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Full-Text Articles in Chemistry

The Reveal: A Technical Study And Conservation Treatment Of An Overpaint Portrait, Camille Ferrer Sep 2024

The Reveal: A Technical Study And Conservation Treatment Of An Overpaint Portrait, Camille Ferrer

Art Conservation Master's Projects

A severely damaged 19th-century oil painting depicting a portrait of a woman was treated at Patricia H. and E. Garman Art Conservation Department. A typed letter provided by the owner mentioned that it has been previously restored yet returned with unsatisfactory results. After further examination, the painting appeared to have been previously treated multiple times by different people. There was overpaint distinctly present on the face and later discovered to be present overall. The full state of condition of the painting was initially unknown due to the sum of the surface being overpainted. However, there were evidence of paint loss …


Positron Emission Tomography In Oncology And Environmental Science, Samantha Delaney Jun 2024

Positron Emission Tomography In Oncology And Environmental Science, Samantha Delaney

Dissertations, Theses, and Capstone Projects

The last half century has played witness to the onset of molecular imaging for the clinical assessment of physiological targets. While several medical imaging modalities allow for the visualization of the functional and anatomical properties of humans and living systems, few offer accurate quantitation and the ability to detect biochemical processes with low-administered drug mass doses. This limits how physicians and scientists may diagnose and treat medical issues, such as cancer, disease, and foreign agents.

A promising alternative to extant invasive procedures and suboptimal imaging modalities to assess the nature of a biological environment is the use of positron emission …


Development Of An Enhanced Sampling Workflow To Accelerate Molecular Docking With Sparse Biophysical Information, Zachary Stichter May 2024

Development Of An Enhanced Sampling Workflow To Accelerate Molecular Docking With Sparse Biophysical Information, Zachary Stichter

Masters Theses & Specialist Projects

Rapid docking of flexible biological macromolecules remains a significant open challenge in protein structure determination. While rigid docking is relatively simple with toolkits such as TagDock, a key obstacle to rapid flexible docking is the complexity and roughness of the free energy surface associated with protein conformational motion (often termed the many-minima problem), meaning conventional molecular dynamics methods do not effectively sample protein conformations near the interaction complex in accessible timescales. Methods such as metadynamics and replica exchange molecular dynamics exist to ameliorate this obstacle, yet these methods use nonphysical biases or random swaps to enhance sampling. In contrast, high …


A Comparative Analysis Of Field Electron Emission From Carbon Black Embedded Within Insulated Copper Hollowed Wires And Glass Tubes, Hatem A. Al-Braikat, Ahmad M D (Assa’D) Jaber, Adel M. Abuamr, Mazen A. Madanat, Aseel A. Al-Jbarart, M-Ali H. Al-Akhras, Marwan S. Mousa Apr 2024

A Comparative Analysis Of Field Electron Emission From Carbon Black Embedded Within Insulated Copper Hollowed Wires And Glass Tubes, Hatem A. Al-Braikat, Ahmad M D (Assa’D) Jaber, Adel M. Abuamr, Mazen A. Madanat, Aseel A. Al-Jbarart, M-Ali H. Al-Akhras, Marwan S. Mousa

Karbala International Journal of Modern Science

In this study, two different methods are used to investigate carbon black as a cold field electron emitter. The first method is to incorporate carbon black into a specially designed insulated copper hollowed wire. The wire has a cup-shaped structure created by electrochemical etching. The second method involves the incorporation of carbon black into narrow glass tubes. A Comparative analyses is carried out to evaluate the effectiveness of each method. To evaluate the performance of the samples, the current-voltage characteristics will be examined using field electron microscopes. This analysis will provide an understanding of the emission of the carbon black …


One-Pot Synthesis Green Zinc Oxide Nanoparticles Immobilized On Activated Carbon Derived From Pineapple Peel For Adsorption Of Pb(Ii), Vienna Saraswaty, Evyka Setya Aji, Ardi Ardiansyah, Ayu Hanifah, Nathania Puspitasari, Shella Permatasari Santoso, Sandy Budi Hartono, Chandra Risdian, Elsy Rahimi Chaldun, Henry Setiyanto Apr 2024

