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Dnp-Enhanced Ultrawideline Solid-State Nmr Spectroscopy: Studies Of Platinum In Metal–Organic Frameworks, Takeshi Kobayashi, Frédéric A. Perras, Tian Wei Goh, Tanner L. Metz, Wenyu Huang, Marek Pruski 2016 Iowa State University

Dnp-Enhanced Ultrawideline Solid-State Nmr Spectroscopy: Studies Of Platinum In Metal–Organic Frameworks, Takeshi Kobayashi, Frédéric A. Perras, Tian Wei Goh, Tanner L. Metz, Wenyu Huang, Marek Pruski

Wenyu Huang

Ultrawideline dynamic nuclear polarization (DNP)-enhanced 195Pt solid-state NMR (SSNMR) spectroscopy and theoretical calculations are used to determine the coordination of atomic Pt species supported within the pores of metal–organic frameworks (MOFs). The 195Pt SSNMR spectra, with breadths reaching 10 000 ppm, were obtained by combining DNP with broadbanded cross-polarization and CPMG acquisition. Although the DNP enhancements in static samples are lower than those typically observed under magic-angle spinning conditions, the presented measurements would be very challenging using the conventional SSNMR methods. The DNP-enhanced ultrawideline NMR spectra served to separate signals from cis- and trans-coordinated atomic Pt ...


Conversion Of Levulinic Acid To Γ-Valerolactone Over Few-Layer Graphene-Supported Ruthenium Catalysts, Chaoxian Xiao, Tian Wei Goh, Zhiyuan Qi, Shannon Goes, Kyle Brashler, Christopher Perez, Wenyu Huang 2016 Iowa State University

Conversion Of Levulinic Acid To Γ-Valerolactone Over Few-Layer Graphene-Supported Ruthenium Catalysts, Chaoxian Xiao, Tian Wei Goh, Zhiyuan Qi, Shannon Goes, Kyle Brashler, Christopher Perez, Wenyu Huang

Wenyu Huang

Few-layer graphene (FLG) supported ruthenium nanoparticle catalysts were synthesized and used for the hydrogenation of levulinic acid (LA), one of the “top 10” biomass platform molecules derived from carbohydrates. FLG-supported ruthenium catalyst showed 99.7% conversion and 100% selectivity toward γ-valerolactone (GVL) at room temperature in a batch reactor under high-pressure hydrogen. This catalyst showed 4 times higher activity and exceptional stability in comparison with traditional activated carbon supported ruthenium catalysts (Ru/C). X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR) studies suggest that the superior catalytic properties of Ru nanoparticles supported on FLG in LA hydrogenation could ...


Biological Information And Its Origins: The Curious Case Of Rna, Grace E. Andrews 2016 Seattle Pacific University

Biological Information And Its Origins: The Curious Case Of Rna, Grace E. Andrews

Honors Projects

Information is an important pre-requisite for the onset of life, which means that any study of the origins of life must also address the origin of information. Biological information today is generally conceptualized in terms of the Central Dogma of Biology, with DNA as a digitized code within the cell. However, here I propose that biological information - particularly in prebiotic conditions, where information would have first arisen - is better understood in terms of the three-dimensional structure of a molecule. Evidence for information storage in RNA can be seen in a number of ways. One of these is that, instead of ...


Interaction Of Spliceosomal U2 Snrnp Protein P14 With Its Branch Site Rna Target, William Perea Vargas 2016 Graduate Center, City University of New York

Interaction Of Spliceosomal U2 Snrnp Protein P14 With Its Branch Site Rna Target, William Perea Vargas

All Graduate Works by Year: Dissertations, Theses, and Capstone Projects

Newly transcribed precursor messenger RNA (pre-mRNA) molecules contain coding sequences (exons) interspersed with non-coding intervening sequences (introns). These introns must be removed in order to generate a continuous coding sequence prior to translation of the message into protein. The mechanism through which these introns are removed is known as pre-mRNA splicing, a two-step reaction catalyzed be a large macromolecular machine, the spliceosome, located in the nucleus of eukaryotic cells. The spliceosome is a protein-directed ribozyme composed of small nuclear RNAs (snRNA) and hundreds of proteins that assemble in a very dynamic process. One of these snRNAs, the U2 snRNA, is ...


