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2021

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Articles 1111 - 1140 of 1742

Full-Text Articles in Chemistry

Rotaxane Rings Promote Oblique Packing And Extended Lifetimes In Dna-Templated Molecular Dye Aggregates, Matthew S. Barclay, Simon K. Roy, Jonathan S. Huff, Olga A. Mass, Daniel B. Turner, Christopher K. Wilson, Donald L. Kellis, Jeunghoon Lee, Paul H. Davis, Bernard Yurke, William B. Knowlton, Ryan D. Pensack Feb 2021

Rotaxane Rings Promote Oblique Packing And Extended Lifetimes In Dna-Templated Molecular Dye Aggregates, Matthew S. Barclay, Simon K. Roy, Jonathan S. Huff, Olga A. Mass, Daniel B. Turner, Christopher K. Wilson, Donald L. Kellis, Jeunghoon Lee, Paul H. Davis, Bernard Yurke, William B. Knowlton, Ryan D. Pensack

Chemistry and Biochemistry Faculty Publications and Presentations

Molecular excitons play a central role in natural and artificial light harvesting, organic electronics, and nanoscale computing. The structure and dynamics of molecular excitons, critical to each application, are sensitively governed by molecular packing. Deoxyribonucleic acid (DNA) templating is a powerful approach that enables controlled aggregation via sub-nanometer positioning of molecular dyes. However, finer sub-Angstrom control of dye packing is needed to tailor excitonic properties for specific applications. Here, we show that adding rotaxane rings to squaraine dyes templated with DNA promotes an elusive oblique packing arrangement with highly desirable optical properties. Specifically, dimers of these squaraine:rotaxanes exhibit an absorption …


Disaggregation Of Nanodiamond Particles, Vadym Mochalin, Atsushi Kume, Yoshihiro Inamoto, Masumi Hashimoto Feb 2021

Disaggregation Of Nanodiamond Particles, Vadym Mochalin, Atsushi Kume, Yoshihiro Inamoto, Masumi Hashimoto

Chemistry Faculty Research & Creative Works

Methods for disaggregating nanodiamond clusters, for example, by using sonication to break apart nanodiamond aggregates in an aqueous slurry having an alkaline pH. Compositions, such as aqueous nanodiamond dispersions and dry particulate compositions can be produced using these methods.


Using Molecular Dynamics Simulations To Understand Receptor-Complex Communication And Signaling, Hannah Margaret Hoag Feb 2021

Using Molecular Dynamics Simulations To Understand Receptor-Complex Communication And Signaling, Hannah Margaret Hoag

Theses and Dissertations

The overarching purpose of this document is to use Computer-aided drug design and Molecular dynamic simulations to better understand elusive drug-receptor interactions, as well as various types of inter-receptor signaling. Chapter One introduces the theory and importance of Computer-aided drug design and the methodology used in both Chapters Two and Three.

Chapter Two uncovers the relationship between the well-studied ABCB1 transporter and a newly identified drug known as Xanthohumol (XN). XN is compared to a commonly used drug, Doxorubicin (DOX), in this chapter. If the ABCB1 transporter can be properly inhibited, cancer-fighting drugs will be able to stay within the …


P53 Is Potentially Regulated By Cyclophilin D In The Triple-Proline Loop Of The Dna Binding Domain, Jacques Kumutima, Xin-Qiu Joe Yao, Donald Hamelberg Feb 2021

P53 Is Potentially Regulated By Cyclophilin D In The Triple-Proline Loop Of The Dna Binding Domain, Jacques Kumutima, Xin-Qiu Joe Yao, Donald Hamelberg

Chemistry Faculty Publications

The multifunctional protein p53 is the central molecular sensor of cellular stresses. The canonical function of p53 is to transcriptionally activate target genes in response to, for example, DNA damage that may trigger apoptosis. Recently, p53 was also found to play a role in the regulation of necrosis, another type of cell death featured by the mitochondrial permeability transition (mPT). In this process, p53 directly interacts with the mPT regulator cyclophilin D, the detailed mechanism of which however remains poorly understood. Here, we report a comprehensive computational investigation of the p53–cyclophilin D interaction using molecular dynamics simulations and associated analyses. …


