···O TB is an order of magnitude weaker, with interaction energies between 2.0 and 2.6 kcal/mol. An electron-withdrawing substituent on the Lewis base weakens this TB, while an electron-donating group has the opposite …

Ranchsatdb: A Genome-Wide Simple Sequence Repeat (Ssr) Markers Database Of Livestock Species For Mutant Germplasm Characterization And Improving Farm Animal Health, Naveen Duhan, Simardeep Kaur, Rakesh Kaundal

Plants, Soils and Climate Student Research

Microsatellites, also known as simple sequence repeats (SSRs), are polymorphic loci that play an important role in genome research, animal breeding, and disease control. Ranch animals are important components of agricultural landscape. The ranch animal SSR database, ranchSATdb, is a web resource which contains 15,520,263 putative SSR markers. This database provides a comprehensive tool for performing end-to-end marker selection, from SSRs prediction to generating marker primers and their cross-species feasibility, visualization of the resulting markers, and finding similarities between the genomic repeat sequences all in one place without the need to switch between other resources. The user-friendly online interface …

Developing Cancer Treatments With A One-Two Punch Of A Metal And Carbon Monoxide, Joel Ashton

Research on Capitol Hill

Carbon monoxide (CO) has unique therapeutic properties including anti-cancer effects. Flavonols such as 3-hydroxyflavone can release CO upon exposure to visible light. Gallium(III) also has anti-cancer properties and can replace Fe(III) in biological processes. This research was focused on synthesizing a family of complexes with gallium(III) bound to 3-hydroxyflavone and similar ligands which can hopefully combine the anti-cancer properties of both gallium and CO. These complexes follow a simple synthesis and the flavonols are easily modified to optimize their properties. Several of these complexes have been made with varying degrees of solubility. Each of these complexes have been confirmed to …

Functional Characterization Of The Newly Discovered Type V Crispr-Cas Protein Cas12a2, Dylan J. Keiser

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Similarly to people, bacteria are under the treat of infection by viruses. To circumvent these threats, bacteria evolve complex immune systems. Our understanding of some of these immune systems has led to many advancements in the field of Biotechnology including tools that made expressing proteins for study in a lab easier, tools that revolutionized the feasibility of gene editing, and tools that could change the way we think about viral diagnostics and cancer therapeutics. A certain type of immune system that bacteria use to fight virus is called a CRISPR system. Presented here is work to understand the function of …

Structural And Functional Studies Of Mtr4 And The Tramp Rna Surveillance Complex, Sean Johnson

Funded Research Records

No abstract provided.

Collaborative Research: Developing Advanced Magnesium Electrolytes Toward Low Cost, High Energy Density Mg Batteries, Tianbiao Liu

Funded Research Records

No abstract provided.

Collaborative Research: Surface-Specific Aerosol Chemistry: Direct Observations, Kinetics, And Environmental Impact, Yi Rao

Funded Research Records

No abstract provided.

Utah Tick Surveillance An Animated Public Service Announcement, Keith Wilson

Undergraduate Honors Capstone Projects

As the United States’ population grows, we develop more land into housing and recreate farther into wilderness areas, consequentially encountering ticks with increasing frequency. As the climate continues to change, tick population distributions are also changing, influencing our population’s exposure to tick-borne diseases. Lyme disease, a tick-borne disease named after Lyme, Connecticut, is one of the fastest growing emerging diseases in North America, and the most prevalent vector-borne infection in the United States. There are two species of tick in North America, Ixodes scapularis and Ixodes pacificus, known to be carriers of the causative agent of Lyme disease, a …

Utah Tick Surveillance, Keith Wilson

Student Research Symposium

As vectors of numerous dangerous pathogens, ticks are a public health concern around the world. In Utah, investigations are currently underway to determine the abundance of ticks in publicly accessible wilderness, as well as their capacity to be reservoirs for B. burgdorferi, the causative agent of Lyme disease. Current investigations are follow-up to prior surveillance in Utah and will help illuminate changes in tick distributions over time. The findings of these investigations will be of great value not only to researchers but also to the public as they recreate in tick habitat. This project presents one way to condense and …