One-Pot Synthesis Green Zinc Oxide Nanoparticles Immobilized On Activated Carbon Derived From Pineapple Peel For Adsorption Of Pb(Ii), Vienna Saraswaty, Evyka Setya Aji, Ardi Ardiansyah, Ayu Hanifah, Nathania Puspitasari, Shella Permatasari Santoso, Sandy Budi Hartono, Chandra Risdian, Elsy Rahimi Chaldun, Henry Setiyanto

Karbala International Journal of Modern Science

The current study introduces a one-pot technique for synthesizing an environmentally benign and cheap composite adsorbent, namely ZnO-PPAC, for the adsorption of Pb(II). The designated adsorbent was prepared by incorporating green synthesized zinc oxide (ZnO) nanoparticles on activated carbon-derived from pineapple peel. The prepared adsorbents were characterized using XRD, SEM, EDS, FTIR, and BET techniques. The XRD pattern verifies that the ZnO was successfully synthesized and immobilized onto the PPAC in a one pot synthesis system. The surface areas of ZnOPPAC and PPAC adsorbents were 13.62 m2/g and 961.96 m2/g, respectively. The FTIR evaluation of the ZnO-PPAC adsorbent revealed several …


Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk Apr 2024

Hgs-3 The Influence Of A Tandem Cycling Program In The Community On Physical And Functional Health, Therapeutic Bonds, And Quality Of Life For Individuals And Care Partners Coping With Parkinson’S Disease, Leila Djerdjour, Jennifer L. Trilk

SC Upstate Research Symposium

Purpose Statement: Several studies have shown that aerobic exercise can have a positive impact on alleviating symptoms experienced by individuals with Parkinson's disease (PD). Despite this evidence, the potential benefits of exercise for both PD patients and their care partners (PD dyad) remain unexplored. This research project investigates the effectiveness, therapeutic collaborations, and physical outcomes of a virtual reality (VR) tandem cycling program specifically designed for PD dyads.

Methods: Following approval from the Prisma Health Institutional Review Board, individuals with PD were identified and screened by clinical neurologists. The pre-testing measures for PD dyads (N=9) included emotional and cognitive status …


Killing Cancer: Manipulating Hydrophobic Vanadium Complexes To Improve Anti-Cancer Activity, Levi Ausherman, Debbie C. Crans, Peter A. Lay, Maggi Braasch-Turi Apr 2024

Killing Cancer: Manipulating Hydrophobic Vanadium Complexes To Improve Anti-Cancer Activity, Levi Ausherman, Debbie C. Crans, Peter A. Lay, Maggi Braasch-Turi

SACAD: John Heinrichs Scholarly and Creative Activity Days

Hydrophobic vanadium complexes have recently shown improved anti-cancer activities compared to cisplatin. The hydrophobicity and anti-proliferative activity of [VO(Hshed)(dtb)] ([Hshed= N-(salicylideneaminato)-N’-(2-hydroxyethyl)-1,2-ethanediamine and dtb= 3,5-di(tert-butyl)catechol)]) have inspired the development of a library of hydrophobic vanadium complexes. Increasing the steric bulk of the catechol ligand has been shown to have a direct impact on hydrophobicity and anti-proliferative activities. Currently at Fort Hays State University, the Braasch-Turi group is synthesizing VO(HSHED)(dtb) to build up material to support the chemical analysis and biological assay performed by our collaborators at Colorado State University and the University of Sydney, Australia, respectively. In the future, we plan …


Apigenin Alleviates Autistic-Like Stereotyped Repetitive Behaviors And Mitigates Brain Oxidative Stress In Mice, Petrilla Jayaprakash, Dmytro Isaev, Keun-Hang Susan Yang, Rami Beiram, Murat Oz, Bassem Sadek Apr 2024

Apigenin Alleviates Autistic-Like Stereotyped Repetitive Behaviors And Mitigates Brain Oxidative Stress In Mice, Petrilla Jayaprakash, Dmytro Isaev, Keun-Hang Susan Yang, Rami Beiram, Murat Oz, Bassem Sadek

