Physical Sciences and Mathematics Commons^™

Molecular Detection Of Genes Encoded For Biofilm Formation In Bacteria Isolated From The Oral Cavity Of Patients, Tebarek Al-Taei, Ali A. Al-Hisnawi

Karbala International Journal of Modern Science

Background: A biofilm is a collection of the microbial cells attached to the surface that are encased in a matrix of extracellular polymers. Biofilm formation creates a physical and chemical barrier that prevents antibiotics from reaching bacterial cells, resulting in treatment failure and reinfection. The present study aimed to investigate the biofilm formation in bacteria isolated from the oral cavity of patients.

Methods: In this study, 150 bacterial isolates were obtained from tooth and gum surface swabs of male and female patients of different ages who visited specialized centers and dental clinics in Babylon City after they were clinically diagnosed …

Nonenzymatic Glucose Biosensor Based On Selective Reduction Of Silver Ions, Maryam Sarlak, Shankar B. Rananavare

Chemistry Faculty Publications and Presentations

A nonenzymatic conductivity-based glucose biosensor, reported here, designed for potential noninvasive measurement in accessible biofluids such as saliva, sweat, and tears. The sensor exploits a classic Tollens’ silvering process that deposits metallic silver on a sensitized surface via a quantitative, selective reduction of silver ions by glucose. Of the two surface sensitization methods used, the self-assembled bifunctional thiol/silane surfactant yields a more stable and sensitive sensor than tin(II) chloride. The conductometric sensor consists of two spiral interdigitated silver electrodes fabricated by lithography and wet etching. The sensor impedance changes after selective metallic silver deposition between the electrodes. The sensor exhibits …

Long-Range Fit: A Software Package For The Representation And Study Of Long-Range Molecular Interactions, Adrian L. Batista-Planas, Ernesto Quintas-Sánchez, Richard Dawes

Chemistry Faculty Research & Creative Works

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions with electrostatic, induction, and dispersion as the main components play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly …

Discovery Of Horsfieldia Macrothyrsa Bioactives With Cytotoxic Effects On Breast Cancer Cells Through In Vitro And Docking Analyses, Megawati Megawati, Akhmad Darmawan, Agus Budiawan Naro Putra, Kartika Dyah Palupi, Marissa Angelina, Ahmad Randy, Siska Andrina Kusumastuti, Faris Hermawan, Sumi Hudiyono

Karbala International Journal of Modern Science

This study investigated the phytochemical constituents and biological activities of Horsfieldia macrothyrsa leaves to identify their bioactive compounds. Methanol extracts were fractionated using n-hexane and ethyl acetate, followed by silica gel column chromatography with a stepwise polarity gradient. From 100 g of powdered leaves, three major    compounds were successfully isolated from the ethyl acetate fraction: 1-(2,4,6-trihydroxyphenyl)dodecan-1-one (1), sesamin (2), and β-sitosterol (3). Their chemical structures were confirmed using UV, IR, LC–MS/MS, and NMR  spectroscopy. Biological activities of the fractions and isolates were evaluated through DPPH antioxidant assays, α-glucosidase inhibition for antidiabetic activity, MTT …

The Structure, Pathogenesis, And Inhibition Of The P53-Mdm2 Pathway, Amanda L. Brown, Xiaoying Lian, Qian Wang

Faculty Publications

The p53 tumor suppressor protein plays a central role in maintaining genomic stability by regulating cell cycle arrest, apoptosis, and DNA repair under cellular stress. Mouse double minute 2 (MDM2), an E3 ubiquitin ligase, negatively regulates p53 via direct binding and proteasomal degradation. Overexpression or amplification of MDM2 can disrupt this pathway and promote tumorigenesis, even in cancers with wild-type p53. This review outlines the structural features of MDM2, particularly its N-terminal hydrophobic pocket and C-terminal RING domain, and their roles in p53 regulation. We further examine the pathological effects of MDM2 dysregulation and SNPs linked to increased cancer risk. …

