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2024

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Articles 241 - 270 of 1341

Full-Text Articles in Chemistry

Aging Characteristics Of Lithium-Ion Battery Under Fast Charging Based On Electrochemical-Thermal-Mechanical Coupling Model, Dong-Xu Zuo, Pei-Chao Li Sep 2024

Aging Characteristics Of Lithium-Ion Battery Under Fast Charging Based On Electrochemical-Thermal-Mechanical Coupling Model, Dong-Xu Zuo, Pei-Chao Li

Journal of Electrochemistry

The aging characteristics of lithium-ion battery (LIB) under fast charging is investigated based on an electrochemical-thermal-mechanical (ETM) coupling model. Firstly, the ETM coupling model is established by COMSOL Multiphysics. Subsequently, a long cycle test was conducted to explore the aging characteristics of LIB. Specifically, the effects of charging (C) rate and cycle number on battery aging are analyzed in terms of nonuniform distribution of solid electrolyte interface (SEI), SEI formation, thermal stability and stress characteristics. The results indicate that the increases in C rate and cycling led to an increase in the degree of nonuniform distribution of SEI, and thus …

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Optimization Of Channel Structure Of Alkaline Water Electrolyzer By Using An Expanded Mesh As A Bipolar Plate, Hai-Yan Xiong, Zhen-Xiao Zhu, Xin Gao, Chen-Ming Fan, Hui-Bao Luan, Bing Li Sep 2024

Optimization Of Channel Structure Of Alkaline Water Electrolyzer By Using An Expanded Mesh As A Bipolar Plate, Hai-Yan Xiong, Zhen-Xiao Zhu, Xin Gao, Chen-Ming Fan, Hui-Bao Luan, Bing Li

Journal of Electrochemistry

Alkaline water electrolysis (AWE) is the most mature technology for hydrogen production by water electrolysis. Alkaline water electrolyzer consists of multiple electrolysis cells, and a single cell consists of a diaphragm, electrodes, bipolar plates and end plates, etc. The existing industrial bipolar plate channel is concave-convex structure, which is manufactured by complicated and high-cost mold punching. This structure still results in uneven electrolyte flow and low current density in the electrolytic cell, further increasing in energy consumption and cost of AWE. Thereby, in this article, the electrochemical and flow model is firstly constructed, based on the existing industrial concave and …

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Chinese Chemical Society: First Young Scholars' Symposium On Electrosynthesis Held Successfully, Chinese Society Of Electrochemistry (Cse) Sep 2024

Chinese Chemical Society: First Young Scholars' Symposium On Electrosynthesis Held Successfully, Chinese Society Of Electrochemistry (Cse)

Journal of Electrochemistry

No abstract provided.

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Electronic Communication Between Co And Ru Sites Decorated On Nitrogen-Doped Carbon Nanotubes Boost The Alkaline Hydrogen Evolution Reaction, Meng-Ting Gao, Ying Wei, Xue-Meng Hu, Wenj-Jie Zhu, Qing-Qing Liu, Jin-Yuan Qiang, Wan-Wan Liu, Ying Wang, Xu Li, Jian-Feng Huang, Yong-Qiang Feng Sep 2024

Electronic Communication Between Co And Ru Sites Decorated On Nitrogen-Doped Carbon Nanotubes Boost The Alkaline Hydrogen Evolution Reaction, Meng-Ting Gao, Ying Wei, Xue-Meng Hu, Wenj-Jie Zhu, Qing-Qing Liu, Jin-Yuan Qiang, Wan-Wan Liu, Ying Wang, Xu Li, Jian-Feng Huang, Yong-Qiang Feng

Journal of Electrochemistry

Designing highly efficient Pt-free electrocatalysts with low overpotential for an alkaline hydrogen evolution reaction (HER) remains a significant challenge. Here, a novel and efficient cobalt (Co), ruthenium (Ru) bimetallic electrocatalyst composed of CoRu nanoalloy decorated on the N-doped carbon nanotubes (CoRu@N-CNTs), was prepared by reacting fullerenol with melamine via hydrothermal treatment and followed by pyrolysis. Benefiting from the electronic communication between Co and Ru sites, the as-obtained CoRu@N-CNTs catalyst exhibited superior electrocatalytic HER activity. To deliver a current density of 10 mA·cm–2, it required an overpotential of merely 19 mV along with a Tafel slope of 26.19 mV·dec …