Corrosion Inhibition Of Mild Steel In Seawater By 2,4,6-Triamino-3-Pentadecylphenyl Acetate Derived From Cashew Nut Shell Liquid, Emanuel Ricky, Esther Lugwisha, Joseph Philip Feb 2021

Corrosion Inhibition Of Mild Steel In Seawater By 2,4,6-Triamino-3-Pentadecylphenyl Acetate Derived From Cashew Nut Shell Liquid, Emanuel Ricky, Esther Lugwisha, Joseph Philip

Tanzania Journal of Science

The corrosion inhibition performance of 2,4,6-triamino-3-pentadecylphenyl acetate on mild steel in seawater at stationary condition, 30 °C and pH 8 was investigated using potentiodynamic polarization and electrochemical impedance spectroscopy. The maximum inhibition efficiency of 93% was found in the presence of 300 ppm of 2,4,6-triamino-3-pentadecylphenyl acetate for both potentiodynamic polarization and electrochemical impedance spectroscopy techniques. The potentiodynamic polarization curves show that 2,4,6-triamino-3-pentadecylphenyl acetate acts as a mixed type inhibitor which influences more the anodic processes. The Nyquist plots revealed that the polarization resistance (Rp) increases whereas the double-layer capacitance (Cdl) and corrosion current density (icorr) decrease as the concentrations of …


Mineralogy And Geochemistry Of Shale-Hosted Copper Of The Middle Buanji Group, Chimala Area, South-Western Tanzania, Almachius Mutasingwa, Michael Msabi, Neema Jackson, Seetharamaiah Jagarlamudi Feb 2021

Mineralogy And Geochemistry Of Shale-Hosted Copper Of The Middle Buanji Group, Chimala Area, South-Western Tanzania, Almachius Mutasingwa, Michael Msabi, Neema Jackson, Seetharamaiah Jagarlamudi

Tanzania Journal of Science

The mineralogical and geochemical assessments are presented in this paper to constrain the mineralogy and copper concentrations of the shale-hosted copper in the Middle Buanji Group of the Upper Paleoproterozoic (1.67 Ga). The XRD analysis revealed that illite and chamosite are the major clay minerals present in the shales together with pseudomalachite, quartz, and muscovite that constitute over 95% by proportion of the sample. The minerals biotite, birnessite, ferroselite, bearsite, chloritoid, and anatase are present in association with shale-hosted copper in low amounts (i.e., <5% by proportion of the sample). The pseudomalachite [Cu5(PO4)2(OH)4] is considered as ore mineral of copper in the shales of the Middle Buanji Group. Field observations revealed the presence of different shale layers within the Middle Buanji Group such as red, grey and green/blue in which copper mineral is distributed. On average, the copper concentrations in the shale layers were unevenly distributed throughout the red-grey-green shales layers with values of 0.31 wt%, 5.2 wt% and 13.19 wt%, respectively. A noticeable amount of copper mineralization up to 25.7 wt% was restricted within the green shale layer as compared to red (0.31 wt%) and grey (10.9 wt%) layers. Keywords: Pseudomalachite; Supergene enrichment; Shale-hosted copper; Green shale layer


Physicochemical And Sensory Evaluation Of Mixed Juices From Banana, Pineapple And Passion Fruits During Storage, Victor Matabura, Oscar Kibazohi Feb 2021

Physicochemical And Sensory Evaluation Of Mixed Juices From Banana, Pineapple And Passion Fruits During Storage, Victor Matabura, Oscar Kibazohi

Tanzania Journal of Science

Juices from fresh fruits offer various health benefits, including strengthening the immune system and preventing diseases. Mixed fruit juices tend to have good nutritional contents and organoleptic properties like colour, flavour, taste, and overall appeal of different fruits. This work investigated the physicochemical and sensory attributes of fruit juice of low viscosity banana juice blended with pineapple and passion juices. The prepared juices were pasteurised at 92 °C for 15 s, bottled in air-tight glass bottles, and subsequently stored in two different conditions: an ambient temperature of approximately 28 ± 2 °C and a fridge at 4 ºC for one …


Diverse Co-Teaching: A One-Step Strategy For Assessment, Integration, Collegiality, Transformation, Professional And Personal Growth For The University Community, Darrell R. Fry, Odutayo O. Odunuga Feb 2021

Diverse Co-Teaching: A One-Step Strategy For Assessment, Integration, Collegiality, Transformation, Professional And Personal Growth For The University Community, Darrell R. Fry, Odutayo O. Odunuga

Diversity Conference

Dr. Fry

Dr. Odunuga

Dr. Fry and Dr. Odunuga are two very different people. Yet the two share a passion for teaching chemistry and a desire to bring out the best in their students. Since 2016 the two have co-taught chemistry lectures and laboratories, and in this presentation they share their experiences and the benefits of diverse co-teaching. Diverse co-teaching naturally provides students, faculty and staff with a transformational experience, and serves as a universal platform for integrating various groups, promoting collegiality and performing assessment.