Test-Driving The Next Generation Of Crispr Gene Editing, Olivia Gornichec, Kailey Mayer

Research on Capitol Hill

USU team Kailey, recent graduate of animal science, and Olivia, senior in biochemistry, have led and funded this project through a student grant. CRISPR has been making waves in the scientific community for its potential to help us edit genomes. However, that is just one of the known types of CRISPR, and other types aren’t in forms that are accessible to study. Kailey and Olivia have successfully cloned Type IV-B into a plasmid that can now be used to perform further research into what this system does. The two students never expected that, as undergrads, they would make a foundation-level …

Characterization Of The Atpase Activity Of Casding, Christian Cahoon

Fall Student Research Symposium 2021

The battle between bacteria and phage has been ongoing for eons. This battle has generated the evolutionary pressure necessary for the development of microbial immune systems. Characterization of these systems has led to the discovery of molecular tools such CRISPR-Cas systems. This system uses a genetic memory of past viral infections coupled with associated proteins to form ribonucleoprotein complexes which seek out and destroy foreign genetic elements. These systems have been repurposed by scientists to create powerful gene editing tools such as Cas9. With such powerful molecular tools being discovered, we have pursued the characterization of a relatively unknown system, …

Determining The Nucleic Acid Binding Affinities Of Crispr-Associated Ding (Casding), Matt Armbrust

Fall Student Research Symposium 2021

CRISPR-Cas systems are adaptive prokaryotic immune systems that enable host cells to defend against attack from foreign nucleic acids such as phage infections or plasmids. CRISPR-Cas systems are diverse and encompass 2 classes, 6 types, and 33 subtypes. The Type IV-A CRISPR-Cas system from Pseudomonas aeruginosa strain 83 is composed of five different genes (csf1, csf2, csf3, cas6, and dinG). Type IV-A systems are poorly understood, and currently there is little research detailing their biological and biochemical mechanism of immunity. CasDinG, an ancillary protein within the Type IV-A system, is required for an immune response in vivo. However, the role …

Discovering Virally Encoded Proteins That Block Type Iv Crispr Immune Systems, Andrew Williams

Fall Student Research Symposium 2021

Bacteria and the viruses that infect them have been at war from the beginnings of life until today. Due to selective pressure from viral infection, bacteria have evolved various biological defense systems, including CRISPR-Cas systems that use a genetic memory of previous viral encounters to protect against future invasions. However, recently it has been shown that viruses have evolved counter-strategies to evade CRISPR systems. Virally encoded proteins called anti-CRISPRs use a variety of mechanisms to block the activity of CRISPR immune systems in order to infect bacterial cells. The Jackson lab at USU recently showed that a Type IV-A CRISPR-Cas …

Characterizing The Mechanisms Of C. Elegans Prmt1 Temperature Dependence, Arianna Towne

Fall Student Research Symposium 2021

Over time, cellular enzymes evolve through amino acid mutations which allow them to remain functional at temperatures specific to the host organism. This activity may be partially or completely lost when enzymes are removed from their optimal temperature range, as is observed for the C. elegans protein arginine methyltransferase 1 (cPRMT1). This construct demonstrates maximum enzymatic activity at the C. elegans optimum of 20°C, but no activity at 37°C where activity for mammalian PRMT1 variants is observed. Given dysregulation of PRMT1 has been linked to various disease states, we are interested in exploiting the biophysical mechanisms of cPRMT1 temperature dependence …

Determination Of The Structure, Function, And Mechanism Of Type Iv Crispr-Cas Prokaryotic Defense Systems, Hannah Nicole Taylor