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Immobilization Of Ni(Ii) On Amine-Functionalized Mesoporous Silica As Catalyst For Benzyl Alcohol Acetylation Reaction, Wardah Nabilah, Eko Sri Kunarti, Fajar Inggit Pambudi Sep 2024

Immobilization Of Ni(Ii) On Amine-Functionalized Mesoporous Silica As Catalyst For Benzyl Alcohol Acetylation Reaction, Wardah Nabilah, Eko Sri Kunarti, Fajar Inggit Pambudi

Makara Journal of Science

In this study, amine-functionalized and Ni(II)-immobilized mesoporous silica materials were synthesized. This research aimed to synthesize mesoporous silica based on rice husk ash functionalized with amine and immobilized with Ni(II). The activity of amine-functionalized and Ni(II)-immobilized mesoporous silica materials was studied for the acetylation of benzyl alcohol with acetic anhydride as the acetylating agent. First, mesoporous silica was synthesized using rice husk ash using the sol–gel method, followed by amine functionalization using (3-aminopropyl)triethoxysilane (APTES) and Ni(II) immobilization through ultrasonic treatment. The results obtained showed that amine-functionalized and Ni(II)-immobilized mesoporous silica (SiO2/APTES/Ni(II)) were successfully synthesized, confirmed by Fourier transform …

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Preliminary Molecular Study Of Chloramphenicol Anchoring On Laccase Enzyme From Trametes Hirsuta, Hanzhola Gusman Riyanto, Afiten Rahmin Sanjaya Sep 2024

Preliminary Molecular Study Of Chloramphenicol Anchoring On Laccase Enzyme From Trametes Hirsuta, Hanzhola Gusman Riyanto, Afiten Rahmin Sanjaya

Makara Journal of Science

Antibiotics are one of emerging pollutants generally emitted from livestock production and the food industry to the environment. The presence of this pollutant could initiate the development of resistant bacteria that can be fatal to human health. The degradation of antibiotics using enzymes or microbe could be an alternative because the residue or intermediate product is less harmful than of the conventional method. This research aims to support a preliminary study of the degradation of antibiotics using enzyme through molecular docking via Molecular Operating Environment software and molecular dynamics (MD) study via CABSFLEX 2.0 and WebGro macromolecular simulations. The molecular …

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Near-Infrared Ratiometric Hemicyanine Fluorescent Probes For Monitoring Mitochondrial Ph Dynamics In Live Cells During Oxidative Stress And Hypoxia, Sushil K. Dwivedi, Dilka Liyana Arachchige, Adenike Olowolagba, Mohamed Mahmoud, Subash Pandey, Tara Vohs, Haiying Liu, Rudy Luck Sep 2024

Near-Infrared Ratiometric Hemicyanine Fluorescent Probes For Monitoring Mitochondrial Ph Dynamics In Live Cells During Oxidative Stress And Hypoxia, Sushil K. Dwivedi, Dilka Liyana Arachchige, Adenike Olowolagba, Mohamed Mahmoud, Subash Pandey, Tara Vohs, Haiying Liu, Rudy Luck

Michigan Tech Publications

Novel near-infrared ratiometric molecules (probes A and B) produced by linking formyl-functionalized xanthene and methoxybenzene moieties, respectively, onto a xanthene-hemicyanine framework are detailed. Probe A exhibited a primary absorption peak at 780 nm and a shoulder peak at 730 nm and exhibited fluorescence at 740 nm↓ (signifies a downward shift in intensity upon acidification) in a pH 9.3 buffer and 780 nm↑ at pH 2.8 under excitation at 700 nm. Probe B featured absorptions at 618 and 668 nm at pH 3.2 and at 717 nm at pH 8.6, and fluorescence at 693 nm↑ at pH 3.2 and at 739 …

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Efforts Toward The Synthesis And Biological Evaluation Of Ym/Fr Analogs, Siyue Liu Sep 2024