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Studying the involvement of nicotinic acetylcholine receptors (nAChRs), specifically α7-nAChRs, in neuropsychiatric brain disorders such as autism spectrum disorder (ASD) has gained a growing interest. The flavonoid apigenin (APG) has been confirmed in its pharmacological action as a positive allosteric modulator of α7-nAChRs. However, there is no research describing the pharmacological potential of APG in ASD. The aim of this study was to evaluate the effects of the subchronic systemic treatment of APG (10–30 mg/kg) on ASD-like repetitive and compulsive-like behaviors and oxidative stress status in the hippocampus and cerebellum in BTBR mice, utilizing the reference drug aripiprazole (ARP, 1 …


Synthesis, Molecular Characteristics, And Antibacterial Assessment Of Marine Hydroid Aqueous Extract-Based Silver Bio-Nanoparticles, Fredryk Mandey, Aulia Rhamdani Arfan, Rugaiyah Andi Arfah Mar 2024

Synthesis, Molecular Characteristics, And Antibacterial Assessment Of Marine Hydroid Aqueous Extract-Based Silver Bio-Nanoparticles, Fredryk Mandey, Aulia Rhamdani Arfan, Rugaiyah Andi Arfah

Makara Journal of Science

This investigation aims to synthesize, analyze the molecularity, and test the ability of bacterial inhibition capability of silver nanoparticles that have been synthesized by simply mixing silver nitrate and aqueous extracts of marine natural products with and without the addition of amylum as a stabilizing agent. This research, with and without the addition of amylum as a stabilizing agent, obtained 39.0 and 55.2 mg of solids of round-shaped morphology silver nanoparticles with diameters of 87.9 and 103.0 nm., respectively. In addition, the antibacterial testing assay against Staphylococcus aureus and Escherichia coli showed some considerably good results. S. aureus with the …


Multi-Scale Simulations Of Dynamic Protein Structures And Interactions, Yumeng Zhang Mar 2024

Multi-Scale Simulations Of Dynamic Protein Structures And Interactions, Yumeng Zhang

Doctoral Dissertations

Intrinsically disordered proteins (IDPs) are functional proteins that lack stable tertiary structures in the unbound state. They frequently remain dynamic even within specific complexes and assemblies. IDPs are major components of cellular regulatory networks and have been associated with cancers, diabetes, neurodegenerative diseases, and other human diseases. Computer simulations are essential for deriving a molecular description of the disordered protein ensembles and dynamic interactions for mechanistic understanding of IDPs in biology, diseases, and therapeutics. However, accurate simulation of the heterogeneous ensembles and dynamic interactions of IDPs is extremely challenging because of both the prohibitive computational cost and demanding force field …


High Resolution Mass Spectrometry As A Platform For The Analysis Of Polyoxometalates, Their Solution Phase Dynamics, And Their Biological Interactions., Daniel T. Favre Mar 2024

High Resolution Mass Spectrometry As A Platform For The Analysis Of Polyoxometalates, Their Solution Phase Dynamics, And Their Biological Interactions., Daniel T. Favre

Doctoral Dissertations

Polyoxometalates (POMs) are a class of inorganic molecule of increasing interest to the inorganic, bioinorganic and catalytic communities among many others. While their prevalence in research has increased, tools and methodologies for the analysis of their fundamental characteristics still need further development. Decavanadate (V10) specifically has been postulated to have several unique properties that have not been confirmed independently. Mass spectrometry (MS) and its ability to determine the composition of solution phase species by both mass and charge is uniquely well suited to the analysis of POMs. In this work we utilized high-resolution mass spectrometry to characterize V10 in aqueous …


Methionyl-Trna Synthetase Synthetic And Proofreading Activities Are Determinants Of Antibiotic Persistence, Whitney N. Wood, Miguel Angel Rubio, Lorenzo Eugenio Leiva, Gregory J. Phillips, Michael Ibba Mar 2024

Methionyl-Trna Synthetase Synthetic And Proofreading Activities Are Determinants Of Antibiotic Persistence, Whitney N. Wood, Miguel Angel Rubio, Lorenzo Eugenio Leiva, Gregory J. Phillips, Michael Ibba