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Bacteria are under constant threat of invasion by bacteriophage (viruses which infect bacteria). To prevent bacteriophage from entering and overtaking the bacteria, bacteria utilize defense systems to identify and destroy foreign elements. One method of defense is called CRISPR-Cas (Clustered Regularly Interspaced Short Palindromic Repeats – CRISPR-Associated). Many different bacteria and most archaea use CRISPR-Cas systems. There are many diverse types of CRISPR-Cas systems, each of which provides defense in a slightly different way. One such CRISPR-Cas type is called type IV. The type IV CRISPR-Cas system is poorly understood and there are very few studies published on type IV …

Investigations Of Substrate Reduction By Nitrogenase: Light Powered Substrate Reduction By A Cds:Femoco System And Understanding Dinitrogen Inhibition Of Electron Transfer, Hayden Kallas

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Nitrogen fixation is a key step of the nitrogen cycle which makes biologically inert N₂ gas available for organisms to use in the form of ammonia. Nitrogen fixing microorganisms all contain the same enzyme called nitrogenase which catalyzes the six electron transfers to N₂ required for conversion into ammonia. Nitrogenase is a two-component enzyme that contains a cofactor composed of iron and sulfur as well as heavier metals whose identity can be molybdenum, vanadium, or an additional iron atom depending on the variant. The two components of nitrogenase are the MFe protein and the Fe protein. The Fe …

Utilizing Earth's Microbiology To Develop The Framework For A Manufactured Martian Nitrogen Cycle, Kyle Valgardson

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

History has shown us that space travel is a complicated activity not to be taken lightly. Extended missions such as those that would accompany a manned mission to Mars are guaranteed to have increased complexity and require creative solutions to problems we likely take for granted. One such issue is how to supply the necessary amount of nitrogen to the astronauts to keep them alive. Nitrogen is an essential component to life on Earth as most biological molecules, such as protein and DNA, contain a significant amount of it. Most organisms have to get it from what they eat, but …

Influence Of Edge Effects On Laser-Induced Surface Displacement Of Opaque Materials By Photothermal Interferometry, G. A. S. Flizikowski, B. Anghinoni, J. H. Rohling, M. P. Belançon, R. S. Mendes, M. L. Baesso, L. C. Malacarne, T. Požar, Stephen E. Bialkowski, N. G. C. Astrath

Chemistry and Biochemistry Faculty Publications

We demonstrate the influence of edge effects on the photothermal-induced phase shift measured by a homodyne quadrature laser interferometer and compare the experiments with rigorous theoretical descriptions of thermoelastic surface displacement of metals. The finite geometry of the samples is crucial in determining how the temperature is distributed across the material and how this affects the interferometer phase shift measurements. The optical path change due to the surface thermoelastic deformation and thermal lens in the surrounding air is decoded from the interferometric signal using analytical and numerical tools. The boundary/edge effects are found to be relevant to properly describe the …

Comparison Of Accelerated Solvent Extraction (Ase) And Energized Dispersive Guided Extraction (Edge) For The Analysis Of Pesticides In Leaves, Ashlie D. Kinross, Kimberly J. Hageman, William J. Doucette, Alexandria L. Foster

Chemistry and Biochemistry Faculty Publications

Various techniques have been evaluated for the extraction and cleanup of pesticides from environmental samples. In this work, a Selective Pressurized Liquid Extraction (SPLE) method for pesticides was developed using a Thermo Fisher Scientific Accelerated Solvent Extraction (ASE) system. This instrument was compared to the newly introduced (2017) extraction instrument, the Energized Dispersive Guided Extraction (EDGE) system, which combines Pressurized Liquid Extraction (PLE) and dispersive Solid Phase Extraction (dSPE). We first optimized the SPLE method using the ASE instrument for pesticide extraction from alfalfa leaves using layers of Florisil and graphitized carbon black (GCB) downstream of the leaf homogenate in …