Efforts Toward The Synthesis And Biological Evaluation Of Ym/Fr Analogs, Siyue Liu

Arts & Sciences Graduate Student Theses and Dissertations

Natural products FR900359 and YM254890, selective inhibitors of the Gq/11 protein signaling pathway, are crucial for therapeutic development, particularly in treating uveal melanoma. This dissertation focuses on efforts to understand the mechanisms behind this selective inhibition. A versatile synthetic approach to these natural product analogs and a potential method for evaluating their biological activity on the microelectrode array are presented. Chapter 1 provides an overview of Gq/11 proteins, detailing their roles in cellular signaling. Mutations lead to constitutively active oncogenic Gq/11 proteins, contributing to uveal melanoma. The building-block synthetic concept is introduced in the YM/FR synthesis, enabling relatively scalable and …

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Efforts Toward The Synthesis And Biological Evaluation Of Ym/Fr Analogs, Siyue Liu Sep 2024

Efforts Toward The Synthesis And Biological Evaluation Of Ym/Fr Analogs, Siyue Liu

Arts & Sciences Graduate Student Theses and Dissertations

Natural products FR900359 and YM254890, selective inhibitors of the Gq/11 protein signaling pathway, are crucial for therapeutic development, particularly in treating uveal melanoma. This dissertation focuses on efforts to understand the mechanisms behind this selective inhibition. A versatile synthetic approach to these natural product analogs and a potential method for evaluating their biological activity on the microelectrode array are presented. Chapter 1 provides an overview of Gq/11 proteins, detailing their roles in cellular signaling. Mutations lead to constitutively active oncogenic Gq/11 proteins, contributing to uveal melanoma. The building-block synthetic concept is introduced in the YM/FR synthesis, enabling relatively scalable and …

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Research On Development Status And Strategy Of Advanced Materials In Guangdong-Hong Kong-Macao Greater Bay Area, Ziwei Zhao, Can Wang, Weihua Wang, Qingli Huang Sep 2024

Research On Development Status And Strategy Of Advanced Materials In Guangdong-Hong Kong-Macao Greater Bay Area, Ziwei Zhao, Can Wang, Weihua Wang, Qingli Huang

Bulletin of Chinese Academy of Sciences (Chinese Version)

Advanced materials are an important source of new quality productivity. Guangdong-Hong Kong-Macao Greater Bay Area is now facing the internal and external pressure of manufacturing upgrading, and there is an urgent need to play the leading and supporting role of advanced materials in the construction of modernized industrial system. This study combs through the basic situation of the development of materials science and industry in Guangdong-Hong Kong-Macao Greater Bay Area, analyzes its advantages, characteristics and problems in depth, and puts forward a number of suggestions around how to develop materials science, technology, and industry in the Greater Bay Area.

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Synthesis Of Zno: Zro2 Nanocomposites Using Green Method For Medical Applications, Mohammed J. Tuama, Maysoon F. Alias Sep 2024

Synthesis Of Zno: Zro2 Nanocomposites Using Green Method For Medical Applications, Mohammed J. Tuama, Maysoon F. Alias

Karbala International Journal of Modern Science

These days, nanocomposites are very popular, especially in medical applications. The spread of diseases in general, and those caused by microbes and cancerous diseases in particular, and the increased resistance of these diseases to antibiotics, have led to the need for the rapid, low-cost, and environmentally friendly production of nanocomposites. To create the chemical G-ZnO: ZrO2 and S-ZnO: ZrO2 (green technique), two different plant extracts were utilized: Z. officinal and S. aromaticum. The effective synthesis and acceptable properties features of the nanoparticles were confirmed using characterization techniques such as X-ray diffraction (XRD), Fourier transform infrared (FTIR) , diffuse reflectance spectroscopy …

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A Preliminary Fuzzy Inference System For Predicting Atmospheric Ozone In An Intermountain Basin, John R. Lawson, Seth N. Lyman Sep 2024

A Preliminary Fuzzy Inference System For Predicting Atmospheric Ozone In An Intermountain Basin, John R. Lawson, Seth N. Lyman