Facilitating Conceptual Learning In Quantitative Chemistry, Sarah R. Johnson 2016 East Tennessee State University

Facilitating Conceptual Learning In Quantitative Chemistry, Sarah R. Johnson

Electronic Theses and Dissertations

Traditional chemistry laboratory courses have a manual consisting of “step-by-step” experiments; instructions are given to complete experiments, requiring minimal information/concepts processing to be successful. This experience leaves students unprepared for the real-world, where critical thinking skills are needed to conduct research. This study focused on building analytical techniques, conceptual knowledge, and critical thinking skills used to solve research problems. A new quantitative chemistry laboratory manual was developed to transition students from traditional to inquiry-based experiments, requiring analytical method development. Data showed students having less difficulty using the new manual (0.8281 average difficulty) on method development exam questions and ...


Staphylococcal Nuclease And Ubiquitin Local Folding Energies And Rates Using Peps-Hdx-Esi-Ms, Julie Rhee 2016 University of Arkansas, Fayetteville

Staphylococcal Nuclease And Ubiquitin Local Folding Energies And Rates Using Peps-Hdx-Esi-Ms, Julie Rhee

Chemistry & Biochemistry Undergraduate Honors Theses

In this study, Protein Equilibrium Population Snapshot Hydrogen-Deuterium Exchange Electrospray Ionization Mass Spectrometry (PEPS-HDX-ESI-MS) was applied to study the local regions of model proteins, staphylococcal nuclease and ubiquitin. The hydrogen deuterium exchange (HDX) has become a key technique for studying the structural and dynamic aspects of proteins in solution. This technique creates a rapid exchange between all of the exchangeable hydrogen ions with deuterium when the protein is exposed to a solvent. The PEPS method is an equilibrium-based method used to determine the populations of the closed native and open denatured states of a protein. By combining the applications of ...


Direct Band Gap Gallium Antimonide Phosphide (Gasbxp1-X) For Solar Fuels., Harry Benjamin Russell 2016 University of Louisville

Direct Band Gap Gallium Antimonide Phosphide (Gasbxp1-X) For Solar Fuels., Harry Benjamin Russell

Electronic Theses and Dissertations

Photoelectrochemical water splitting has been identified as a promising route for achieving sustainable energy future. However, semiconductor materials with the appropriate optical, electrical and electrochemical properties have yet to be discovered. In search of an appropriate semiconductor to fill this gap, GaSbP, a semiconductor never tested for PEC performance is proposed here and investigated. Density functional theory (DFT+U) techniques were utilized to predict band gap and band edge energetics for GaSbP alloys with low amount of antimony. The overall objective of this dissertation is to understand the suitability of GaSbxP1-x alloys for photoelectrochemical water splitting application ...


Titanium-Oxides As A Stabilizing Agent For Environmentally Persistent Free Radicals (Epfrs), Josef Baylis 2016 Dominican University of California

Titanium-Oxides As A Stabilizing Agent For Environmentally Persistent Free Radicals (Epfrs), Josef Baylis

Scholarly and Creative Works Conference

The mechanism of formation for surface bound radicals were studied using ab initio quantum methods. The shift in electron density from transition metal surfaces to surface bound radical groups was studied to learn the mechanism for the binding. Results indicate an oxidation-reduction based mechanism of formation.


Characterization Of A Zinc Finger Protein With A High Affinity For The Rev Binding Site Of The Human Immunodeficiency Virus, Beatrice Arthur Edjah 2016 Georgia State University

Characterization Of A Zinc Finger Protein With A High Affinity For The Rev Binding Site Of The Human Immunodeficiency Virus, Beatrice Arthur Edjah

Georgia State Undergraduate Research Conference

No abstract provided.


A Sodium Salt Of The Dimer Of Boronoterephthalic Acid Anhydride, Scott Simmons, Albert Fratini, Vladimir Benin 2016 University of Dayton

A Sodium Salt Of The Dimer Of Boronoterephthalic Acid Anhydride, Scott Simmons, Albert Fratini, Vladimir Benin

Albert Fratini

The title compound, sodium bis­(6-carb­oxy-1-hy­droxy-3-oxo-1,3-dihydro-2,1-benzoxaborol-1-yl)oxidanium, Na+·C16H15B2O13-, was prepared in two steps from 2-bromo-p-xylene. Its crystal structure was determined at 140 K and has triclinic (P) symmetry. The compound presents a unique structural motif, including two units of the cyclic anhydride of boronoterephthalic acid, joined by a protonated, and thereby trivalent, oxonium center. Association in the crystal is realized by complementary hydrogen bonding of the carboxyl groups, as well as by coordination of the sodium cations to the oxygen centers on the five-membered rings.


