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Item type:Item, Access status: Open Access , Near-Infrared Emission in Organic Cocrystals Based on Twisted-Component Pseudoencapsulation(American Chemical Society, 2025-05-15) Li, Tao; Liu, Bai-Tong; Liu, Jia-Chuan; Sule, Niharika Ashutosh; Ou, Jennifer T.; Huang, Jim Y.; Ou, Chenxin; Jia, Jian-Hua; Feng, YuanningNear-infrared (NIR) fluorescence, prized for deep optical penetration and high spatial resolution, can be achieved in organic cocrystals via donor–acceptor (D–A) charge-transfer (CT) emissions. We have rationally synthesized a series of cocrystals consisting of a twisted tetrachloroperylene dianhydride (TCPDA) as the electron-deficient acceptor, incorporating respectively with three different polycyclic aromatic hydrocarbons─i.e., triphenylene (TP), coronene (Cor), and perylene (Per)─as electron-rich donors. The introduction of a twisted component provides a pseudoencapsulation strategy to achieve fine-tuned control over stoichiometries, solid-state superstructures, and D–A interactions. Fluorescence emission spectra of these three cocrystals cover a wide range of wavelengths up to 861 nm. TP–TCPDA cocrystals with a two-photon absorption band reach into the NIR-II region because of the manipulation of the twisted configuration and noncovalent interactions. The pseudoencapsulation strategy of applying twisted components in cocrystals holds considerable promise for the future design and synthesis of advanced optical materials.Item type:Item, Access status: Open Access , Navigating Narratives: “Othered” Educators and the Pathway to Licensure(AATE, 2025-12-11) Mueller, Amy L.As an education scholar engaged in critical work, I often examine the myriad people and systems within our schools. Rarely do I have the opportunity to question my own narratives as profoundly as I did this past summer. Summer of 2024, I had planned to wrap up some projects and embark on an extended writing retreat. My plans took an unexpected turn when my university received a grant to help license alternatively certified educators in the state. The Foundational Acceleration and Support for Teachers (FAST) program began as a partnership between the university and districts to facilitate the transition from emergency to fully certified educator through training, mentoring, and coursework (Velasco et al., 2024). As a professor of a required technology course in the traditional teacher education program, I was asked to lead a similar course tailored to emergency-certified educators. As someone passionate about teaching, schools, and students, I eagerly accepted the challenge.Item type:Item, Access status: Open Access , Mutations in the proximal binding site and F-loop of AdeJ confer resistance to efflux pump inhibitors.(American Society for Microbiology, 2025-07-08) Saral Sariyer, Aysegul; Leus, Inga V.; Tambat, Rushikesh; Farjana, Mithila; Olvera, Marcela; Rukmani, Shalini J.; Sariyer, Emrah; Smith, Jeremy C.; Parks, Jerry M.; Walker, John K.; Zgurskaya, Helen I.Multidrug efflux is one of the major mechanisms of antibiotic resistance in gram-negative bacteria. Inhibitors of efflux pumps potentiate the activities of antibiotics, and their discovery could lead to new therapeutic options. The AdeIJK pump in Acinetobacter baumannii is a promising target for efflux pump inhibitors (EPIs) due to its high clinical importance and conservation, and several classes of EPIs targeting this and other A. baumannii efflux transporters have been recently reported. However, the mechanisms of action of these EPIs and their resistance liability remain underexplored. Here, we analyzed the impact of site-specific substitutions in the substrate/EPI translocation path of the inner membrane transporter AdeJ on efflux of substrate antibiotics and fluorescent probes and activities of substituted 4,6-diaminoquinoline EPIs. We found that substitutions in amino acid residues located in the entrance cleft (R701) and the flexible loop (E675) of AdeJ lead to resistance specifically against biphenyl-substituted EPIs, whereas the substitution of F178 in the distal binding pocket increased AdeJ sensitivity to certain naphthyl- and biphenyl-substituted EPIs. No major differences in docking scores and poses of substrates and EPIs were observed between the wild type and corresponding AdeJ variants for any of the mutations considered. This study concludes that substrates and EPIs bound along the translocation path of AdeJ participate in its conformational transitions and can either increase or decrease the rate of transport and therefore the efficiency of EPIs.Item type:Item, Access status: Open Access , Modulation of Abeta(1-42) Aggregation by a SARS-COV-2 Protein Fragment(American Chemical Society, 2025-10-01) Premathilaka, Malinda B.; Hansmann, Ulrich H. E.A number of studies have pointed out to the possibility that SARS-COV-2 infections could trigger amyloid diseases such as Parkinson’s disease or type-II diabetes. In the present study we probe this question for Alzheimer’s disease which is connected with presence of amyloids rich in Ab- peptides. For this purpose, we study by way of molecular dynamics simulations the interaction between the fragment FKNIDGYFKI of the Spike protein with Ab1-42 monomer and two fibril models, one patient-derived and one synthetic. Our results are compared with previous studies of other amyloid-forming proteins to identify commonalities and differences in the modulation of amyloid-formation by the viral protein fragment.Item type:Item, Access status: Open Access , Model calibration and uncertainty quantification of cellular automata-based pitting corrosion model(Elsevier, 2025-01-03) Babu, J. Ramesh; Karve, Pranav M.; Mahadevan, SankaranThis study presents a Bayesian framework for calibrating cellular automata (CA) models of pitting corrosion. A high-fidelity two-dimensional CA model is used to simulate pit morphology evolution under coupled electrochemical and mass transport processes, incorporating eight uncertain model parameters related to metal dissolution, hydrolysis, diffusion, and sedimentation. Key geometric indicators—maximum pit depth and pit aspect ratio—are extracted from the simulation outputs and reduced to interpretable scalar features using power-law fitting. Correlation analysis is conducted to assess linear relationships between model parameters and power-law coefficients. Gaussian Process Regression (GPR) surrogate models are constructed using Latin Hypercube Sampling (LHS) to emulate the high-fidelity CA model. Global sensitivity analysis (GSA) using Sobol’ indices is performed by utilizing the trained surrogate models; it identifies sedimentation and ionic diffusion as the dominant contributors to output feature variability, with significant nonlinear interactions. The trained surrogates are integrated into a Bayesian inference framework using Metropolis-Hastings Markov Chain Monte Carlo (MH-MCMC) sampling to infer posterior distributions of the uncertain model parameters. The posterior samples are further propagated through the surrogates to quantify the output uncertainty, and the prediction is evaluated using a distance-based probabilistic model validation metric. Two numerical examples related to API-5L X65 steel pipelines are presented, demonstrating that incorporating multiple geometric features—both pit depth and aspect ratio—improves predictive accuracy. The proposed framework supports uncertainty-aware modeling and decision-making for structural health assessment and maintenance planning in corrosion-critical infrastructure.