Mathematics and Statistics Faculty Publications

High concentrations of ozone in the Uinta Basin, Utah, can occur after sufficient snowfall and a strong atmospheric anticyclone creates a persistent cold pool that traps emissions from oil and gas operations, where sustained photolysis of the precursors builds ozone to unhealthy concentrations. The basin's winter-ozone system is well understood by domain experts and supported by archives of atmospheric observations. Rules of the system can be formulated in natural language ("sufficient snowfall and high pressure leads to high ozone"), lending itself to analysis with a fuzzy-logic inference system. This method encodes human expertise as machine intelligence in a more prescribed …

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Uncovering The Pathway Of Serine Octamer Magic Number Cluster Formation During Electrospray Ionization: Experiments And Simulations., Vida Alinezhad, Yuen Ki Ng, Sanvid Mehta, Lars Konermann Sep 2024

Uncovering The Pathway Of Serine Octamer Magic Number Cluster Formation During Electrospray Ionization: Experiments And Simulations., Vida Alinezhad, Yuen Ki Ng, Sanvid Mehta, Lars Konermann

Chemistry Publications

Electrospray ionization (ESI) of serine (Ser) solution generates Ser8H+ as an abundant magic number cluster. ESI clustering of most other solutes yields nonspecific stoichiometries. It is unclear why Ser8H+ dominates in the case of Ser, and how Ser8H+ forms during ESI. Even the location of Ser8H+ formation is contentious (in solution, in ESI droplets, or elsewhere). Here we unravel key aspects of the L-Ser8H+ formation pathway. Harsh ion sampling conditions promote the collision-induced dissociation (CID) of regular ESI analytes. Unexpectedly, Ser8H+ was …

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Systematic Review On Isolation, Purification, Characterization, And Industrial Applications Of Thermophilic Microbial Α- Amylases, Rugaiyah A. Arfah, Sarlan Sarlan, Abdul Karim, Anita Anita, Ahyar Ahmad, Paulina Taba, Harningsih Karim, Siti Halimah Larekeng, Dorothea Agnes Rampisela, Rusdina Bte Ladju Sep 2024

Systematic Review On Isolation, Purification, Characterization, And Industrial Applications Of Thermophilic Microbial Α- Amylases, Rugaiyah A. Arfah, Sarlan Sarlan, Abdul Karim, Anita Anita, Ahyar Ahmad, Paulina Taba, Harningsih Karim, Siti Halimah Larekeng, Dorothea Agnes Rampisela, Rusdina Bte Ladju

Karbala International Journal of Modern Science

The α-amylase enzyme, sourced from diverse organisms, including plants, animals, and bacteria, plays a crucial role in multiple industries, notably food processing sectors like cakes, fruit juices, and starch syrup. Research identifies thermophilic organisms as prime sources of this enzyme thriving at temperatures ranging from 41°C to 122°C. The enzyme purification was carried out using liquid-liquid extraction, which involved the exchange of substances between two liquid phases that were immiscible or partially soluble. The optimal temperature for α-amylase was 45 to 90°C. The best pH for bacterial and fungal α-amylases ranged from 5.0 to 10.5 and 5.0 to 9.0. Based …

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Table Of Contents Sep 2024

Table Of Contents

Journal of the South Carolina Academy of Science

No abstract provided.

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The Effect Of Different Vegetable Oils (Macadamia Nut Oil And Walnut Oil) On The Coefficient Of Friction As A Finish For Oak Wood, Lee Dillon Sep 2024

The Effect Of Different Vegetable Oils (Macadamia Nut Oil And Walnut Oil) On The Coefficient Of Friction As A Finish For Oak Wood, Lee Dillon

Journal of the South Carolina Academy of Science

Slipping due to insufficient friction with flooring can cause fatal injuries in workplaces and homes. Oak wood flooring is commonly used in construction to build these environments. In the manufacturing process, wood finishing is conducted at the end of the process to strengthen the properties and longevity of the wood, although it could impact the coefficient of friction (COF) causing slip falls. Vegetable oils, such as macadamia nut and walnut oils, used as wood finishes have gained prominence due to their beneficial aspects to the environment. However, little is known about their effectiveness as a safe coating for wood floors. …