Summarized below are some items of the transformation that each audience within the university may …


Determination Of The Rydberg Constant From The Emission Spectra Of H And He+, Kyle D. Shaffer Feb 2021

Determination Of The Rydberg Constant From The Emission Spectra Of H And He+, Kyle D. Shaffer

Ramifications

Abstract

In this experiment, the Rydberg constants for the hydrogen atom and He+ were determined by analysis of the emission spectra of Hand He, respectively, in comparison to the principal quantum numbers of each transition. Using both a hydrogen and then a helium atomic lamp attached to a 0.5 m grating spectrometer and a photomultiplier detector (PMT), a change in voltage detected by the PMT can be paired with a corresponding wavelength passing through the spectrometer from each emission peak in the visible to ultraviolet range. The peaks acquired from this change in voltage were analyzed to find their …


Combination Therapy: Dual Drug-Loaded Superparamagnetic Iron-Oxide Nanoparticle For Targeted Drug Delivery And Treatment Of Cancer, Himanshu Polara Feb 2021

Combination Therapy: Dual Drug-Loaded Superparamagnetic Iron-Oxide Nanoparticle For Targeted Drug Delivery And Treatment Of Cancer, Himanshu Polara

Electronic Theses & Dissertations

Lung cancer is the most occurring form of cancer of all ages in the United States after breast cancer. Many treatments are currently available in the market to treat cancer, but they all have some side effects. The concept of nanomedicine-based targeted drug delivery has been developed to overcome the limitations of current treatment. The advantages of this method of treatment include biocompatibility, significant toxicity towards cancer cells, immediate drug response, and fewer side effects. For the specific treatment of A549 lung cancer cells, polyacrylic acid (PAA) coated Iron Oxide Nanoparticle (IONP) were introduced for magnetic resonance imaging (MRI) of …


An Investigation Of Cross-Links On Crystallization And Degradation In A Novel, Photocross-Linkable Poly (Lactic Acid) System, Nicholas Baksh Feb 2021

An Investigation Of Cross-Links On Crystallization And Degradation In A Novel, Photocross-Linkable Poly (Lactic Acid) System, Nicholas Baksh

USF Tampa Graduate Theses and Dissertations

Polymeric molecular structure consists of repeating units bonded together. Mechanicalproperties can be altered without affecting chemical makeup by altering the number of these units. Small molecules can be introduced and/or polymers can be modified to form bonds between molecular chains. Cross-linking, as this is called, also introduces mechanical variation with minimal effects on chemical composition. Lastly, polymer chains reorient themselves in response to intermolecular forces. This temperature dependent response is known as crystallization. Although chemistry is unaltered, mechanical properties can depend highly on the percent of the sample that is crystallized.

Cross-linking is known to enhance the mechanical properties of …


A Composite Textual Phenomenological Approach To Cures Versus Traditional Laboratory Experiences, Amie S. Sommers, Dana Richter-Egger, Christine E. Cutucache Feb 2021

A Composite Textual Phenomenological Approach To Cures Versus Traditional Laboratory Experiences, Amie S. Sommers, Dana Richter-Egger, Christine E. Cutucache

The Qualitative Report

Here we present unique perspectives from undergraduate students (n=3) in STEM who have taken both a traditional laboratory iteration and a Course-based Undergraduate Research Experience (CURE) iteration of the same introductory chemistry course. CUREs can be effective models for integrating research in courses and fostering student learning gains. Via phenomenological interviews, we asked students to describe the differences in their perspectives, feelings, and experiences between a traditional lab guided by a lab manual and a CURE. We found that (i.) critical thinking/problem solving, (ii.) group work/collaboration, (iii.) student-led research questions and activities, and (iv.) time management are the top four …


