bluuebunny/crossref_metadata_2025_split huggingface dataset:
Nonlinearity Manipulation for Highly Efficient Modal Phase‐matched Second Harmonic Generation on Thin‐Film Lithium Niobate
Authors: Li Hanwen , Liu Weixi , Wu Zhouyi , Chen Bin , Wen Chengfeng , Wu Jiahao , Liu Ruoran , Yi Xiaolin , Song Lijia , Liu Liu , Dai Daoxin , Shi Yaocheng 
Published: January 2025

AbstractWhile modal phase matching (MPM) shows great potential for adaptable engineering in quadratic nonlinear optical processes, poor mode overlap in traditional MPM persists as a key challenge. In this paper, a flexible domain engineering method are proposed and demonstrated for second‐harmonic generation (SHG) on thin‐film lithium niobate (TFLN). By meticulously tuning the electric field intensity applied to the poling electrodes with an Al2O3 layer, the depth of domain inversion layer in TFLN can be controlled flexibly and locally, leading to the manipulation of nonlinearity, which effectively increases the mode overlap. SHG in the dual‐layer TFLN ridge waveguides has been experimentally realized with a normalized conversion efficiency of 8300% W−1 cm−2. The flexible and fabrication‐friendly approach provides a versatile method for diverse MPM scenarios, and presents considerable potential for efficient quadratic nonlinear processes.
Applications of density functional theory to corrosion and corrosion prevention of metals: A review
Authors: Chen Dihao , Zhou Wenjie , Ji Yucheng , Dong Chaofang 
Published: January 2025

AbstractRecently, density functional theory (DFT) has been a powerful tool to model the corrosion behaviors of materials, provide insights into the corrosion mechanisms, predict the corrosion performance of materials, and design the corrosion‐resistant alloys and organic inhibitors. DFT enables corrosion scientist to fundamentally understand the corrosion behaviors and corrosion mechanisms of materials from the perspective of atomic and electronic structures, combining with the traditional and advanced experimental tests. This review briefly summarizes the main features of DFT calculations and present a comprehensive overview of their typical applications to corrosion and corrosion prevention of metals, involving potential‐pH diagrams, hydrogen evolution reaction, anodic dissolution, passivity and passivity breakdown, and organic inhibitor for metals. The paper also reviews the correlations between DFT‐computed descriptors and the micro/macro physiochemical parameters of corrosion. Despite the great progress achieved by DFT, there are still some challenges in addressing corrosion issues due to the lack of bridges between the DFT‐calculated electronic parameters and the macro corrosion performance of materials. The DFT modeling‐experiment‐engineering‐theory model will be a potential method to clarify and build the links.
Addressing the Mental Health Needs of Older People in Prison: Development of an Initial Programme Theory (IPT) Based on Realist Synthesis
Authors: Mulligan Lee D. , Buck Deborah , Ghafur Falaq , Southworth Joshua , Minchin Matilda , Shaw Jenny , Senior Jane , Forsyth Katrina 
Published: January 2025

ABSTRACTThe mental health needs of older people in prison (OPiP) are considerable but remain overlooked. This review aimed to develop an Initial Programme Theory (IPT) to understand how the mental health needs of OPiP can be addressed and how mental health care for older people in the community could be adapted for the prison environment. A review and realist synthesis pertaining to the mental health needs of OPiP was conducted across three stages, including: (1) a systematic review of empirical work; (2) a scoping review of prison guidance documents; and (3) a scoping review of community mental health guidance documents. Synthesis of eligible literature and development of the IPT followed realist principles and was supplemented by a stakeholder workshop of experts by personal and occupational experience. Overall, 122 sources were included. The IPT suggested that prisons can address the mental health needs of OPiP via micro‐level mechanisms (i.e., screening, assessment, care planning, intervention, continuity of care/release), meso‐level mechanisms (i.e., accommodation, environment, activities, religion/spirituality, peer support, family support) and macro‐level mechanisms (i.e., staff training/education, governance). Each mechanism is underpinned by trauma‐informed, integrated and patient‐centered care principles and their implementation should be guided by a local assessment of prison‐specific needs. Our IPT provides a framework for how prisons can address the mental health needs of OPiP, informed by community care provision, via several mechanisms across different levels. Future research should build on this work to inform a full evaluation of its impact on meaningful outcomes to promote equivalency of care for OPiP and non‐discriminatory access to mental health support for those at risk of marginalization.
A simple algorithm to derive virtual non‐contrast electron density from dual‐energy computed tomography data for radiotherapy treatment planning
Authors: Saito Masatoshi , Saito Tatsuki 
Published: January 2025