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Cortisol And Alpha-Synuclein Stability In Saliva Under Varying Storage And Handling Conditions, Mo Zheng, Sujata Srikanth, Jeremiah Carpenter, Delphine Dean Sep 2024

Cortisol And Alpha-Synuclein Stability In Saliva Under Varying Storage And Handling Conditions, Mo Zheng, Sujata Srikanth, Jeremiah Carpenter, Delphine Dean

Journal of the South Carolina Academy of Science

Parkinson’s disease (PD) is a progressive neurodegenerative disorder characterized by motor impairments and non-motor symptoms, significantly impacting patients' quality of life. Currently, cerebrospinal fluid (CSF) is the primary biofluid used for PD biomarker studies, notably α-synuclein, despite the invasive nature of lumbar puncture procedures. Recent work has shown that some of these PD biomarkers have been measured in saliva. As an alternative to CSF, saliva can be non-invasively self-collected by patients repeatedly over time to monitor biomarker levels. However, the stability of these biomarkers in saliva needs to be evaluated before saliva can be considered for patient self-collection studies. Therefore, …

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Glaciation Of Mixed-Phase Clouds: Insights From Bulk Model And Bin-Microphysics Large-Eddy Simulation Informed By Laboratory Experiment, Aaron Wang, Steve Krueger, Sisi Chen, Mikhail Ovchinnikov, Will Cantrell, Raymond Shaw Sep 2024

Glaciation Of Mixed-Phase Clouds: Insights From Bulk Model And Bin-Microphysics Large-Eddy Simulation Informed By Laboratory Experiment, Aaron Wang, Steve Krueger, Sisi Chen, Mikhail Ovchinnikov, Will Cantrell, Raymond Shaw

Michigan Tech Publications

Mixed-phase clouds affect precipitation and radiation differently from liquid and ice clouds, posing greater challenges to their representation in numerical simulations. Recent laboratory experiments using the Pi Cloud Chamber explored cloud glaciation conditions based on increased injection of ice-nucleating particles. In this study, we use two approaches to reproduce the results of the laboratory experiments: a bulk scalar mixing model and large-eddy simulation (LES) with bin microphysics. The first approach assumes a well-mixed domain to provide an efficient assessment of the mean cloud properties for a wide range of conditions. The second approach resolves the energy-carrying turbulence, the particle size …

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Destiny Functional Theory (Dft) Study Of Water Autoionization In Solvated Clusters, Kurt Kolasinski, Alex M. Salkowski Sep 2024

Destiny Functional Theory (Dft) Study Of Water Autoionization In Solvated Clusters, Kurt Kolasinski, Alex M. Salkowski

Chemistry Faculty Publications

We have implemented a cluster-continuum method using density functional theory (DFT) to model water clusters and various charged species derived from water. Two aims of this study are to determine the minimal basis required for proper modeling of water autoionization and the minimum number of explicit water molecules that are required to properly model the energetics of solvation. The thermodynamics of water autoionization converge following a modified power law to deliver chemically accurate values of the Gibbs energy change for autoionization with tractably small clusters. Convergence is slower and not exponential as assumed in previous work. We identify the n …

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Enhancing Cardiomyocyte Resilience To Ischemia-Reperfusion Injury: The Therapeutic Potential Of An Indole-Peptide-Tempo Conjugate (Iptc), Shanshan Hou, Xin Yan, Xiang Gao, Steffen Jockusch, K. Michael Gibson, Zhiying Shan, Lanrong Bi Sep 2024

Enhancing Cardiomyocyte Resilience To Ischemia-Reperfusion Injury: The Therapeutic Potential Of An Indole-Peptide-Tempo Conjugate (Iptc), Shanshan Hou, Xin Yan, Xiang Gao, Steffen Jockusch, K. Michael Gibson, Zhiying Shan, Lanrong Bi