Measurement Report: Sulfuric Acid Nucleation And Experimental Conditions In A Photolytic Flow Reactor, David R. Hanson, Seakh Menheer, Michael Wentzel, Joan Kunz Feb 2021

Measurement Report: Sulfuric Acid Nucleation And Experimental Conditions In A Photolytic Flow Reactor, David R. Hanson, Seakh Menheer, Michael Wentzel, Joan Kunz

Faculty Authored Articles

Nucleation rates involving sulfuric acid and water measured in a photolytic flow reactor have decreased considerably over a time period of several years. Results show that the system flow reactor, gas supplies and lines, flow meters, valves, H2SO4 photo-oxidant sources has reached a baseline stability that yields nucleation information such as cluster free energies. The baseline nucleation rate is punctuated by temporary bursts that in many instances are linked to cylinder changes, delineating this source of potential contaminants. Diagnostics were performed to better understand the system, including growth studies to assess H2SO4 levels, chemiluminescent NO and NOx detection to assess …


A Molecular Tetrahedral Cobalt-Seleno-Based Complex As An Efficient Electrocatalyst For Water Splitting, Ibrahim Munkaila Abdullahi, Jahangir Masud, Polydoros Chrisovalantis Ioannou, Eleftherios Ferentinos, Panayotis Kyritsis, Manashi Nath Feb 2021

A Molecular Tetrahedral Cobalt-Seleno-Based Complex As An Efficient Electrocatalyst For Water Splitting, Ibrahim Munkaila Abdullahi, Jahangir Masud, Polydoros Chrisovalantis Ioannou, Eleftherios Ferentinos, Panayotis Kyritsis, Manashi Nath

Chemistry Faculty Research & Creative Works

The cobalt-seleno-based coordination complex, [Co{(SePiPr2)2N}2], is reported with respect to its catalytic activity in oxygen evolution and hydrogen evolution reactions (OER and HER, respectively) in alkaline solutions. An overpotential of 320 and 630 mV was required to achieve 10 mA cm-2 for OER and HER, respectively. The overpotential for OER of this CoSe4-containing complex is one of the lowest that has been observed until now for molecular cobalt(II) systems, under the reported conditions. In addition, this cobalt-seleno-based complex exhibits a high mass activity (14.15 A g-1) and …


Methylation Of The D2 Dopamine Receptor Affects Binding With The Human Regulatory Proteins Par-4 And Calmodulin, Alexander Bowitch, Ansuman Sahoo, Andrea M. Clark, Christiana Ntangka, Krishna K. Raut, Paul Gollnick, Michael C. Yu, Steven M. Pascal, Sarah E. Walker, Denise M. Ferkey Feb 2021

Methylation Of The D2 Dopamine Receptor Affects Binding With The Human Regulatory Proteins Par-4 And Calmodulin, Alexander Bowitch, Ansuman Sahoo, Andrea M. Clark, Christiana Ntangka, Krishna K. Raut, Paul Gollnick, Michael C. Yu, Steven M. Pascal, Sarah E. Walker, Denise M. Ferkey

Chemistry & Biochemistry Faculty Publications

No abstract provided.


Welding Fume Nanoparticles From Solid And Flux-Cored Wires: Solubility, Toxicity, And Role Of Fluorides, Yolanda S. Hedberg, Z. Wei, S. Mccarrick, V. Romanovski, J. Theodore, E. M. Westin, R. Wagner, K.-A. Persson, H. L. Karlsson, I. Odnevall Wallinder Feb 2021

Welding Fume Nanoparticles From Solid And Flux-Cored Wires: Solubility, Toxicity, And Role Of Fluorides, Yolanda S. Hedberg, Z. Wei, S. Mccarrick, V. Romanovski, J. Theodore, E. M. Westin, R. Wagner, K.-A. Persson, H. L. Karlsson, I. Odnevall Wallinder

Chemistry Publications

Welding fume particles are hazardous. Their toxicity likely depends on their composition and reactivity. This study aimed at exploring the role of sodium or other fluorides (NaF), which are intentionally added to flux-cored wire electrodes for stainless steel welding, on the solubility (in phosphate buffered saline) and toxicity of the generated welding fume particles. A multi-analytical particle characterization approach along with in-vitro cell assays was undertaken. The release of Cr(VI) and Mn from the particles was tested as a function of fluoride solution concentration. The welding fume particles containing NaF released significantly higher amounts of Cr(VI) compared with solid wire …