AbstractBackgroundThe use of iodinated contrast‐enhancing agents in computed tomography (CT) improves the visualization of relevant structures for radiotherapy treatment planning (RTP). However, it can lead to dose calculation errors by incorrectly converting a CT number to electron density.PurposeThis study aimed to propose an algorithm for deriving virtual non‐contrast (VNC) electron density from dual‐energy CT (DECT) data. This algorithm was developed by extending the formula previously developed by Saito, which enables the calculation of the electron density of human tissue through weighted subtraction of CT numbers acquired from DECT scans.MethodsTo investigate the feasibility of the proposed VNC algorithm, we performed analytical DECT image simulations at 90 and 150 kV/Sn on virtual phantoms consisting of various tissue/iodine surrogates with known mass densities and elemental compositions. Two different shapes of phantoms made of water‐mimicking surrogates were generated as inputs: a circular phantom (33 cm diameter) for calibration and an elliptical phantom (33 cm width and 28 cm height) for validation. The circular phantom was equipped with inserts of human‐tissue‐mimicking substitutes, pure water, and iodine‐enhanced soft‐tissue substitutes (2, 5, 10, and 15 mg/mL iodine). The elliptical phantom contained inserts of reference human tissues, iodine‐enhanced soft‐tissue substitutes (2, 2.5, 5, 7.5, 10, 15, and 20 mg/mL iodine), and a 10‐mm‐diameter core of 4 mg/mL iodine surrounded by a blood‐mimicking base material. The performance of the proposed algorithm was evaluated by comparing the accuracy of VNC electron densities with those of non‐contrast (NC) base materials (water‐ or blood‐mimicking surrogates).ResultsThe derived algorithm enabled the calculation of VNC electron density in a manner similar to that of unenhanced human tissues by adapting a VNC‐specific weighting factor, thereby eliminating the intermediate step of converting CT numbers to electron density. The simulated results showed that the VNC algorithm could almost completely remove the contrast in the electron density image between iodine‐enhanced and base materials. The relative deviations of simulated VNC electron density values from the corresponding pre‐contrast value were within ± 0.4% for all tested materials, with a root‐mean‐square error (RMSE) of 0.2%.ConclusionsWithin the limits of the analytical DECT image simulation used in this study, the simple VNC algorithm could effectively provide accurate VNC electron densities for iodine‐enhanced materials. This may allow the contrast agent to be used for CT scans during RTP without compromising dose calculation accuracy.
Exploring Moral Distress, Related Factors and Coping in Emergency Nurses: A Mixed Method Study
Authors: Kızıltepe Selin Keskin , Koç Zeliha 
Published: January 2025

ABSTRACTAimTo determine emergency nurses with moral distress level, related factors and coping.DesignThis is a mixed‐methods study which included quantitative and qualitative approaches.MethodsIn quantitative phase, surveys were completed to 252 emergency nurses, while in the qualitative phase, semi‐structured interviews were conducted with 23 nurses. Descriptive analysis was used for quantitative data and thematic analysis for qualitative data.ResultsThe related factors of moral distress in nurses were as follows; educational status, work experience, satisfaction, and employment status. EN usually uses positive reinterpretation and development to cope with problems and tried to solve moral distress by getting own individual solutions and getting support from colleagues, friends and families due to lack of support from managers. In order to improve healthy working environment and conditions, it is important to create plans and strategies for EDs. It is recommended to develop practical and structural strategies and interventions that effective coping with moral distress by hospital managers.Patient or Public ContributionIt will increase the quality of care provided by nurses and patient satisfaction.
Citrus Black Spot Symptoms on Fruit Exposed to Phyllosticta citricarpa Infections at Different Developmental Stages
Authors: Moyo Providence , Fialho Régis Oliveira , Silva Junior Geraldo José , Fourie Paul 
Published: January 2025