Michigan Tech Publications

Ischemia/reperfusion (I/R) injury leads to apoptosis and extensive cellular and mitochondrial damage, triggered by the early generation and subsequent accumulation of mitochondrial reactive oxygen species (mtROS). This condition not only contributes to the pathology of I/R injury itself but is also implicated in a variety of other diseases, especially within the cardiovascular domain. Addressing mitochondrial oxidative stress thus emerges as a critical therapeutic target. In this context, our study introduces an indole-peptide-tempo conjugate (IPTC), a compound designed with dual functionalities: antioxidative properties and the ability to modulate autophagy. Our findings reveal that IPTC effectively shields H9C2 cardiomyocytes against hypoxia/reoxygenation (H/R) …

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Alphafold2 Modeling And Molecular Dynamics Simulations Of The Conformational Ensembles For The Sars-Cov-2 Spike Omicron Jn.1, Kp.2 And Kp.3 Variants: Mutational Profiling Of Binding Energetics Reveals Epistatic Drivers Of The Ace2 Affinity And Escape Hotspots Of Antibody Resistance, Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Gennady M. Verkhivker Sep 2024

Alphafold2 Modeling And Molecular Dynamics Simulations Of The Conformational Ensembles For The Sars-Cov-2 Spike Omicron Jn.1, Kp.2 And Kp.3 Variants: Mutational Profiling Of Binding Energetics Reveals Epistatic Drivers Of The Ace2 Affinity And Escape Hotspots Of Antibody Resistance, Nishank Raisinghani, Mohammed Alshahrani, Grace Gupta, Gennady M. Verkhivker

Mathematics, Physics, and Computer Science Faculty Articles and Research

AlphaFold2-based atomistic predictions of structures and conformational ensembles of the SARS-CoV-2 spike complexes with the host receptor ACE2 for the most dominant Omicron variants JN.1, KP.1, KP.2 and KP.3 to examine the mechanisms underlying the role of convergent evolution hotspots in balancing ACE2 binding and antibody evasion. Using the ensemble-based mutational scanning of the spike protein residues and computations of binding affinities, we identified binding energy hotspots and characterized the molecular basis underlying epistatic couplings between convergent mutational hotspots. The results suggested the existence of epistatic interactions between convergent mutational sites at L455, F456, Q493 positions that protect and restore …

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Breakthrough Conductivity Enhancement In Deep Eutectic Solvents Via Grotthuss-Type Proton Transport, Desiree Mae Prado, Clemens Burda, Anthony Jahng, Kayla Poling Sep 2024

Breakthrough Conductivity Enhancement In Deep Eutectic Solvents Via Grotthuss-Type Proton Transport, Desiree Mae Prado, Clemens Burda, Anthony Jahng, Kayla Poling

Faculty Scholarship

There is an increasing demand for the development of ion-conducting electrolytes for energy storage systems. Much attention is directed toward deep eutectic solvents as potential candidates. In the search for highly conductive systems, the possibility of designing deep eutectic solvents with Grotthuss-type proton transport is widely overlooked. Herein, ethaline, a mixture of choline chloride and ethylene glycol is used in a 1:2 molar ratio, to induce a significant conductivity increase with the addition of water and sulfuric acid (H₂SO₄). The achieved breakthrough conductivity is analyzed experimentally and simulated with ab initio molecular dynamics (AIMD). At sufficient water content, an H-bonding …

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C-H Amination Chemistry Mediated By Trinuclear Cu(I) Sites Supported By A Ligand Scaffold Featuring An Arene Platform And Tetramethylguanidinyl Residues, Meenakshi Sharma, Reece M. Fritz, Himanshu Bhatia, Joseph O. Adebanjo, Zhou Lu, Mohammad A. Omary, Thomas R. Cundari, Amitava Choudhury, Pericles Stavropoulos Sep 2024

C-H Amination Chemistry Mediated By Trinuclear Cu(I) Sites Supported By A Ligand Scaffold Featuring An Arene Platform And Tetramethylguanidinyl Residues, Meenakshi Sharma, Reece M. Fritz, Himanshu Bhatia, Joseph O. Adebanjo, Zhou Lu, Mohammad A. Omary, Thomas R. Cundari, Amitava Choudhury, Pericles Stavropoulos