Exploring The Silent Aspect Of Carbon Nanopores, Teresa J. Bandosz Feb 2021

Exploring The Silent Aspect Of Carbon Nanopores, Teresa J. Bandosz

Publications and Research

Recently, owing to the discovery of graphene, porous carbons experienced a revitalization in their explorations. However, nowadays, the focus is more on search for suitable energy advancing catalysts sensing, energy storage or thermal/light absorbing features than on separations. In many of these processes, adsorption, although not emphasized sufficiently, can be a significant step. It can just provide a surface accumulation of molecules used in other application-driving chemical or physical phenomena or can be even an additional mechanism adding to the efficiency of the overall performance. However, that aspect of confined molecules in pores and their involvement in the overall performance …


Piezomagnetic Switching And Complex Phase Equilibria In Uranium Dioxide, Daniel J. Antonio, Joel T. Weiss, Katherine S. Shanks, Jacob P.C. Ruff, Marcelo Jaime, Andres Saul, Thomas Swinburne, Myron Salamon, Keshav Shrestha, Barbara Lavina, Daniel Koury, Sol M. Gruner, David A. Andersson, Christopher R. Stanek, Tomasz Durakiewicz, James L. Smith, Zahirul Islam, Krzysztof Gofryk Feb 2021

Piezomagnetic Switching And Complex Phase Equilibria In Uranium Dioxide, Daniel J. Antonio, Joel T. Weiss, Katherine S. Shanks, Jacob P.C. Ruff, Marcelo Jaime, Andres Saul, Thomas Swinburne, Myron Salamon, Keshav Shrestha, Barbara Lavina, Daniel Koury, Sol M. Gruner, David A. Andersson, Christopher R. Stanek, Tomasz Durakiewicz, James L. Smith, Zahirul Islam, Krzysztof Gofryk

Physics & Astronomy Faculty Research

Actinide materials exhibit strong spin-lattice coupling and electronic correlations, and are predicted to host new emerging ground states. One example is piezomagnetism and magneto-elastic memory effect in the antiferromagnetic Mott-Hubbard insulator uranium dioxide, though its microscopic nature is under debate. Here, we report X-ray diffraction studies of oriented uranium dioxide crystals under strong pulsed magnetic fields. In the antiferromagnetic state a [888] Bragg diffraction peak follows the bulk magnetostriction that expands under magnetic fields. Upon reversal of the field the expansion turns to contraction, before the [888] peak follows the switching effect and piezomagnetic 'butterfly' behaviour, characteristic of two structures …


Effect Of Lanthanum Doping On The Reactivity Of Unsupported Comos2 Catalysts, Carolina Valdes, Diego Gonzalez, Kenneth Flores, Thomas Eubanks, John Valle, Agnelia Tiffany Hernandez, Carlos Hernandez, Jorge Lopez, Mataz Alcoutlabi, Jason Parsons Feb 2021

Effect Of Lanthanum Doping On The Reactivity Of Unsupported Comos2 Catalysts, Carolina Valdes, Diego Gonzalez, Kenneth Flores, Thomas Eubanks, John Valle, Agnelia Tiffany Hernandez, Carlos Hernandez, Jorge Lopez, Mataz Alcoutlabi, Jason Parsons

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

In the present study, catalytic systems based on La-doping were developed to improve the activity and performance of CoMoS2 hydrodesulfurization catalysts. Lanthanum-doped at 5, 10, or 25% of the Co content in CoMoS2 hydrodesulfurization catalysts were synthesized through a solvothermal process. X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) analyses confirmed the catalysts were triphasic consisting of Co9S8, MoS2, and La2S3. The La doped catalysts showed enhanced catalytic activity compared with CoMoS2 synthesized under the same conditions. The CoMoS2 prepared under solvothermal synthesis conditions showed a catalytic activity of 6.80 mol g-1 s-1, however, the La0.05Co0.95MoS2 doping showed a catalytic …


Sulfolane-Induced Supercharging Of Electrosprayed Salt Clusters: An Experimental/Computational Perspective., Leanne M Martin, Lars Konermann Feb 2021

Sulfolane-Induced Supercharging Of Electrosprayed Salt Clusters: An Experimental/Computational Perspective., Leanne M Martin, Lars Konermann