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Bacterial antibiotic persistence is a phenomenon where bacteria are exposed to an antibiotic and the majority of the population dies while a small subset enters a low metabolic, persistent, state and are able to survive. Once the antibiotic is removed the persistent population can resuscitate and continue growing. Several different molecular mechanisms and pathways have been implicated in this phenomenon. A common mechanism that may underly bacterial antibiotic persistence is perturbations in protein synthesis. To investigate this mechanism, we characterized four distinct metG mutants for their ability to increase antibiotic persistence. Two metG mutants encode changes near the catalytic site …


Analysis Of Botulinum Toxin A And Interacting Proteins In Skeletal Muscle Cells: An Investigation Into The Mechanisms Of Botulinum Toxin A As A Treatment For Chronic Exertional Compartment Syndrome, Lauren R. Kee Mar 2024

Analysis Of Botulinum Toxin A And Interacting Proteins In Skeletal Muscle Cells: An Investigation Into The Mechanisms Of Botulinum Toxin A As A Treatment For Chronic Exertional Compartment Syndrome, Lauren R. Kee

ELAIA

Background Chronic exertional compartment syndrome (CECS) is a condition in which muscle tissue expands against the surrounding fascia during activity and is compressed along with the nerves and blood vessels within the muscle compartment, leading to abnormally high intracompartmental pressure (ICP) and debilitating pain. Treatment typically includes fasciotomy, which results in significant levels of CECS recurrence; however, botulinum toxin A (BoNT-A) injection has recently been seen to decrease both ICP and pain through an unknown mechanism with little to no recurrence. Methods In this study, PyRosetta was used to model the probability of docking interaction between BoNT-A light or heavy …


Β-Sheets Mediate The Conformational Change And Allosteric Signal Transmission Between The Aslov2 Termini, Sian Xiao, Mayar Terek Ibrahim, Gennady M. Verkhivker, Brian D. Zoltowski, Peng Tao Mar 2024

Β-Sheets Mediate The Conformational Change And Allosteric Signal Transmission Between The Aslov2 Termini, Sian Xiao, Mayar Terek Ibrahim, Gennady M. Verkhivker, Brian D. Zoltowski, Peng Tao

Mathematics, Physics, and Computer Science Faculty Articles and Research

Avena sativa phototropin 1 light-oxygen-voltage 2 domain (AsLOV2) is a model protein of Per-Arnt-Sim (PAS) superfamily, characterized by conformational changes in response to external environmental stimuli. This conformational change begins with the unfolding of the N-terminal A'α helix in the dark state followed by the unfolding of the C-terminal Jα helix. The light state is characterized by the unfolded termini and the subsequent modifications in hydrogen bond patterns. In this photoreceptor, β-sheets are identified as crucial components for mediating allosteric signal transmission between the two termini. Through combined experimental and computational investigations, the Hβ …


Novel Inhibitors To Mmpl3 Transporter Of Mycobacterium Tuberculosis By Structure-Based High-Throughput Virtual Screening And Molecular Dynamics Simulations, Hetanshi Choksi, Justin Carbone, Nicholas J. Paradis, Lucas Bennett, Candice Bui-Linh, Chun Wu Mar 2024

Novel Inhibitors To Mmpl3 Transporter Of Mycobacterium Tuberculosis By Structure-Based High-Throughput Virtual Screening And Molecular Dynamics Simulations, Hetanshi Choksi, Justin Carbone, Nicholas J. Paradis, Lucas Bennett, Candice Bui-Linh, Chun Wu

Faculty Scholarship for the College of Science & Mathematics

Tuberculosis (TB)-causing bacterium Mycobacterium tuberculosis (Mtb) utilizes mycolic acids for building the mycobacterial cell wall, which is critical in providing defense against external factors and resisting antibiotic action. MmpL3 is a secondary resistance nodulation division transporter that facilitates the coupled transport of mycolic acid precursor into the periplasm using the proton motive force, thus making it an attractive drug target for TB infection. In 2019, X-ray crystal structures of MmpL3 from M. smegmatis were solved with a promising inhibitor SQ109, which showed promise against drug-resistant TB in Phase II clinical trials. Still, there is a pressing need to discover more …