Chemistry Faculty Research & Creative Works

Tripodal ligands that can encapsulate single or multiple metal sites in C3-symmetric geometric configurations constitute valuable targets for novel catalysts. Of particular interest in ligand development are efforts toward incorporating apical elements that exhibit little if any electron donicity, to enhance the electrophilic nature of a trans positioned active oxidant (e.g., metal-oxo, -nitrene). The tripodal ligand TMG3trphen-Arene has been synthesized, featuring an arene platform 1,3,5-substituted with phenylene arms possessing tetramethylguanidinyl (TMG) residues. Compound [(TMG3trphen-Arene) Cu3(μ-Cl)3] has been subsequently synthesized by extracting a Cu3(μ-Cl)3 cluster from anhydrous CuCl and shown to encapsulate a crown-shaped …

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Development And Benchmark Of Polarizable Models For Ions, Luke Landry Sep 2024

Development And Benchmark Of Polarizable Models For Ions, Luke Landry

Dissertations

Metalloproteins are ubiquitous in biology, playing crucial roles in diverse processes. Meanwhile, molecular simulations have become an important tool in scientific research. To accurately simulate metalloprotein systems, accounting for polarization and charge transfer effects is required. The fluctuating charge (FQ) model can effectively simulate the charge transfer effect, but the existing models often lack specificity for metalloproteins. In our research, a tailored FQ model for zinc-containing metalloproteins, leveraging the extended charge equilibration (EQeq) scheme, was introduced. CM5 charges were used as the target in our model parameterization, which offers advantages over RESP/CHELPG charges. Most notably, CM5 charges hold independence over …

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Improving Ligand Pharmacokinetics Via Bioisosteric Substitution Of Amides With 1, 2, 3-Triazoles While Maintaining Dopamine D4 Receptor Selectivity And Potency, Mohammad Alkhatib Sep 2024

Improving Ligand Pharmacokinetics Via Bioisosteric Substitution Of Amides With 1, 2, 3-Triazoles While Maintaining Dopamine D4 Receptor Selectivity And Potency, Mohammad Alkhatib

Theses and Dissertations

Several neurophysiological functions, such as attention, cognition, and emotional regulation, are regulated by the binding of dopamine on G-Protein coupled receptors. D4Rs are mainly located in the prefrontal cortex and the hippocampus and are known to have a key role in decision-making, memory formation, cognition, and attention. Administration of D4Rs- selective ligands during the preclinical studies enhance the outcomes and the results in animal models suffering from neuropsychiatric disorders, including ADHD, substance use disorders (SUD), and Alzheimer's disease. Recently, we reported a group of D4R-selective ligands with different efficacies depending on their phenylpiperazine ring scaffold to illustrate D4R function during …

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A Practical Guide To Light-Sheet Microscopy For Nanoscale Imaging: Looking Beyond The Cell, Stephanie N. Kramer, Jeanpun Antarasen, Cole R. Reinholt, Lydia Kisley Sep 2024

A Practical Guide To Light-Sheet Microscopy For Nanoscale Imaging: Looking Beyond The Cell, Stephanie N. Kramer, Jeanpun Antarasen, Cole R. Reinholt, Lydia Kisley

Faculty Scholarship

We present a comprehensive guide to light-sheet microscopy (LSM) to assist scientists in navigating the practical implementation of this microscopy technique. Emphasizing the applicability of LSM to image both static microscale and nanoscale features, as well as diffusion dynamics, we present the fundamental concepts of microscopy, progressing through beam profile considerations, to image reconstruction. We outline key practical decisions in constructing a home-built system and provide insight into the alignment and calibration processes. We briefly discuss the conditions necessary for constructing a continuous 3D image and introduce our home-built code for data analysis. By providing this guide, we aim to …

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Potential Nec2/Nek1 Inhibitor And Inh1 Analog N-[4-(2,4-Dimethylphenyl)-2-Thiazolyl]-4-Pyridinecarboxamide Via Hantzsch Thiazol Condensation, Robert E. Lee Sr, Isabella G. Mcdonald, Paige E. Heiple, Lukas D. Shelton Sep 2024