Selective Reversal Of Cu-Amyloid Aggregation Monitored In Real Time By Fluorescence Anisotropy: Ni-Bme-Dach Vs Edta Benchmarks, Alyssa N. Schroeder, Eleanor K. Adams, Dane C. Frost, Erica Lopez, Jennie R. Giacomini, Marilyn R. Mackiewicz

Chemistry Faculty Publications and Presentations

Metal dyshomeostasis, particularly involving Cu2+, is increasingly recognized as a key contributor to amyloid-β (Aβ) aggregation and neurotoxicity in Alzheimer’s disease, motivating the development of chelators capable of selectively disrupting pathogenic metal-Aβ interactions without perturbing essential biological metals. Here, we employ steady-state fluorescence anisotropy as a real-time probe of TAMRA-Aβ1–42 rotational mobility to quantify metal-induced aggregation and its reversibility by two chelators with distinct selectivities: EDTA, a broad-spectrum benchmark, and Ni-bme-dach, a sulfur-rich metallodithiolate with high Cu affinity. Cu2+ induces the most significant increases in anisotropy, consistent with rapid formation of large nanoscale aggregates, while Fe3+ produces moderate aggregation and …

Early Detection Of Infectious Diseases: A Review Of Recent Advances In Pathogen Identification, Molecular Tools, And Metabolomics-Driven Biomarker Discovery, Patrica Ivy Agorsor, Michael O. Eze

Chemistry Faculty Research & Creative Works

The recent COVID-19 pandemic has heightened public interest in noninvasive methods for early diagnosis of infectious diseases. In addition, various government agencies have implemented "infectious disease preparedness" to mitigate future outbreaks. This review highlights conventional and advanced methods for infectious disease diagnosis with an emphasis on emerging mass spectrometry methods. Conventional methods for pathogen identification, such as culture-based techniques and molecular methods, have limitations with respect to sensitivity, specificity, and turnaround time. Recent advances in high-resolution mass spectrometry have revolutionized the field of infectious disease biomarker discovery. These techniques enable the comprehensive profiling of metabolites in various biological samples, identification …

Probing Proximal Intramolecular Hydrogen Bonding Interactions On A Norbornane Scaffold, Carly A. Rock, Dakota B. Green, Martin J. Flores, Jeremy M. Carr, Thufail M. Ismail, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

A systematic computational study was conducted on 12 unique 2,6-disubstituted norbornane derivatives to assess the ability of various acceptor groups (A = F, Cl, Br, OH, OCH3, SH, SCH3, NHCH3, N(CH3)2, PH2, PHCH3, and P(CH3)2) to engage in intramolecular hydrogen bonding with a proximal OH donor. 32 unique minima have been characterized with M06-2X and df-MP2 geometry optimizations as well as PNO-LCCSD(T)-F12 single point energy computations. Conformations with the OH donor oriented toward the acceptor to form an OH···A contact (+HB) consistently had lower electronic energies (by approximately 2 to 8 kcal mol^–1) than their counterparts with the …

Ecologic Factors Contributing To West Nile Virus Hyperendemicity In Central South Carolina: An Integrated Vector–Human–Environmental Study, Elba S. Fridriksson, Ahayla Muraleedharan, Kyndall C. Dye-Braumuller, Madeleine M. Meyer, Kia Zellars, Hiuxuan Li, Melissa S. Nolan Ph.D., Mph

Faculty Publications

West Nile virus (WNV) is an endemic arboviral infection in the United States that has undergone phyloge-netic evolution since its introduction 25 years ago. An integrated vector–human–pathogen study was conducted in the summer of 2023 to unearth contemporary Culex quinquefasciatus habitat patterns and human transmission spillover foci in South Carolina, a state with historically little WNV data. A serosurvey revealed WNV seroprevalence 10 times the national average (22% versus 2%, respectively), with unusual epidemiologic risk factors. Female Culex quinquefas-ciatus WNV positivity was low (2.7%), with viral phylogenetics 100% homologous to the WN02 clade. Mosquito vectors clustered in affluent urban neighborhoods …