Induction Of Neuroinflammation And Brain Oxidative Stress By Brain-Derived Extracellular Vesicles From Hypertensive Rats, Xinqian Chen, Xin Yan, Leah Gingerich, Qing Hui Chen, Lanrong Bi, Zhiying Shan Mar 2024

Induction Of Neuroinflammation And Brain Oxidative Stress By Brain-Derived Extracellular Vesicles From Hypertensive Rats, Xinqian Chen, Xin Yan, Leah Gingerich, Qing Hui Chen, Lanrong Bi, Zhiying Shan

Michigan Tech Publications, Part 2

Neuroinflammation and brain oxidative stress are recognized as significant contributors to hypertension including salt sensitive hypertension. Extracellular vesicles (EVs) play an essential role in intercellular communication in various situations, including physiological and pathological ones. Based on this evidence, we hypothesized that EVs derived from the brains of hypertensive rats with salt sensitivity could trigger neuroinflammation and oxidative stress during hypertension development. To test this hypothesis, we compared the impact of EVs isolated from the brains of hypertensive Dahl Salt-Sensitive rats (DSS) and normotensive Sprague Dawley (SD) rats on inflammatory factors and mitochondrial reactive oxygen species (mtROS) production in primary neuronal …


Antioxidant Properties Of Kombucha Beverage Infused With Ganoderma Lucidum And Green Tea From Camellia Sinensis (L.) Kuntze With Several Fermentation Times, Rizki Rabeca Elfirta, Pamungkas Rizki Ferdian, Iwan Saskiawan, Tri Hadi Handayani, Kayla Faza Gustafri Mandalika, Rini Riffiani, Kasirah Kasirah, Ukhradiya Magharaniq Safira Purwanto Feb 2024

Antioxidant Properties Of Kombucha Beverage Infused With Ganoderma Lucidum And Green Tea From Camellia Sinensis (L.) Kuntze With Several Fermentation Times, Rizki Rabeca Elfirta, Pamungkas Rizki Ferdian, Iwan Saskiawan, Tri Hadi Handayani, Kayla Faza Gustafri Mandalika, Rini Riffiani, Kasirah Kasirah, Ukhradiya Magharaniq Safira Purwanto

Karbala International Journal of Modern Science

Kombucha is a functional beverage produced through the fermentation of infused tea or Camelia sinensis (L.) Kuntze (CS) by a symbiotic culture of bacteria and yeast. Apparently, the substrate of kombucha can be substituted to enhance its functional properties. Ganoderma lucidum (GL) is a potential substrate reported to have health benefits. This study aims to evaluate antioxidant properties by comparing different formulations and fermentation times. The formulations prepared in the present study varied in the compositions of GL and CS substrates, namely F1 (100% GL), F2 (75% GL: 25% CS), F3 (50% GL: 50% CS), F4 (25% GL: 75% CS), …


Raw Nmr Data For Tripeptides, David J. Michaelis, Scott R. Burt, Mariur Rodriguez Moreno, Nye C. Johnson, Christopher B. Stewart, Mary L. Setelin, Adam X. Wayment, Braxton M. Felix Feb 2024

Raw Nmr Data For Tripeptides, David J. Michaelis, Scott R. Burt, Mariur Rodriguez Moreno, Nye C. Johnson, Christopher B. Stewart, Mary L. Setelin, Adam X. Wayment, Braxton M. Felix

ScholarsArchive Data

This data set contains primary data for 50 tripeptides that were generated as part of an advanced undergraduate laboratory experience in solid phase peptide synthesis. The raw data can be processed sing NMR interpretation software and can be used as problems for exams and quizzes or as supplementary materials for a laboratory experience