Strong Temporal Variability In Methane Fluxes From Natural Gas Well Pad Soils, Seth N. Lyman, Huy N. Q. Tran, Marc L. Mansfield, Ric Bowers, Ann Smith

Bingham Research Center

We measured methane and carbon dioxide fluxes at natural gas well pad soils and undisturbed soils in the Rocky Mountain and Gulf Coast regions of the United States, including producing and gas storage wells. We collected both short-term (15 min) and multi-day (between 3 and 8), continuous measurements at 47 well pads and two undisturbed locations. Methane fluxes varied by more than an order of magnitude over periods as short as 30 min (e.g., 19–593 mg m⁻² h⁻¹ in one instance), and diurnal and seasonal variability was also significant (e.g., spring-to-fall change from 509 to 14174 mg m …

Mercury Biogeochemical Cycling: A Synthesis Of Recent Scientific Advances, Mae Sexauer Gustin, Michael S. Bank, Kevin Bishop, Katlin Bowman, Brian Branfireun, John Chételat, Chris S. Eckley, Chad R. Hammerschmidt, Carl Lamborg, Seth Lyman, Antonio Martínez-Cortizas, Jonas Sommar, Martin Tsz-Ki Tsui, Tong Zhang

Bingham Research Center

The focus of this paper is to briefly discuss the major advances in scientific thinking regarding: a) processes governing the fate and transport of mercury in the environment; b) advances in measurement methods; and c) how these advances in knowledge fit in within the context of the Minamata Convention on Mercury. Details regarding the information summarized here can be found in the papers associated with this Virtual Special Issue of STOTEN.

Influence Of Adjuvants On Pesticide Soil-Air Partition Coefficients: Laboratory Measurements And Predicted Effects On Volatilization, Supta Das, Kimberly J. Hageman

Chemistry and Biochemistry Faculty Publications

A solid-phase fugacity meter was used to measure the soil–air partition coefficients of three semivolatile pesticides (chlorpyrifos, pyrimethanil, and trifluralin) in the absence of additional adjuvants (K_{soil–air,AI}), as part of commercial formulations (K_{soil–air,formulation}), and as formulation mixtures with an additional spray adjuvant added (K_{soil–air,formulation+spray adjuvant}). Chlorpyrifos K_{soil–air,formulation} values were also measured over 15–30 °C, allowing for the change in internal energy of the phase transfer reaction (Δ_soil–airU) to be calculated and compared to the Δ_soil–airU for K_{soil–air,AI} from the literature. Measured K_soil–air values …

N3-Ligated Nickel(Ii) Diketonate Complexes: Synthesis, Characterization And Evaluation Of O2 Reactivity, Josiah G. D. Elsberg, Austin Peterson, Amy L. Fuller, Lisa M. Berreau

Chemistry and Biochemistry Faculty Publications

Interest in O₂-dependent aliphatic carbon–carbon (C–C) bond cleavage reactions of first row divalent metal diketonate complexes stems from the desire to further understand the reaction pathways of enzymes such as DKE1 and to extract information to develop applications in organic synthesis. A recent report of O₂-dependent aliphatic C–C bond cleavage at ambient temperature in Ni(II) diketonate complexes supported by a tridentate nitrogen donor ligand [(MBBP)Ni(PhC(O)CHC(O)Ph)]Cl (7-Cl; MBBP = 2,6-bis(1-methylbenzimidazol-2-yl)pyridine) in the presence of NEt₃ spurred our interest in further examining the chemistry of such complexes. A series of new TERPY-ligated Ni(II) diketonate complexes of the …

Innovative Biological Solutions For Nitrogen Fixation, Mathangi Soundararajan

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Nitrogen is an important part of biological molecules like proteins and DNA and hence is essential for life as we know it. The most commonly found form of nitrogen is dinitrogen gas (N₂) in the atmosphere, which is not accessible to most organisms. Conversion of N₂ into a usable form (ammonia), occurs through an energy-demanding reaction called nitrogen fixation. As we think about sending humans to Mars, there is a need to develop technologies for nitrogen fixation to produce fertilizer and other valuable compounds to support life in those harsh conditions.

