bluuebunny/crossref_metadata_2025_split huggingface dataset:
2D‐FFCASP—A New Approach for 2D Structure Prediction Applied to Self‐Assemblies of DNA Bases
Authors: Demir Gözde İniş , Demir Samet , Tekin Adem 
Published: August 2022

AbstractBiomolecular self‐assembly on surfaces is an emerging and exciting field for the fabrication of 2D nanostructures that are being used in a wide range of applications. Self‐assembly of the nucleic acid bases, which are mostly stabilized by hydrogen bonding, in both solution and solid have been well characterized by various experimental techniques such as nuclear magnetic resonance (NMR) and scanning tunneling microscopy (STM). Especially for the surface based self assemblies, the resolution of STM images is quite insufficient to reveal the dominating intermolecular interactions which lead to the formation of self‐assembled DNA bases. Moreover, it is also possible to form crystalline order self assemblies by finding suitable experimental conditions. This fact allows the application of crystal structure prediction (CSP) tools for the discovery of ordered self assemblies. In this regard, the existing CSP method called FFCASP has been extended with a new implementation allowing the prediction of 1D or 2D periodic and nonperiodic structures. The new approach, 2D‐FFCASP, has been applied to four DNA bases and the best resulting structures have been further evaluated by dispersion‐corrected density functional theory (DFT‐D) and cluster in a molecule local correlation approach at the second‐order Møller–Plesset perturbation (CIM‐RI‐MP2). 2D‐FFCASP successfully reproduced the known self‐assemblies of DNA bases in addition to many newly found isoenergetic structures.
High Velocity, Low‐Voltage Collective In‐Plane Switching in (100) BaTiO3 Thin Films
Authors: Ræder Trygve M. , Qin Shuyu , Zachman Michael J. , Vasudevan Rama K. , Grande Tor , Agar Joshua C. 
Published: August 2022

AbstractFerroelectrics are being increasingly called upon for electronic devices in extreme environments. Device performance and energy efficiency is highly correlated to clock frequency, operational voltage, and resistive loss. To increase performance it is common to engineer ferroelectric domain structure with highly‐correlated electrical and elastic coupling that elicit fast and efficient collective switching. Designing domain structures with advantageous properties is difficult because the mechanisms involved in collective switching are poorly understood and difficult to investigate. Collective switching is a hierarchical process where the nano‐ and mesoscale responses control the macroscopic properties. Using chemical solution synthesis, epitaxially nearly‐relaxed (100) BaTiO3 films are synthesized. Thermal strain induces a strongly‐correlated domain structure with alternating domains of polarization along the [010] and [001] in‐plane axes and 90° domain walls along the [011] or [01] directions. Simultaneous capacitance–voltage measurements and band‐excitation piezoresponse force microscopy revealed strong collective switching behavior. Using a deep convolutional autoencoder, hierarchical switching is automatically tracked and the switching pathway is identified. The collective switching velocities are calculated to be ≈500 cm s−1 at 5 V (7 kV cm−1), orders‐of‐magnitude faster than expected. These combinations of properties are promising for high‐speed tunable dielectrics and low‐voltage ferroelectric memories and logic.
Fast and Reliable Electronic Assay of a Xylella fastidiosa Single Bacterium in Infected Plants Sap
Authors: Sarcina Lucia , Macchia Eleonora , Loconsole Giuliana , D'Attoma Giusy , Bollella Paolo , Catacchio Michele , Leonetti Francesco , Di Franco Cinzia , Elicio Vito , Scamarcio Gaetano , Palazzo Gerardo , Boscia Donato , Saldarelli Pasquale , Torsi Luisa 
Published: August 2022

AbstractPathogens ultra‐sensitive detection is vital for early diagnosis and provision of restraining actions and/or treatments. Among plant pathogens, Xylella fastidiosa is among the most threatening as it can infect hundreds of plant species worldwide with consequences on agriculture and the environment. An electrolyte‐gated transistor is here demonstrated to detect X. fastidiosa at a limit‐of‐quantification (LOQ) of 2 ± 1 bacteria in 0.1 mL (20 colony‐forming‐unit per mL). The assay is carried out with a millimeter‐wide gate functionalized with Xylella‐capturing antibodies directly in saps recovered from naturally infected plants. The proposed platform is benchmarked against the quantitave polymerase chain reaction (qPCR) gold standard, whose LOQ turns out to be at least one order of magnitude higher. Furthermore, the assay selectivity is proven against the Paraburkholderia phytofirmans bacterium (negative‐control experiment). The proposed label‐free, fast (30 min), and precise (false‐negatives, false‐positives below 1%) electronic assay, lays the ground for an ultra‐high performing immunometric point‐of‐care platform potentially enabling large‐scale screening of asymptomatic plants.
Constructing synergy of sufficient hydroxyl and oxygen in PtNi/Al2O3 enables room‐temperature catalytic HCHO oxidation
Authors: Wang Xuyu , Yang Fu , Yi Jianjian , Kong Jiejing , Gong Juanjuan , Yuan Aihua , Rui Zebao , Ji Hongbing 
Published: August 2022