Chemistry Publications

It is well-known that supercharging agents (SCAs) such as sulfolane enhance the electrospray ionization (ESI) charge states of proteins, although the mechanistic origins of this effect remain contentious. Only very few studies have explored SCA effects on analytes other than proteins or peptides. This work examines how sulfolane affects electrosprayed NaI salt clusters. Such alkali metal halide clusters have played a key role for earlier ESI mechanistic studies, making them interesting targets for supercharging investigations. ESI of aqueous NaI solutions predominantly generated singly charged [NanI(n-1)]+ clusters. The addition of sulfolane resulted in abundant …


Plasmodium Falciparum Cgmp-Dependent Protein Kinase – A Novel Chemotherapeutic Target, David Rotella, John Siekierka, Purnima Bhanot Feb 2021

Plasmodium Falciparum Cgmp-Dependent Protein Kinase – A Novel Chemotherapeutic Target, David Rotella, John Siekierka, Purnima Bhanot

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

The primary effector of cGMP signaling in Plasmodium is the cGMP-dependent protein kinase (PKG). Work in human-infective Plasmodium falciparum and rodent-infective Plasmodium berghei has provided biological validation of P. falciparum PKG (PfPKG) as a drug target for treating and/or protecting against malaria. PfPKG is essential in the asexual erythrocytic and sexual cycles as well as the pre-erythrocytic cycle. Medicinal chemistry efforts, both target-based and phenotype-based, have targeted PfPKG in the past few years. This review provides a brief overview of their results and challenges.


Coexistence Of Metamagnetism And Slow Relaxation Of Magnetization In Ammonium Hexafluoridorhenate, James Louis-Jean, Samundeeswari M. Balasekaran, Keith V. Lawler, Adrián Sanchis-Perucho, José Martínez-Lillo, Dean Smith, Paul M. Forster, Ashkan Salamat, Frederic Poineau Feb 2021

Coexistence Of Metamagnetism And Slow Relaxation Of Magnetization In Ammonium Hexafluoridorhenate, James Louis-Jean, Samundeeswari M. Balasekaran, Keith V. Lawler, Adrián Sanchis-Perucho, José Martínez-Lillo, Dean Smith, Paul M. Forster, Ashkan Salamat, Frederic Poineau

Chemistry and Biochemistry Faculty Research

© The Royal Society of Chemistry 2021. The (NH4)2[ReF6] (1) salt was studied by X-ray diffraction, Raman spectroscopy, theoretical calculations, and magnetic measurements.1crystallizes in the trigonal space groupP3̄m1 (Re-F = 1.958(5) Å). In the Raman spectrum of1, splitting of the observed peaks was observed and correlated to the valence frequencies of vibration of the [ReF6]2−anion. The study of the magnetic properties of1, through DC and AC magnetic susceptibility measurements, reveals the coexistence of metamagnetism and slow relaxation of magnetization at low temperature, which is unusual in the molecular systems based on the paramagnetic 5d metal ions reported so far.


Cape Gooseberry Husk For The Removal Of Cecs From Wastewater: A Biosorption Study, Jehan Abdel Salam Feb 2021

Cape Gooseberry Husk For The Removal Of Cecs From Wastewater: A Biosorption Study, Jehan Abdel Salam

Theses and Dissertations

Food and beverage industries produce large amounts of fruit wastes that are normally discarded every year. Meanwhile, these industries along with the pharmaceutical industries discharge wastewater effluents that are loaded with contaminants of emerging concern (CECs). Recent research is directed towards finding alternative cost effective and sustainable solutions for treating wastewater. In this regard, we investigated cape gooseberry husk as a potential biosorbent for the removal of caffeine (CA) and salicylic acid (SA), as examples of CECs, from wastewater. Three different types of husk were investigated; un-activated husk (H), and chemically activated husks (H350 and H500) prepared by acid treatment …


Computational Catalyst Discovery: Active Classification Through Myopic Multiscale Sampling, Kevin Tran, Willie Neiswanger, Kirby Broderick, Eric Xing, Jeff Schneider, Zachary W. Ulissi Feb 2021

Computational Catalyst Discovery: Active Classification Through Myopic Multiscale Sampling, Kevin Tran, Willie Neiswanger, Kirby Broderick, Eric Xing, Jeff Schneider, Zachary W. Ulissi