Toward A Coordinated Understanding Of Hydro-Biogeochemical Root Functions In Tropical Forests For Application In Vegetation Models, Daniela F. Cusack, Bradley Christoffersen, Chris M. Smith-Martin, Kelly M. Andersen, Amanda L. Cordeiro, Katrin Fleischer, S. Joseph Wright, Nathaly R. Guerrero-Ramírez, Laynara F. Lugli, Lindsay A. Mcculloch, Mareli Sanchez-Julia, Sarah A. Batterman, Caroline Dallstream, Claire Fortunel, Laura Toro, Lucia Fuchslueger, Michelle Y. Wong, Daniela Yaffar, Joshua B. Fisher, Marie Arnaud, Lee H. Dietterich, Shalom D. Addo-Danso, Oscar J. Valverde-Barrantes, Monique Weemstra, Jing Cheng Ng, Richard J. Norby Feb 2024

Toward A Coordinated Understanding Of Hydro-Biogeochemical Root Functions In Tropical Forests For Application In Vegetation Models, Daniela F. Cusack, Bradley Christoffersen, Chris M. Smith-Martin, Kelly M. Andersen, Amanda L. Cordeiro, Katrin Fleischer, S. Joseph Wright, Nathaly R. Guerrero-Ramírez, Laynara F. Lugli, Lindsay A. Mcculloch, Mareli Sanchez-Julia, Sarah A. Batterman, Caroline Dallstream, Claire Fortunel, Laura Toro, Lucia Fuchslueger, Michelle Y. Wong, Daniela Yaffar, Joshua B. Fisher, Marie Arnaud, Lee H. Dietterich, Shalom D. Addo-Danso, Oscar J. Valverde-Barrantes, Monique Weemstra, Jing Cheng Ng, Richard J. Norby

Biology, Chemistry, and Environmental Sciences Faculty Articles and Research

Tropical forest root characteristics and resource acquisition strategies are underrepresented in vegetation and global models, hampering the prediction of forest–climate feedbacks for these carbon-rich ecosystems. Lowland tropical forests often have globally unique combinations of high taxonomic and functional biodiversity, rainfall seasonality, and strongly weathered infertile soils, giving rise to distinct patterns in root traits and functions compared with higher latitude ecosystems. We provide a roadmap for integrating recent advances in our understanding of tropical forest belowground function into vegetation models, focusing on water and nutrient acquisition. We offer comparisons of recent advances in empirical and model understanding of root characteristics …


Investigations Of The Eutectic Formation And Skin Rejuvenation By Hyaluronan - Kojic Acid Dipalmitate System, Syed Waqar Hussain Shah, Sumbal Imran, Iram Bibi, Kashif Ali, Nadia Bashir Feb 2024

Investigations Of The Eutectic Formation And Skin Rejuvenation By Hyaluronan - Kojic Acid Dipalmitate System, Syed Waqar Hussain Shah, Sumbal Imran, Iram Bibi, Kashif Ali, Nadia Bashir

Karbala International Journal of Modern Science

Eutectic phenomenon has been investigated in binary system based on biopolymer hyaluronan (HN) and kojic acid dipalmitate (KAD). Solid-liquid phase diagram showed a significant dependence of melting points on weight fraction of KAD up to KAD < 0.5. A negligible regain to melting temperature of pure KAD occurred later. Simulations of molecular mechanics using a four-unit segment of HN and KAD revealed the interaction between carbonyl of KAD with 4-OH on N-acetylglucosamine unit of oligomer. Infrared vibrational spectroscopy also endorsed the existence of a weakly interacting system. Such behavior was expected due to steric hinderance and rigidity of biopolymer. The thermal decomposition temperature of HN (i.e., 215 °C) was increased to 322 °C in HK50 having HN and KAD in 1:50 w/w. Bioelectric impedance analysis revealed that these green materials could promote skin health in humans.