4-Chlorobenzylamine Containing Maleic Acid Derivatives: Synthesis, In Silico Studies, And Anti-Alzheimer’S Activity, Muhammad Junaid Tariq, Madiha Kanwal, Athar Ata, Humaira Nadeem, Mahwish Siddiqui

Michigan Tech Publications

One way to protect neurons is to protect them from oxidative damage by reducing lipid peroxidation (LPO). Therapeutic medicines that target the inflammatory response have antioxidant activities and can also block inflammatory cascade pathways and counteract cell lyses. The goal of this investigation was to see if new maleic acid derivatives could protect the brain from scopolamine-induced amnesia. To evaluate and characterize the maleic acid derivatives, spectroscopic techniques such as ¹H NMR and Fourier Transform Infrared Spectroscopy (FTIR) were used. To further evaluate the synthesized compounds, an in vitro DPPH antioxidant assay was performed, compound 2f exhibited the best …

Boronate Esters For The Binding And Detection Of Low Molecular Weight Volatile Amines, Xiaoning Li, James Boyt, Steven Sloope, Luke T. Lackovic, Mark D. Smith, James J. Lavingne

Faculty Publications

Conjugated thiophene-based diboronate esters, 1–4, were synthesized to investigate how substituents on catechol alter the Lewis acidity and accessibility to boron, and influence binding interactions with low molecular weight Lewis basic amines. Crystallographic analysis indicated that both boron centres bind analyte and that Lewis base coordination induces deplanarization of the conjugated system. Spectroscopic studies demonstrate that amine binding disrupts conjugation, producing distinct and reproducible optical responses that depend on analyte basicity and structure, with association constants in organic solvent ranging from 10³ to 10⁶ M⁻¹. Quantitative binding analyses indicate strong negative cooperativity between the two boron …

Lc-Ms/Ms Method Development For The Analysis Of Cannabinoids In Wastewater, Abigail M. Castellanos, Ava La Lande

The Kean Review: Journal in Student Research

The goal of this research was to establish a reliable method to detect the presence of cannabinoids in wastewater and increase the sensitivity of detection. Since the legalization of cannabis in many states, toxicology research has expanded on methods of detection in hopes of identifying usage patterns. At the Joint Meeting of Essex and Union Counties, it was established that cannabinoids are not thoroughly accounted for in the process of filtering wastewater in addition to our limited understanding of consumption trends. This stands true for many wastewater facilities, especially as the intake of cannabis remains prevalent for various populations across …

Computational Characterization Of A Recently Identified Disinfection Byproduct In Drinking Water: The Chloronitramide Anion And Its Monohydrate Complex, Thufail M. Ismail, Max R. Tucker, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

The chloronitramide anion (ClNNO₂⁻) was recently identified as disinfection byproduct in drinking water, and various quantum chemistry methods (CCSD(T), MP2, B3LYP, ωB97XD, and M06-2X) are employed in this study to characterize this negatively charged species and its monohydrate complex. Both vertical and adiabatic quantities indicate the excess electron is bound by 3–4 eV. Four ClNNO₂⁻ monohydrate minima were identified, each exhibiting double ionic hydrogen bonding. The computed ClNNO₂⁻⋯H₂O interaction approaches 15 kcal/mol, and it induces pronounced vibrational frequency shifts in both fragments. Natural bond orbital analysis shows a redistribution of …

Impact Of Iron-Bearing Fillers On The Mechanical Strength And Chemical Stability Of Magnesium Potassium Phosphate Matrices Incorporating Rhenium, Sergey Sayenko, Volodymyr Shkuropatenko, Hans Conrad Zur Loye, Petr Vecernik, Monika Kiselova, Vlastislav Kašpar, Vlastimil Miller, Petr Bezdicka, Jan Šubrt, Petra Ecorchard, Natalija Murafa, Iva Milisavljevic, Scott T. Misture