The Haber-Bosch process is used in …

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 …

Molecular Differentiation Of Astragalus Species And Varieties From The Western United States: The Chloroplast Dna Bridge Between Evolution And Molecular Systematics, Marwa Neyaz, Daniel Cook, Rebecca Creamer

Poisonous Plant Research (PPR)

Locoweeds are the most widespread poisonous plant problem in the world and have been reported in the Western United States since the 1800s, causing tremendous losses in livestock. Consumption of locoweeds by grazing animals stimulates the neurological disease, locoism, characterized by weight loss, ataxia, and lack of muscular coordination. The name locoweed is used for Astragalus and Oxytropis species known to contain swainsonine, the toxic principle produced by the plant endophytic fungus Undifilum. Astragalus includes 2,500-3,000 species and many varieties that have almost identical morphological characteristics that overlap among species, leading to improper identification. Therefore, the aim of this study …

Dominant Negative Effects By Inactive Spa47 Mutants Inhibit T3ss Function And Shigella Virulence, Jamie L. Burgess, Heather B. Case, R. Alan Burgess, Nicholas E. Dickenson

Chemistry and Biochemistry Faculty Publications

Type three secretion systems (T3SS) are complex nano-machines that evolved to inject bacterial effector proteins directly into the cytoplasm of eukaryotic cells. Many high-priority human pathogens rely on one or more T3SSs to cause disease and evade host immune responses, underscoring the need to better understand the mechanisms through which T3SSs function and their role(s) in supporting pathogen virulence. We recently identified the Shigella protein Spa47 as an oligomerization-activated T3SS ATPase that fuels the T3SS and supports overall Shigella virulence. Here, we provide both in vitro and in vivo characterization of Spa47 oligomerization and activation in the presence and absence …

Aerial And Ground-Based Optical Gas Imaging Survey Of Uinta Basin Oil And Gas Wells, Seth N. Lyman, Trang Tran, Marc L. Mansfield, Arvind P. Ravikumar

Bingham Research Center

We deployed a helicopter with an infrared optical gas imaging camera to detect hydrocarbon emissions from 3,428 oil and gas facilities (including 3,225 producing oil and gas well pads) in Utah’s Uinta Basin during winter and spring 2018. We also surveyed 419 of the same well pads from the ground. Winter conditions led to poor contrast between emission plumes and the ground, leading to a detection limit for the aerial survey that was between two and six times worse than a previous summertime survey. Because the ground survey was able to use the camera’s high-sensitivity mode, the rate of detected …

The Total Syntheses Of Jbir-94 And Two Synthetic Analogs And Their Cytotoxicities Against A549 (Ccl-185) Human Small Lung Cancer Cells, Cathy L. Mangum, Mica B. Munford, Alyssa Sam, Sandra K. Young, Jeremy T. Beales, Yagya Prasad Subedi, Chad D. Mangum, Tanner J. Allen, Miranda S. Liddell, Andrew I. Merrell, Diana I. Saavedra, Becky L. Williams, Nicole Evans, Joseph L. Beales, Mike A. Christiansen

Chemistry and Biochemistry Faculty Publications

We here disclose the total syntheses of the natural polyphenol JBIR-94 and two nonnatural analogs, whose structures are of interest for their bioactivity potential as radical scavengers. Although we initially attempted this by dually acylating both of putrecine’s amine nitrogens in a single pot, our endeavors with this method (which has been successfully reported by other groups) proved ineffectual. We accordingly opted for the lengthier approach of acylating each amine individually, which gratuitously prevailed and also aligns with separate literature precedent. Moreover, we here share our analysis of these target compounds’ cytotoxicities and IC₅₀ values against A549 (CCL-185) human …