Machine Learning Faculty Publications

The recent boom in computational chemistry has enabled several projects aimed at discovering useful materials or catalysts. We acknowledge and address two recurring issues in the field of computational catalyst discovery. First, calculating macro-scale catalyst properties is not straightforward when using ensembles of atomic-scale calculations [e.g., density functional theory (DFT)]. We attempt to address this issue by creating a multi-scale model that estimates bulk catalyst activity using adsorption energy predictions from both DFT and machine learning models. The second issue is that many catalyst discovery efforts seek to optimize catalyst properties, but optimization is an inherently exploitative objective that is …


Effective Inhibition Of Sars-Cov-2 Entry By Heparin And Enoxaparin Derivatives, Ritesh Tandon, Joshua S. Sharp, Fuming Zhang, Vitor H. Pomin, Nicole M. Ashpole, Dipanwita Mitra, Martin G. Mccandless, Weihua Jin, Hao Liu, Poonam Sharma, Robert J. Linhardt Feb 2021

Effective Inhibition Of Sars-Cov-2 Entry By Heparin And Enoxaparin Derivatives, Ritesh Tandon, Joshua S. Sharp, Fuming Zhang, Vitor H. Pomin, Nicole M. Ashpole, Dipanwita Mitra, Martin G. Mccandless, Weihua Jin, Hao Liu, Poonam Sharma, Robert J. Linhardt

Faculty and Student Publications

Severe acute respiratory syndrome-related coronavirus 2 (SARS-CoV-2) has caused a pandemic of historic proportions and continues to spread globally, with enormous consequences to human health. Currently there is no vaccine, effective therapeutic, or prophylactic. As with other betacoronaviruses, attachment and entry of SARS-CoV-2 are mediated by the spike glycoprotein (SGP). In addition to its well-documented interaction with its receptor, human angiotensin-converting enzyme 2 (hACE2), SGP has been found to bind to glycosaminoglycans like heparan sulfate, which is found on the surface of virtually all mammalian cells. Here, we pseudotyped SARS-CoV-2 SGP on a third-generation lentiviral (pLV) vector and tested the …


Gut Microbiomes Of Freshwater Mussels (Unionidae) Are Taxonomically And Phylogenetically Variable Across Years But Remain Functionally Stable, Mark Mccauley, Marlène Chiarello, Carla L. Atkinson, Colin R. Jackson Feb 2021

Gut Microbiomes Of Freshwater Mussels (Unionidae) Are Taxonomically And Phylogenetically Variable Across Years But Remain Functionally Stable, Mark Mccauley, Marlène Chiarello, Carla L. Atkinson, Colin R. Jackson

Faculty and Student Publications

Freshwater mussels perform essential ecosystem functions, yet we have no information on how their microbiomes fluctuate over time. In this study, we examined temporal variation in the microbiome of six mussel species (Lampsilis ornata, Obovaria unicolor, Elliptio arca, Fusconaia cerina, Cyclonaias asperata, and Tritogonia verrucosa) sampled from the same river in 2016 and 2019. We examined the taxonomic, phylogenetic, and inferred functional (from 16S rRNA sequences) facets of their microbiome diversity. Significant differences between the two years were identified in five of the six species sampled. However, not all species that exhibited a temporally variable microbiome were functionally distinct across …


Transepithelial Anti-Neuroblastoma Response To Kale Among Four Vegetable Juices Using In Vitro Model Co-Culture System, John Piletz, Yuhan Mao, Debarshi Roy, Bilal Qizilbash, Eurielle Nkamssi, Enleyona Weir, Jessica Graham, Mary Emmanuel, Suwaira Iqbal, Kellie Brue, Bidisha Roy Sengupta Feb 2021

Transepithelial Anti-Neuroblastoma Response To Kale Among Four Vegetable Juices Using In Vitro Model Co-Culture System, John Piletz, Yuhan Mao, Debarshi Roy, Bilal Qizilbash, Eurielle Nkamssi, Enleyona Weir, Jessica Graham, Mary Emmanuel, Suwaira Iqbal, Kellie Brue, Bidisha Roy Sengupta