ABSTRACTCitrus black spot (CBS), caused by Phyllosticta citricarpa, is an important fungal disease of citrus. Higher CBS severity has been associated with P. citricarpa infections at the young and green stages of fruit. The length of the fruit susceptibility period may be influenced by the amount of inoculum and the climate of the citrus growing region. This study was conducted in orchards across two South African provinces to assess the intensity of CBS under two conditions: (i) unsprayed fruit of Valencia sweet orange, Nova, and Empress mandarins inoculated with P. citricarpa at 101, 103, and 105 pycnidiospores/mL at various intervals after fruit set, from October (petal fall stage) to March (for mandarins) or June (for sweet orange), and (ii) non‐inoculated Valencia fruit from orchards subjected to spray programs ranging from one to nine applications between October and June. Higher CBS intensity was observed in Valencia fruit inoculated between November and January, with an average disease severity index (DSI) of 0.94, compared to a significantly lower (0.07) for fruit inoculated from February to June. Inoculations in November or December for Nova mandarins and in December for Empress with 105 pycnidiospores/mL resulted in higher CBS intensity compared to those with lower pycnidiospore concentrations. The absence of fungicide applications from October to December during the 2017–2018 season led to increased CBS intensity, with a DSI of ~0.47, a value which was not significantly different from that of non‐treated control (NTC) trees. Leaving sweet orange trees unprotected from January onwards did not significantly increase the CBS intensity. These results confirm that citrus growers should focus on protecting citrus fruit, against P. citricarpa infection, in their dark green and young stages (c.15–30 mm diameter) to control CBS.
Parental Psychological Control and Children's Learning Engagement and Life Satisfaction: The Moderating Role of Perceived Social Mobility
Authors: Zhang Feng , Peng Wei 
Published: January 2025

ABSTRACTExploring the child factors that alleviate the negative effects of parental psychological control has important practical value. This study aimed to uncover whether perceived social mobility moderates the relationships between parental psychological control and children's learning engagement and life satisfaction. A total of 1725 Chinese children participated in this study (M age = 10.77 years; 53.20% boys). The results showed that perceived social mobility moderated the correlation between parental psychological control and learning engagement. For children with lower perceived social mobility, parental psychological control was negatively related to learning engagement; for children with higher perceived social mobility, parental psychological control was not correlated with learning engagement. Moreover, perceived social mobility did not moderate the negative relationship between parental psychological control and life satisfaction. These findings suggested that perceived social mobility is a child resilience factor that protects children's learning engagement from the adverse effects of parental psychological control.
Cationic‐Hydrophilic Di‐Block Copolymers: Surface‐Shielded Vectors for Gene Delivery
Authors: Hrdá Eliška , Androvič Ladislav , Filipová Marcela , Pechar Michal , Laga Richard 
Published: January 2025

ABSTRACTTo tackle the main challenges in gene therapy, synthetic polycationic vectors are developed for nucleic acid (NA) delivery. In this work, vectors based on di‐block copolymers consisting of a methacrylate‐type cationic block and an electroneutral hydrophilic block are designed and synthesized to condense NA into compact particles shielded with a bioinert hydrophilic polymer layer. The results confirm that the cationic vector blocks, containing permanently charged trimethylammonium (TMA) or tributylphosphonium (TBP) groups and 0–20 mol% hydrophobic butyl groups, are able to efficiently complex DNA to form 100 to 200 nm spheroids, while the hydrophilic blocks based on 2‐methacryloyloxyethylphosphorylcholine or N‐(2‐hydroxypropyl) methacrylamide coat the nanoparticle surfaces with an electroneutral polymer layer. Additionally, pH‐responsive hydrazone bonds are incorporated between the TMA and TBP groups and the main polymer backbone of the polycationic block to ensure hydrolysis of the hydrazone bond. Theoretically, this should be accompanied by DNA release from the complex in a mildly acidic environment inside the cells while maintaining its stability under neutral blood conditions. In summary, this model study provides insight into the process of complexation/decomplexation of NA by pH‐responsive di‐block polycationic vectors. The results may contribute to the development of safe and efficient delivery systems for gene therapy applications.
A novel method for expressing and purifying large quantities of functional and stable human voltage‐gated proton channel (hHv1)
Authors: Carmona Emerson M. , Cortes D. Marien , Cuello Luis G. 
Published: January 2025