Synthesis And Characterization Of Renewable Heterogeneous Catalyst Zno Supported Biogenic Silica From Pineapple Leaves Ash For Sustainable Biodiesel Conversion, Nadila Pratiwi, Suriati Eka Putri, Yulia Shinta, Arya Ibnu Batara, Diana Eka Pratiwi, Abd Rahman, Nur Ahmad, Heryanto Heryanto Feb 2024

Synthesis And Characterization Of Renewable Heterogeneous Catalyst Zno Supported Biogenic Silica From Pineapple Leaves Ash For Sustainable Biodiesel Conversion, Nadila Pratiwi, Suriati Eka Putri, Yulia Shinta, Arya Ibnu Batara, Diana Eka Pratiwi, Abd Rahman, Nur Ahmad, Heryanto Heryanto

Karbala International Journal of Modern Science

This study reports on the first case of the low-cost and environmentally friendly ZnO/SiO2 heterogeneous catalyst from pineapple leaves ash (PLA). Catalyst shows excellent performance in catalyzing the transesterification of waste cooking oil (WCO) with methanol for biodiesel conversion. This study focuses on assessing the influence of Zn content on physicochemical characteristics, using XRD, FTIR, SEM, and N2 adsorption-desorption methods. In addition, three different Zn content levels (20, 25, and 30 %wt) were applied. The results showed that all ZnO/SiO2 samples exhibited characteristics suitable for use as catalyst with an average crystallite size of 31.83-34.15 nm, and a surface area …


Butterworth Filter To Reduce Reactivity Fluctuations, Daniel Suescún-Díaz, Geraldyne Ule-Duque, Luis E. Cardoso-Páez Feb 2024

Butterworth Filter To Reduce Reactivity Fluctuations, Daniel Suescún-Díaz, Geraldyne Ule-Duque, Luis E. Cardoso-Páez

Karbala International Journal of Modern Science

In this study, we introduce the calculation of reactivity in nuclear reactors. The proposed method uses the Euler-Maclaurin series to approximate the integral in the inverse equation of point kinetics. The approximation is done with the first three terms, the first term represents the approximation of a zero-order sum, the second term the trapezoidal rule and the third term the first Bernoulli number. These three terms improve the approximation, along with an estimate of the neutron density using the prompt jump approximation. To reduce neutron density fluctuations, a second-order Butterworth filter for the reactivity calculation was implemented, which offers the …


Machine Learning Model And Molecular Docking For Screening Medicinal Plants As Hiv-1 Reverse Transcriptase Inhibitors, Muthia Rahayu Iresha, Firdayani Firdayani, Agam Wira Sani, Nihayatul Karimah, Shelvi Listiana, Irfansyah Yudhi Tanasa, Arief Sartono, Ayu Masyita Feb 2024

Machine Learning Model And Molecular Docking For Screening Medicinal Plants As Hiv-1 Reverse Transcriptase Inhibitors, Muthia Rahayu Iresha, Firdayani Firdayani, Agam Wira Sani, Nihayatul Karimah, Shelvi Listiana, Irfansyah Yudhi Tanasa, Arief Sartono, Ayu Masyita

Karbala International Journal of Modern Science

The human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) plays a significant role in viral replication and is one of the targets for anti-HIV. However, a mutation in viral strains rapidly developed the resistance of the com-pounds to the protein, reducing the effectiveness of the inhibitors. This work seeks to utilize machine learning-based quantitative structure-activity relationship (QSAR) analysis in combination with molecular docking simulations to forecast the presence of active compounds derived from medicinal plants. Specifically, the objective is to identify com-pounds that have the potential to operate as inhibitors of HIV-1 reverse transcriptase (RT), encompassing both wild-type and …


Unimer Suppression Enables Supersaturated Homopolymer Swollen Micelles With Long-Term Stability After Glassy Entrapment, Eric R. Williams, Christian X. Ruff, Morgan Stefik Feb 2024

Unimer Suppression Enables Supersaturated Homopolymer Swollen Micelles With Long-Term Stability After Glassy Entrapment, Eric R. Williams, Christian X. Ruff, Morgan Stefik

Faculty Publications

Micelle sizes are critical for a range of applications where the simple ability to adjust and lock in specific stable sizes has remained largely elusive. While micelle swelling agents are well-known, their dynamic re-equilibration in solution implies limited stability. Here, a non-equilibrium processing sequence is studied where supersaturated homopolymer swelling is combined with glassy-core (“persistent”) micelles. This path-dependent process was found to sensitively depend on unimer concentration as revealed by DLS, SAXS, and TEM analysis. Here, lower-selectivity solvent combinations led to the formation of unimer-homopolymer aggregates and eventual precipitation, reminiscent of anomalous micellization. In contrast, higher-selectivity solvents enabled supersaturated homopolymer …