Faculty Publications

Juicing vegetables is thought to be an anticancer treatment. Support exists for a rank order of anticancer greens (kale > dandelion > lettuce > spinach) based on degrees of bioavailability of different phytochemicals, also offset by some noxious molecules (i.e., calcium-oxalate). We developed a new in vitro transepithelial anti-neuroblastoma model system. The juices were diluted as predicted once in the small intestine. They were applied to apical Caco-2Bbe1 cells atop dividing SH-SY5Y neuroblastoma cells, and changes in transepithelial electrical resistance (TEER) and cell growth were considered with juice spectroscopies. Studied first in monoculture, kale and dandelion were the most cytostatic juices on SH-SY5Ys, …


Application Of Zwitterions In Forward Osmosis: A Short Review, Yu-Hsuan Chiao, Arijit Sengupta, Micah Belle Marie Yap Ang, Shu-Ting Chen, Teow Yeit Haan, Jorge Almodovar, Wei-Song Hung, S. Ranil Wickramasinghe Feb 2021

Application Of Zwitterions In Forward Osmosis: A Short Review, Yu-Hsuan Chiao, Arijit Sengupta, Micah Belle Marie Yap Ang, Shu-Ting Chen, Teow Yeit Haan, Jorge Almodovar, Wei-Song Hung, S. Ranil Wickramasinghe

Chemical Engineering Faculty Publications and Presentations

Forward osmosis (FO) is an important desalination method to produce potable water. It was also used to treat different wastewater streams, including industrial as well as municipal wastewater. Though FO is environmentally benign, energy intensive, and highly efficient; it still suffers from four types of fouling namely: organic fouling, inorganic scaling, biofouling and colloidal fouling or a combination of these types of fouling. Membrane fouling may require simple shear force and physical cleaning for sufficient recovery of membrane performance. Severe fouling may need chemical cleaning, especially when a slimy biofilm or severe microbial colony is formed. Modification of FO membrane …


Effects Of Nitrogen Depletion On The Biosorption Capacities Of Neochloris Minuta And Neochloris Alveolaris For Five Heavy Metals, Dimitri Giarikos, Jessica Brown, Reza Razeghifard, Duy Vo, Ammy Castillo, Nikhil Nagabandi, Justin Gaffney, Miriam Zelden, Anna Antakshinova, Sara Rodriguez, Safiyah Muhammad Feb 2021

Effects Of Nitrogen Depletion On The Biosorption Capacities Of Neochloris Minuta And Neochloris Alveolaris For Five Heavy Metals, Dimitri Giarikos, Jessica Brown, Reza Razeghifard, Duy Vo, Ammy Castillo, Nikhil Nagabandi, Justin Gaffney, Miriam Zelden, Anna Antakshinova, Sara Rodriguez, Safiyah Muhammad

Chemistry and Physics Faculty Articles

Neochloris minuta and Neochloris alveolaris grown in nitrogen-rich (+ N) and nitrogen-depleted (-N) media were tested for their heavy metal maximum biosorption capacities (qmax) and adsorption percent efficiencies (R%). By removing nitrogen from the growth media, both algal species showed an increase in their lipid content and a decrease in their protein content. Langmuir and Freundlich adsorption isotherms were used to determine the qmax and adsorption efficiencies of the + N and −N algae in the recovery of Pb2+, Cd2+, Zn2+, Cu2+, and Ni2+. When comparing the …


Label‑Free Spectral Imaging To Study Drug Distribution And Metabolism In Single Living Cells, Qamar Alshammari, Rajasekharreddy Pala, Nir Katzir, Surya M. Nauli Feb 2021

Label‑Free Spectral Imaging To Study Drug Distribution And Metabolism In Single Living Cells, Qamar Alshammari, Rajasekharreddy Pala, Nir Katzir, Surya M. Nauli

Pharmacy Faculty Articles and Research

During drug development, evaluation of drug and its metabolite is an essential process to understand drug activity, stability, toxicity and distribution. Liquid chromatography (LC) coupled with mass spectrometry (MS) has become the standard analytical tool for screening and identifying drug metabolites. Unlike LC/MS approach requiring liquifying the biological samples, we showed that spectral imaging (or spectral microscopy) could provide high-resolution images of doxorubicin (dox) and its metabolite doxorubicinol (dox’ol) in single living cells. Using this new method, we performed measurements without destroying the biological samples. We calculated the rate constant of dox translocating from extracellular moiety into the cell and …