Faculty Publications

We report on the study of the immobilization process of non-radioactive rhenium (Re), a chemical analogue of technetium-99 (⁹⁹Tc), in compounds based on magnesium potassium phosphate (MKP), as well as the possibility of enhancing their properties with iron-bearing additives/fillers. Powdered Re2O7 was used as the initial Re-containing source. Because of the solubility and high leachability of Tc (VII), which is also volatile at high temperatures, its immobilization for long-term storage and disposal poses a serious challenge to researchers. Taking this into account, low-temperature stabilization technology based on MKP, a cementitious material, is currently considered promising. We prepared experimental …

Electric Dipole Forbidden, Quadrupole Allowed Transitions In The Pure Rotational Spectrum Of Cyclopropylchloromethyldifluorosilane, Alexander R. Davies, Abanob G. Hanna, Alma Lutas, Gamil A. Guirgis, S. A. Cooke, Garry S. Grubbs

Chemistry Faculty Research & Creative Works

In a recent publication, some electric dipole forbidden, quadrupole allowed ΔJ = +2 and x-type transitions were observed in the chirped-pulse Fourier transform microwave spectrum of two conformations of cyclopropylchloromethyldifluorosilane. Many of these transitions arise from a handful of mixed states and mechanisms are proposed through which these transitions become weakly allowed. Observations of electric dipole forbidden, quadrupole allowed transitions in rotational spectra are unusual for molecules which contain a chlorine nucleus owing to the small quadrupole moment of ³⁵Cl and ³⁷Cl; thus, we believe we are the first to observe x-type transitions arising from perturbations caused by …

Leveraging Molecular Mechanisms Of Desorption To Enhance Pfas Bioavailability In Contaminated Soils, Husam Kafeenah, Margaret D. Taiwo, Patrica Ivy Agorsor, Michael O. Eze

Chemistry Faculty Research & Creative Works

Per- and polyfluoroalkyl substances (PFAS) are known for their strong binding properties to soil matrices owing to their amphiphilic properties. While most studies focus on the search for novel PFAS bio degraders, our knowledge of sustainable biomolecules that could drive PFAS desorption and make them more bioavailable is limited. This study investigated the effectiveness of rhamnolipids and organic acids in desorbing PFAS compounds from contaminated soil. Rhamnolipids (25 mg/L) significantly enhanced the release of PFAS compounds from soil, achieving up to 90 % desorption. Acetic acid provided 60–90 % desorption efficiency for most of the PFAS studied, except for PFDA …

The Behavior And Complexation Of Technetium Under Conditions Relevant For Nuclear Fuel Reprocessing, Rachel E. Greenberg

Dissertations, Theses, and Capstone Projects

Spent nuclear fuel is reprocessed by utilizing several large-scale solvent extraction processes. One of the most prevalent of these processes is the plutonium uranium reduction extraction (PUREX) process. This process involves an organic phase composed of tributyl phosphate (TBP) in kerosene and an aqueous phase comprised of concentrated nitric acid. Both uranium (U) and plutonium (Pu) are extracted into the organic phase by nitrate and TBP complexation while the various fission products remain in the initial aqueous phase. Pu is then chemically reduced to its trivalent state and back-extracted into a second aqueous phase, thereby separating the two fissile materials. …

Novel Buxus Papillosa-Assisted Green Synthesis Of Copper And Nickel Oxide Nanoparticles With Enhanced Catalytic Degradation Of Alizarin Red S Dye, Afrah Zahid, Warda Hassan, Syed Awais Ali, Zahoor Ullah, Mohammad Younas, Syed Nasir Shah, Ali Fatehizadeh, Mashallah Rezakazemi