AbstractPurifying membrane proteins has been the limiting step for studying their structure and function. The challenges of the process include the low expression levels in heterologous systems and the requirement for their biochemical stabilization in solution. The human voltage‐gated proton channel (hHv1) is a good example of that: the published protocols to express and purify hHv1 produce low protein quantities at high costs, which is an issue for systematically characterizing its structure and function. Based on a pipeline approach, we developed a novel method to produce large quantities of properly folded and fully functional hHv1. We found that using the correct Escherichia coli strain in an autoinduction medium at low temperatures maximized protein expression. Furthermore, solubilization screenings showed that the detergent Anzergent 3‐12 was a better alternative than Fos‐choline‐12 to purify hHv1, considerably reducing the costs. Buffers with high ionic strength increased the protein extracted during detergent solubilization and the stability of hHv1 during downstream processing. Finally, a further improvement was achieved when an enterokinase cutting site was inserted at the N‐terminus of the protein. Our novel method produces properly folded and fully functional hHv1, increasing the protein yield by 100 times and reducing the cost by 96% while improving the protein stability compared to the previously published protocols. Our work will accelerate studies on hHv1 and its possible future therapeutic use, while serving as an example for developing purification methodologies for other challenging membrane proteins.
Engineered protein G variants for multifunctional antibody‐based assemblies
Authors: Slezak Tomasz , O'Leary Kelly M. , Li Jinyang , Rohaim Ahmed , Davydova Elena K. , Kossiakoff Anthony A. 
Published: January 2025

AbstractWe have developed a portfolio of antibody‐based modules that can be prefabricated as standalone units and snapped together in plug‐and‐play fashion to create uniquely powerful multifunctional assemblies. The basic building blocks are derived from multiple pairs of native and modified Fab scaffolds and protein G (PG) variants engineered by phage display to introduce high pair‐wise specificity. The variety of possible Fab‐PG pairings provides a highly orthogonal system that can be exploited to perform challenging cell biology operations in a straightforward manner. The simplest manifestation allows multiplexed antigen detection using PG variants fused to fluorescently labeled SNAP‐tags. Moreover, Fabs can be readily attached to a PG‐Fc dimer module which acts as the core unit to produce plug‐and‐play IgG‐like assemblies, and the utility can be further expanded to produce bispecific analogs using the “knobs into holes” strategy. These core PG‐Fc dimer modules can be made and stored in bulk to produce off‐the‐shelf customized IgG entities in minutes, not days or weeks by just adding a Fab with the desired antigen specificity. In another application, the bispecific modalities form the building block for fabricating potent bispecific T‐cell engagers (BiTEs), demonstrating their efficacy in cancer cell‐killing assays. Additionally, the system can be adapted to include commercial antibodies as building blocks, greatly increasing the target space. Crystal structure analysis reveals that a few strategically positioned interactions engender the specificity between the Fab‐PG variant pairs, requiring minimal changes to match the scaffolds for different possible combinations. This plug‐and‐play platform offers a user‐friendly and versatile approach to enhance the functionality of antibody‐based reagents in cell biology research.
Insights into the flexibility of the domain‐linking loop in actinobacterial coproheme decarboxylase through structures and molecular dynamics simulations
Authors: Patil Gaurav , Alonso de Armiño Diego Javier , Guo Yirui , Furtmüller Paul G. , Borek Dominika , Estrin Dario A. , Hofbauer Stefan 
Published: January 2025