Theoretical Investigation Of Interaction Between The Set Of Ligands And Α7 Nicotinic Acetylcholine Receptor, O. E. Glukhova, Tatiana Prytkova, D. S. Shmygin 2016 Saratov State University

Theoretical Investigation Of Interaction Between The Set Of Ligands And Α7 Nicotinic Acetylcholine Receptor, O. E. Glukhova, Tatiana Prytkova, D. S. Shmygin

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Nicotinic acetylcholine receptors (nAChRs) are neuron receptor proteins that provide a transmission of nerve impulse through the synapses. They are composed of a pentametric assembly of five homologous subunits (5 α7 subunits for α7nAChR, for example), oriented around the central pore. These receptors might be found in the chemical synapses of central and peripheral nervous system, and also in the neuromuscular synapses. Transmembrane domain of the one of such receptors constitutes ion channel. The conductive properties of ion channel strongly depend on the receptor conformation changes in the response of binding with some molecule, f.e. acetylcholine. Investigation of interaction ...


Online Learning In A Chemical Perceptron, Peter Banda, Christof Teuscher, Matthew Lakin 2016 Portland State University

Online Learning In A Chemical Perceptron, Peter Banda, Christof Teuscher, Matthew Lakin

Christof Teuscher

Autonomous learning implemented purely by means of a synthetic chemical system has not been previously realized. Learning promotes reusability and minimizes the system design to simple input-output specification. In this article we introduce a chemical perceptron, the first full-featured implementation of a perceptron in an artificial (simulated) chemistry. A perceptron is the simplest system capable of learning, inspired by the functioning of a biological neuron. Our artificial chemistry is deterministic and discrete-time, and follows Michaelis-Menten kinetics. We present two models, the weight-loop perceptron and the weight-race perceptron, which represent two possible strategies for a chemical implementation of linear integration and ...


Delay Line As A Chemical Reaction Network, Josh Moles, Peter Banda, Christof Teuscher 2016 Portland State University

Delay Line As A Chemical Reaction Network, Josh Moles, Peter Banda, Christof Teuscher

Christof Teuscher

Chemistry as an unconventional computing medium presently lacks a systematic approach to gather, store, and sort data over time. To build more complicated systems in chemistries, the ability to look at data in the past would be a valuable tool to perform complex calculations. In this paper we present the first implementation of a chemical delay line providing information storage in a chemistry that can reliably capture information over an extended period of time. The delay line is capable of parallel operations in a single instruction, multiple data (SIMD) fashion. Using Michaelis-Menten kinetics, we describe the chemical delay line implementation ...


Derivation And Implementation Of The Gradient Of The R–7 Dispersion Interaction In The Effective Fragment Potential Method, Emilie B. Guidez, Peng Xu, Mark S. Gordon 2016 Iowa State University

Derivation And Implementation Of The Gradient Of The R–7 Dispersion Interaction In The Effective Fragment Potential Method, Emilie B. Guidez, Peng Xu, Mark S. Gordon

Chemistry Publications

The dispersion interaction energy may be expressed as a sum over Rn terms, with n ≥ 6. Most implementations of the dispersion interaction in model potentials are terminated at n = 6. Those implementations that do include higher order contributions commonly only include even power terms, despite the fact that odd power terms can be important. Because the effective fragment potential (EFP) method contains no empirically fitted parameters, the EFP method provides a useful vehicle for examining the importance of the leading R–7 odd power term in the dispersion expansion. To fully evaluate the importance of the R–7 contribution ...


Vladimir Prelog And His Contribution To Stereochemistry, Kevin Jiang 2016 Parkland College

Vladimir Prelog And His Contribution To Stereochemistry, Kevin Jiang

Natural Sciences Poster Sessions

This poster for the Natural Sciences Poster Session at Parkland College features chemist Vladimir Prelog, best known for his contributions to the Canin-Ingold-Prelog Rules.