Research outputs 2022 to 2026

In this work, the biogenic synthesis route using the leaf extract of Buxus papillosa was employed for the green synthesis of copper oxide (CuO) and nickel oxide (NiO) nanoparticles (NPs), which were then applied for the catalytic degradation of Alizarin Red S dye (ARS) as a model organic pollutant. Scanning electron microscopy (SEM) analysis confirmed spherical and rod-like morphologies for CuO and NiO NPs, respectively, while Energy dispersive spectroscopy (EDS) verified their elemental composition. The average crystallite sizes of CuO and NiO NPs were 6.21 and 5.94 nm, respectively, as determined by X-ray diffraction (XRD), and their optical band gaps …

Hybrid Data-Driven Cement-Stabilized Soil Design: An Integration Of Machine Learning, Multi-Objective Optimization, And Life Cycle Assessment, Chikezie Chimere Onyekwena, Yunli Li, Ikenna J. Okeke, Ubani Obinna Uzodimma, Monday Uchenna Okoronkwo, Wenping Wu

Chemical and Biochemical Engineering Faculty Research & Creative Works

Soil stabilization is crucial in geotechnical engineering, yet conventional methods are often time-consuming, resource-intensive, and environmentally unsustainable. Despite growing interest in Machine Learning (ML) and optimization tools for mix design, few studies integrate these methods with decision-making techniques and environmental assessment to support practical implementation. This study proposes a hybrid data-driven framework for predicting strength, optimizing mix compositions, and evaluating environmental impacts via life cycle assessment of cement-stabilized soft soils. Six ML models were evaluated, and the top-performing eXtreme Gradient Boosting (XGB) model was further improved using the Grey Wolf Optimizer (GWO). The optimized XGB-GWO model, integrated with a polynomial …

Performance And Mechanistic Insights Into Cement Systems Modified With Wastewater-Recovered Struvite, Ugochukwu Ewuzie, Rupack R. Halder, Abdulkareem O. Yusuf, Abiodun A. Saka, Godwin I. Ogbuehi, Titus C. Egbosiuba, Damilola A. Daramola, Monday Uchenna Okoronkwo

Chemical and Biochemical Engineering Faculty Research & Creative Works

Struvite, the stable hydration product and primary strength phase in magnesium ammonium phosphate cement (MAPC), derived from wastewater treatment, has recently been utilized as a sustainable additive to Portland cement (PC). However, its impacts on cement hydration kinetics, pore refinement, rheology, and the mechanisms underlying these processes have not been comprehensively studied. This study developed Portland cement-struvite (PCS) systems by replacing PC with 3–20 % struvite (ST wt.%: PCS3–PCS20) and evaluated these processes using isothermal calorimetry, 3D micro-computed tomography (μXCT), time-dependent rheometry, X-ray diffraction (XRD), and Fourier-transform infrared spectroscopy (FTIR), and the Krstulović-Dabić (K-D) model. The FTIR/XRD confirmed the coexistence …

Design Of Lithium-Based Battery Electrolyte Compositions For Extreme Operating Conditions Using Alternative Solvents, Co-Solvents And Additives, Michael J. Keating

Dissertations, Theses, and Capstone Projects

Lithium-ion battery utilization is widespread due to relatively high capacity and long cycle life. Advanced technologies have specific demands of their energy storage devices that traditional Li-ion batteries are unable to meet. Lithium-ion batteries utilize a graphite anode which has a limited theoretical capacity. Traditional lithium-ion batteries also utilize flammable solvents in their electrolyte mixtures. Due to the flammable electrolyte, lithium-ion batteries are not considered practical for large scale applications. Additionally, the lithium-ion battery has a narrow optimal operating temperature window. The temperature limitation of lithium-ion batteries leads to issues for many applications such as operating in extreme temperature environments, …

Development Of Novel Anti-Cancer Colchicine Analogs: Synthesis And Configurational Studies, Orugbani S. Eli

Dissertations, Theses, and Capstone Projects

Colchicine, a naturally occurring alkaloid, has long been known as a potent therapeutic agent. Despite its efficacy treating gout and other inflammatory disorders, its severe toxicity, limited selectivity, and poor pharmacological profile have restricted its broader clinical application. Reported advantages of colchicine-site ligands as vascular-disrupting agents, including reduced susceptibility to multidrug resistance, have revived interest in the colchicine site on tubulin as a validated therapeutic target for cancer. This dissertation focuses on the development of new colchicine analogs, detailing the synthetic method to functionalized AC-ring derivatives, as well as the evaluation of their configurational stability and biological activity.