Potential Nec2/Nek1 Inhibitor And Inh1 Analog N-[4-(2,4-Dimethylphenyl)-2-Thiazolyl]-4-Pyridinecarboxamide Via Hantzsch Thiazol Condensation, Robert E. Lee Sr, Isabella G. Mcdonald, Paige E. Heiple, Lukas D. Shelton

Journal of the South Carolina Academy of Science

The potential active pharmaceutical ingredient (API), N-[4-(2,4-Dimethylphenyl)-2-thiazolyl]-4-pyridinecarboxamide (6) is a cancer cell metabolism mitosis inhibitor via the Nek2 and Hec1 enzymes. The three-step synthesis starts with the bromination of 1-(2,4-dimethylphenyl)ethan-1-one (1) using CuBr2 to produce 2-bromo-1-(2,4-dimethylphenyl)ethan-1-one (2) with a yield of 90%.[i],[ii],[iii] Followed by Hantzsch thiazol ring synthesis as (2) reacts with thiourea (3) and, resulting in 4-(2,4-dimethylphenyl)thiazol-2-amine (4)[iv] in 80% yield. Finally, isonicotinoyl chloride hydrochloride (5) and (4) reacted to form the amide (6).[v],[vi],[vii],[viii],[ix],[x] Characterization of the final product was determined …

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Examination Of Oncogenic Effects Of Environmental Pollutants, Andrew Ackerman, Matthew Behling, Brock Earley, Janay Vacharasin Sep 2024

Examination Of Oncogenic Effects Of Environmental Pollutants, Andrew Ackerman, Matthew Behling, Brock Earley, Janay Vacharasin

Journal of the South Carolina Academy of Science

Chemical byproducts produced by surrounding industrial complexes have polluted the local estuaries of Georgetown, South Carolina for several decades1. Previous studies completed by the EPA and SCDNR showed that the estuaries contained carcinogenic pollutants released from the local manufacturing plants1. One of the mentioned pollutants was dioxins which are produced during the paper bleaching process2. Dioxins are highly toxic compounds that have various carcinogenic effects on the organisms that inhabit the area. These previous studies were conducted over thirty years ago. Therefore, a current study to determine if chemical byproducts are contaminating local estuaries …

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Striatal Beat Frequency Interval Timing Model With Microgravity Stressor, Jason Michael Fitzgerald, Sorinel Oprisan Sep 2024

Striatal Beat Frequency Interval Timing Model With Microgravity Stressor, Jason Michael Fitzgerald, Sorinel Oprisan

Journal of the South Carolina Academy of Science

The Striatal Beat Frequency (SBF) model of interval timing uses frontal cortex (FC) neural oscillations to record the state of the brain at the reinforcement time Tc during fixed interval (FI) procedures in the long-term memory (LMEM). The state of the FC oscillators at any given time is stored in a short-term memory (SMEM) buffer. The SBF model uses the spiny neurons of the basal ganglia (BG) as coincidence detectors to produce beats between the content of the SMEM and LMEM. Across multiple species that can perform interval timing, there are two invariant properties: (a) the timing is precise, and …

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Development And Validation Of A Chemistry Laboratory Safety Knowledge, Attitudes, Practices, And Mindset Questionnaire, Claudine Garcia, Genejane Adarlo, Anna Carissa San Esteban, Armando M. Guidote Sep 2024

Development And Validation Of A Chemistry Laboratory Safety Knowledge, Attitudes, Practices, And Mindset Questionnaire, Claudine Garcia, Genejane Adarlo, Anna Carissa San Esteban, Armando M. Guidote

Health Sciences Faculty Publications

Accidents in chemistry laboratories can be prevented by fostering a safety culture - the institution’s knowledge, attitudes, practices (KAP), and mindset regarding laboratory safety. To effectively promote a safety culture, robust tools are essential for evaluating safety KAP and mindset. Hence, this study developed and validated a questionnaire that can rapidly measure laboratory safety KAP and mindset to guide targeted interventions aimed at enhancing the safety culture in chemistry laboratories. The study was drawn from existing validated questionnaires in constructing a tool comprising 40 items that can measure the safety KAP and mindset in chemistry laboratories. Using a cross-sectional design, …

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