Mutagenesis-Based Active-Site Characterization Of The Diabetes Drug Target Mitoneet, Lisa Mickley 2016 lmm165@zips.uakron.edu

Mutagenesis-Based Active-Site Characterization Of The Diabetes Drug Target Mitoneet, Lisa Mickley

Honors Research Projects

This project investigates the cluster stability of an outer mitochondrial membrane protein mitoNEET under mutational stress and drug binding analysis. MitoNEET is a part of a class of proteins that coordinate an Fe-S molecule into its tertiary structure. This protein is believed to facilitate the oxidative capacity of the electron transport chain by reversible loss of its coordinated Fe-S molecule. The research of this paper uses site directed protein mutagenesis to selectively alter the three cysteine, one histidine cluster coordination into more common coordination patterns such as two cysteine, two histidine or four cysteine. The ultimate goal is to optimize ...


Supplemental Materials For Building Data And Information Literacy In The Undergraduate Chemistry Curriculum, Yasmeen Shorish, Barbara A. Reisner 2016 James Madison University

Supplemental Materials For Building Data And Information Literacy In The Undergraduate Chemistry Curriculum, Yasmeen Shorish, Barbara A. Reisner

Chemistry and Biochemistry

Course syllabus from Chem 481, Fall 2015, to supplement the chapter "Building Data and Information Literacy in the Undergraduate Chemistry Curriculum" in the monograph Integrating Library and Information Literacy Into Chemistry Curricula - ACS Symposium Series, ACS Publications.


Ring Closures And The Hammond Postulate, Charles A. Kingsbury 2016 University of Nebraska-Lincoln

Ring Closures And The Hammond Postulate, Charles A. Kingsbury

Faculty Publications -- Chemistry Department

This work reports an investigation of ring closure processes in relation to the Hammond postulate. Calculations favor the importance of thermodynamics, not kinetics, as the basis for the Hammond postulate. A kinetically rapid, but thermodynamically unfavorable reaction is shown to resemble product. The ease of ring closure to three-membered rings, compared to four-membered rings, is thought to be associated with conformational mobility and perhaps vibrations coupled to the reaction coordinate motion in the case of four-membered rings.


Forensic Chemical Analysis Of Synthetic Cathinones Using Portable Mass Spectrometric Instrumentation, Caitlin N. Cain 2016 Virginia Commonwealth University

Forensic Chemical Analysis Of Synthetic Cathinones Using Portable Mass Spectrometric Instrumentation, Caitlin N. Cain

Undergraduate Research Posters

Forensic laboratories face issues with large backlogs on evidence needing to be analyzed is due to two reasons: budgeting issues and the emergence of designer drugs. Currently, forensic laboratory directors cite that there are a shortage of scientists to deal with the yearly increase in caseloads. Additionally, designer drugs like synthetic cathinones, commonly known as “bath salts,” have increased the backlog due to the changing chemical compositions and misidentification as other compounds. Therefore, the use of a portable mass spectrometer for on-site forensic chemical analysis of synthetic cathinones would reduce the backlog of suspected controlled substances in forensic chemistry laboratories ...


Conversion Of Levulinic Acid To Γ-Valerolactone Over Few-Layer Graphene-Supported Ruthenium Catalysts, Chaoxian Xiao, Tian Wei Goh, Zhiyuan Qi, Shannon Goes, Kyle Brashler, Christopher Perez, Wenyu Huang 2016 Iowa State University

Conversion Of Levulinic Acid To Γ-Valerolactone Over Few-Layer Graphene-Supported Ruthenium Catalysts, Chaoxian Xiao, Tian Wei Goh, Zhiyuan Qi, Shannon Goes, Kyle Brashler, Christopher Perez, Wenyu Huang

Chemistry Publications

Few-layer graphene (FLG) supported ruthenium nanoparticle catalysts were synthesized and used for the hydrogenation of levulinic acid (LA), one of the “top 10” biomass platform molecules derived from carbohydrates. FLG-supported ruthenium catalyst showed 99.7% conversion and 100% selectivity toward γ-valerolactone (GVL) at room temperature in a batch reactor under high-pressure hydrogen. This catalyst showed 4 times higher activity and exceptional stability in comparison with traditional activated carbon supported ruthenium catalysts (Ru/C). X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR) studies suggest that the superior catalytic properties of Ru nanoparticles supported on FLG in LA hydrogenation could ...


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