Multi-Agent System For Portfolio Profit Optimization For Future Stock Trading, Usha Devi, Mohan R Feb 2024

Multi-Agent System For Portfolio Profit Optimization For Future Stock Trading, Usha Devi, Mohan R

Karbala International Journal of Modern Science

Stock trading highly contributes to the economic growth of the country. The stock trading objective is to earn profits with buy/sell/hold decisions on the set of stocks in the portfolio. The portfolio optimization problem is finding the decision sequence that leads to higher profit and lower risk. Portfolio optimization is challenging due to complex price history patterns and an uncertain environment. Incorrect decisions in stock trading lead to massive losses. The proposed Multi-Agent System for Portfolio Profit Optimization (MASPPO) aims to optimize trading profit and reduce risk with accurate predictions. The proposed model integrates the Fuzzy c-means with the Deep …


College Of Natural Sciences 2023 Year-End Publication, College Of Natural Sciences Feb 2024

College Of Natural Sciences 2023 Year-End Publication, College Of Natural Sciences

College of Natural Sciences Newsletters and Reports

Page 1 Dean's Message
Page 3 Department Highlights
Page 4 One Day for State
Page 5 Noble Prize Winner Speaks on Campus
Page 6-7 Faculty Excellence
Page 8-9 Student Excellence
Page 10 Outreach Program
Page 10 Events and Traditions
Page 11 Connections Abroad
Page 12 Student Spotlight
Page 13 Alumni Spotlight
Page 14 First Ever Drone Day
Page 15 Grand Opening of POET Bioproducts Center
Page 16 Work Anniversaries


An Itpa Enzyme With Improved Substrate Selectivity, Nicholas E. Burgis, Kandise Vanwormer, Devin Robbins, Jonathan Smith Feb 2024

An Itpa Enzyme With Improved Substrate Selectivity, Nicholas E. Burgis, Kandise Vanwormer, Devin Robbins, Jonathan Smith

Chemistry and Biochemistry Faculty Publications

Recent clinical data have identified infant patients with lethal ITPA deficiencies. ITPA is known to modulate ITP concentrations in cells and has a critical function in neural development which is not understood. Polymorphism of the ITPA gene affects outcomes for both ribavirin and thiopurine based therapies and nearly one third of the human population is thought to harbor ITPA polymorphism. In a previous site-directed mutagenesis alanine screen of the ITPA substrate selectivity pocket, we identified the ITPA mutant, E22A, as a gain-of function mutant with enhanced ITP hydrolysis activity. Here we report a rational enzyme engineering experiment to investigate the …


Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave Feb 2024

Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave

Dissertations, Theses, and Capstone Projects

The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the …


Table Of Contents Jan 2024

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.


Genome-Wide Profiling Of Novel Conserved Zea Mays Micrornas Along With Their Key Biological, Molecular And Cellular Targets And Validation Using An Rt-Pcr Platform, Abdul Baqi, Sami Ullah, Muhammad Ayub, Muhammad Zafar Saleem, Ghulam Mustafa Khan, Asad Ullah Jan 2024

Genome-Wide Profiling Of Novel Conserved Zea Mays Micrornas Along With Their Key Biological, Molecular And Cellular Targets And Validation Using An Rt-Pcr Platform, Abdul Baqi, Sami Ullah, Muhammad Ayub, Muhammad Zafar Saleem, Ghulam Mustafa Khan, Asad Ullah

Karbala International Journal of Modern Science

MicroRNAs (miRNAs), which are typically non-coding RNAs that start off as endogenous molecules and regulate post-transcriptional levels of gene expression by mRNA degradation or translational repression. They are 18–26 nucleotides long, evolutionarily conserved and essential for predicting novel miRNAs in a variety of plants. Maize (Zea mays) is a significant food and forage crop in the globe today. In the present study, many maize miRNAs have been found to be associated with both plant development and responses to stress. In this study, 66 unique conserved maize miRNAs from 65 different miRNA families were predicted using several genomics-based methods …