In Chapter …

One-Step Purification Of A Bioactive Pak1-Derived Peptide, Djamali Muhoza, Emily P. Esquivel, Stacy R. Hunter, Pateince S. Okoto, Thallapuranam K.S. Kumar, Paul D. Adams

Chemistry & Biochemistry Faculty Publications and Presentations

The serine/threonine kinase PAK1 serves as a mediator of cytoskeletal reorganization and cancer-related signaling downstream of the small GTPases. Due to the challenges in purifying PAK1 complexes, a 46-residue peptide from PAK1, is widely used to study PAK1-Cdc42 signaling. Traditionally, this purification involved multi-step chromatography of recombinant GST-PBD46 complexes, yielding approximately 1 mg per 1.5 L culture. In this study, a 30 min heat treatment step after thrombin cleavage was used to precipitate GST while leaving pure PBD46 in solution. This step eliminated the need for further affinity and size-exclusion chromatography steps. This improved protocol produces proteins with a 6.5-fold …

Monosaccharide Binding To Synthetic Carbohydrate Receptor Microarrays, Milan A. Shlain

Dissertations, Theses, and Capstone Projects

Chapter 1: A glycan detection platform comprised of synthetic carbohydrate receptors (SCRs) immobilized onto polymer brushes was prepared. SCR043, an alkene-containing SCR, was incorporated into grafted-from polymer brushes using hypersurface photolithography, resulting in microarrays of SCR043-functionalized polymer brushes, where brush height (h) and SCR grafting density (Γ) is controlled precisely at each feature in the array. The influence of h and Γ on the binding to five fluorescently labelled monosaccharides – α-glucose (α-Gluc-FL), α-galactose (α-Gal-FL), α-mannose (α-Man-FL), β-glucose (β-Gluc-FL), and β-galactose (β-Gal-FL) – in aqueous buffer …

Mechanistic Studies Of Aerobic Photochemistry: Gold Nanoclusters, Nanoparticles, And Solution-Phase Systems, Serah Essang

Dissertations, Theses, and Capstone Projects

This thesis comprises five chapters as enumerated below.

Chapter 1 describes our findings on the reactions of Au glutathione nanocluster (Au₂₀SG₁₆) with singlet oxygen (¹O₂) in D₂O. We noticed it underwent a self-photooxidation reaction. Leading us to mechanistic studies using photophysical, photochemical, theoretical, and indirect trapping methods. We found rapid total quenching of singlet oxygen (¹O₂) by ground-state Au₂₀(SG)₁₆, with evidence for dioxygen insertion into the nanocluster. Supported by analyses with IR, ESI-MS, and density functional theory, we propose the formation of …

Potent, Selective Pyrrolopyrimidine Pde11a4 Inhibitors With Improved Pharmaceutical Properties, Shams Ul Mahmood, Rama Krishna Boddu, Jeremy Eberhard, Charles S. Hoffman, John Gordon, Dennis Colussi, Wayne Childers, Elvis Amurrio, Marie Danaher, Michy P. Kelly, David P. Rotella

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

Previous work demonstrated target engagement with an orally bioavailable, potent, selective PDE11A4 inhibitor in the mouse hypothalamus. This compound was limited by low aqueous solubility, stimulating the need for alternative leads with improved pharmaceutical properties to carry out efficacy studies. This paper outlines optimization of a pyrrolopyrimidine hit leading to a potent, selective PDE11A4 inhibitor with improved pharmaceutical properties and promising activity in cell-based models of enzyme activity.