AbstractProkaryotic heme biosynthesis in Gram‐positive bacteria follows the coproporphyrin‐dependent heme biosynthesis pathway. The last step in this pathway is catalyzed by the enzyme coproheme decarboxylase, which oxidatively transforms two propionate groups into vinyl groups yielding heme b. The catalytic reaction cycle of coproheme decarboxylases exhibits four different states: the apo‐form, the substrate (coproheme)‐bound form, a transient three‐propionate intermediate form (monovinyl, monopropionate deuteroheme; MMD), and the product (heme b)‐bound form. In this study, we used cryogenic electron microscopy single‐particle reconstruction (cryo‐EM SPR) to characterize structurally the apo and heme b‐bound forms of actinobacterial coproheme decarboxylase from Corynebacterium diphtheriae. The flexible loop that connects the N‐terminal and the C‐terminal ferredoxin domains of coproheme decarboxylases plays an important role in interactions between the enzyme and porphyrin molecule. To understand the role of this flexible loop, we performed molecular dynamics simulations on the apo and heme b coproheme decarboxylase from Corynebacterium diphtheriae. Our results are discussed in the context of the published structural information on coproheme‐bound and MMD‐bound coproheme decarboxylase and with respect to the reaction mechanism. Having structural information of all four enzymatically relevant states helps in understanding structural restraints with a functional impact.
The Prototypical Oligopeptide Transporter YdgR From E. coli Exhibits a Strict Preference for β‐Ala‐Lys(AMCA)
Authors: Sajid Salvia , Ninh Cecilia , Yan Ruyu , Rafiq Maria , Christensen Lars Porskjær , Jørgensen Mikkel Girke , Hansen Paul Robert , Franzyk Henrik , Mirza Osman , Prabhala Bala Krishna 
Published: January 2025

ABSTRACTFluorescent probes are widely used in cellular imaging and disease diagnosis. Acting as substitute carriers, fluorescent probes can also be used to help transport drugs within cells. In this study, commonly used fluorophores, TAMRA (5‐carboxytetramethylrhodamine), PBA (1‐pyrenebutyric acid), NBD (nitrobenzoxadiazole), OG (Oregon Green), and CF (5‐carboxyfluorescein) were conjugated with the dipeptide β‐Ala‐Lys, the peptide moiety of the well‐established peptide transporter substrate β‐Ala‐Lys(AMCA) (AMCA: 7‐amino‐4‐methyl‐coumarin‐3‐acetic acid) by modifying it with respect to side‐chain length and functional end groups. The analogs were tested for transport through or inhibition of YdgR, a prototypical peptide transporter from E. coli and apparently homologous to the human PEPT1. Strikingly, none of the dipeptide‐fluorophore conjugates nor minor modifications in the reporter substrate were tolerated by YdgR, indicating discrepancies to PEPT1. These findings underscore intricate substrate recognition mechanisms governing substrate recognition by YdgR.
Bayesian Borrowing With Multiple Heterogeneous Historical Studies Using Order Restricted Normalized Power Prior
Authors: Han Zifei , Zhang Qiang , Tiwari Ram , Bai Tianyu 
Published: January 2025

ABSTRACTThe recent U.S. Food and Drug Administration guidance on complex innovative trial designs acknowledges the use of Bayesian strategies to incorporate historical information based on clinical expertise and data similarity. Also, data from multiple previous studies with similar settings often qualify for historical borrowing. Although several classes of informative priors can semi‐automatically leverage historical information based on data compatibility, it is common that some exogenous factors, such as the year of patient enrollment, can also influence the relevance of each historical study to the current trial. Consequently, a natural a priori ordering among historical trials often arises, a constraint that many current informative priors fail to accommodate. Motivated by a pediatric lupus clinical study and an oncology trial, we introduce a variant of the power prior, named the ordered normalized power prior, which ensures a targeted order restriction on the power parameters and maintains data‐adaptive borrowing. We further explore and compare two distinct normalization strategies and outline computational details with efficient sampling algorithms. The clinical datasets mentioned are analyzed, and extensive simulations are conducted for comparison. An efficient implementation is provided in our updated package NPP available on the Comprehensive R Archive Network.
Improving the Effectiveness of Sample Size Re‐Estimation: An Operating Characteristic Focused, Hybrid Frequentist‐Bayesian Approach
Authors: Gao Ping 
Published: January 2025

ABSTRACTSample size re‐estimation (SSR) is perhaps the most used adaptive procedure in both frequentist and Bayesian adaptive designs for clinical trials. The primary focus of all current frequentist and Bayesian SSR procedures is type I error control. We propose a hybrid frequentist‐Bayesian SSR approach that focuses on optimizing operating characteristics (OC), which uses simulations to investigate the associated OC and adjusts accordingly. The hybrid approach incorporates the Bayesian predictive power into the frequentist framework of SSR. Simulations show that the hybrid approach can substantially outperform popular frequentist type error‐focused SSR procedure. The hybrid approach can substantially improve the effectiveness of SSR using Bayesian predictive power.