Electron Transport Layers In Thin-Film Solar Cells: Materials, Interfaces, And Device Performance, Mohammad Khairul Basher, Samiul Sadek, Tarek Abedin, Mohammad Nur-E-Alam, Mongi Amami, Rajesh Haldhar, M. Khalid Hossain

Research outputs 2022 to 2026

Thin-film photovoltaic technologies such as perovskite, CIGS, CdTe, and organic solar cells have gained considerable attention due to their potential for low-cost, flexible, and lightweight energy conversion solutions, necessitating advanced components to optimize device efficiency and stability. A complex component in these devices is the electron transport layer (ETL), which governs charge extraction and recombination dynamics, directly impacting overall performance. Despite numerous advances, there remains a lack of unified understanding of ETL materials and interface engineering, highlighting a research gap in cross-technology comparative studies and universal design principles. This review addresses this gap by systematically analyzing ETL materials, interface modification …

Characterization Of Ru(Ii) Polypyridyl Photosensitizers Bound To Tio2 Supports Through A New Covalent Metal-Ester Bonding Motif, D. M. S. C. Dissanayake, Christopher T. Lebarron, Laura C. Maybach, Joseph J. Kuchta Iii, Seyyedamirhossein Hosseini, Aaron K. Vannucci

Faculty Publications

The development of photoelectrochemical (PEC) devices involves the attachment of molecular photosensitizers onto solid supports. Particularly significant to this work are PECs that rely on ruthenium-based photosensitizers on high band gap metal oxide (MOx) supports. In this study, we have explored a new ester binding motif (MOx-ester) to covalently attach a ruthenium polypyridyl photosensitizer to TiO₂. This new MOx-ester photoanode is compared to the traditional photoanodes that utilize acid/base binding groups to attach the molecular Ru sensitizers to TiO₂. The new MOx-ester binding motif is characterized by cyclic voltammetry UV-Vis, solid state ¹³C NMR, and …

From Latent Manifolds To Targeted Molecular Probes: An Interpretable, Kinome-Scale Generative Machine Learning Framework For Family-Based Kinase Ligand Design, Gennady M. Verkhivker, Ryan Kassab, Keerthi Krishnan

Mathematics, Physics, and Computer Science Faculty Articles and Research

Scaffold-aware artificial intelligence (AI) models enable systematic exploration of chemical space conditioned on protein-interacting ligands, yet the representational principles governing their behavior remain poorly understood. The computational representation of structurally complex kinase small molecules remains a formidable challenge due to the high conservation of ATP active site architecture across the kinome and the topological complexity of structural scaffolds in current generative AI frameworks. In this study, we present a diagnostic, modular and chemistry-first generative framework for design of targeted SRC kinase ligands by integrating ChemVAE-based latent space modeling, a chemically interpretable structural similarity metric (Kinase Likelihood Score), Bayesian optimization, and …

Carbon Supported Octahedral Ptni Nanoparticles (Oct-Ptni/C) As A Cathode Catalyst For Proton Exchange Membrane Fuel Cells (Pemfcs) With Improved Activity And Durability, Zi-Wei Feng, Hai-Zhong Chen, Xiao Duan, Ling Tang, Yun-Kun Zhao, Long Huang

Journal of Electrochemistry

Proton exchange membrane fuel cells (PEMFCs) are considered as a promising renewable power source. However, the massive commercial application of PEMFCs has been greatly hindered by their high expense and less-satisfied performance mainly due to the sluggish oxygen reduction reaction (ORR) kinetics even on state-of-the-art Pt catalyst. Octahedral PtNi nanoparticles (oct-PtNi NPs) with excellent ORR activity in a half-cell have been widely studied, while their performance in membrane electrode assembly (MEA) has much less reported. Herein, we investigated the MEA performance using the carbon supported oct-PtNi NPs (oct-PtNi/C) as the cathode catalyst. Under the mild acid washing condition, the surface …