AbstractRational engineering of noble metal/transition metal bimetallic catalysts is considered as an effective way to constructing synergistic effect between adsorbed oxygen and hydroxyl for enhanced catalytic formaldehyde oxidation. Herein, we developed a Pt–Ni bimetallic catalysts loading on γ‐Al2O3 support for room‐temperature formaldehyde oxidation. Catalytic experiment results showed that the conversion rate was >97% with a >100 h stability. Several noble metals (Pd, Au, and Ag) were compared to identify the activity effect in formaldehyde oxidation. The activity and stability test in different atmospheres and in situ infrared test suggested that the PtNi/γ‐Al2O3 has the best activity and stability. At a meantime, the results also demonstrated that Pt sites motivate more surface adsorbed oxygen through activating ambient oxygen molecules, while the neighboring Ni atoms contribute to adsorbed hydroxyl, thereby offering sustainable activity. The high efficiency and stability of PtNi/γ‐Al2O3 catalysts for formaldehyde oxidation could be a promising candidate for air purification.
Morphology‐controlled precipitation/remodeling of plate and rod‐shaped hydroxyapatite nanoparticles
Authors: Latocha Joanna , Wojasiński Michał , Janowska Oliwia , Chojnacka Urszula , Gierlotka Stanisław , Ciach Tomasz , Sobieszuk Paweł 
Published: August 2022

AbstractControl of the morphology and size of particles in processes like crystallization and precipitation remains challenging. We present the simple process of precipitation and controlled hydroxyapatite nanoparticles remodeling into the plate and rod‐like morphologies. The precipitation/remodeling process assumes that the temperature and pH change of the remodeling step affect the properties of the resulting particles. The morphology and size of the nanoparticles were determined with scanning electron microscopy images. The functional groups were determined using Fourier Transform Infrared Spectroscopy, while the phase composition and crystallite size in x‐ray diffraction experiments. Zeta potential measurements confirmed that particle morphology affects their stability in the aqueous suspensions. The results demonstrated the production of hydroxyapatite nanoparticles as aggregates of crystallites, in which particle morphology depends on remodeling temperature while their size on the remodeling time. Further, the process with lecithin added to modify particles' surfaces to enhance their biocompatibility maintains controllability over hydroxyapatite nanoparticles' morphologies.
An Order Statistics Post‐Mortem on LIGO–Virgo GWTC‐2 Events Analyzed with Nested Sampling
Authors: Klinger Talya , Agathos Michalis 
Published: August 2022

AbstractThe data analysis carried out by the LIGO–Virgo collaboration on gravitational‐wave events utilizes nested sampling to compute Bayesian evidences and posterior distributions for inferring the source properties of compact binaries. With poor sampling from the constrained prior, nested sampling algorithms may misbehave and fail to sample the posterior distribution faithfully. Fowlie et al. (2020) outlines a method of validating the performance of nested sampling, or identifying pathologies such as plateaus in the parameter space, using likelihood insertion order statistics. Here, this method is applied to nested sampling analyses of all events in the first and second gravitational wave transient catalogs (GWTC‐1 and GWTC‐2) of the LIGO–Virgo collaboration. The insertion order statistics are tested for uniformity across 45 events in the catalog and it is found that, with a few exceptions that have negligible effect on the final posteriors, the data from the analysis of events in the catalog is consistent with unbiased prior sampling. There is, however, weak evidence against uniformity at the catalog‐level meta‐test, yielding a Kolmogorov–Smirnov meta‐p‐value of .
Optimization of hot drawing process of ultra‐high molecular weight polyethylene monofilament prepared by melt spinning
Authors: Qin Shengxue , Jin Tongcheng , Zhang Hongbin , Zhou Haiping , Liu Jie , Xu Xingming 
Published: August 2022

AbstractUltra‐high molecular weight polyethylene monofilament is prepared by melt spinning. Differential scanning calorimetry, X‐ray diffraction, scanning electron microscopy, and tensile testing are used to characterize the crystallinity, crystal form, surface morphology, and tensile strength of the monofilament at various draw temperatures and ratios, as well as the interaction between them. The lamellar crystal structure in the fiber is stable at lower draw temperatures, and an excessive draw ratio will aggravate the stress concentration of the intergranular molecular chain in the drawing process, which can easily lead to microfiber fracture. Increasing the draw temperature encourages not only molecular chain disentanglement in the amorphous region of the fiber, but it can also weaken the crystal structure constraint on molecular chain activity, promote the transformation of lamellar structure into extended chain structure, and improve the loadable draw ratio. The elevated draw ratio drives the orientation of the molecular chain, the crystal structure is motivated to draw along the axis, and the crystal grains are refined, resulting in a more compact internal structure of the fiber. Excessive temperature causes drastic changes in the internal structure of the fiber, which is detrimental to improving draw ratio and fiber strength.
Enzyme‐Immobilized Metal‐Organic Frameworks: From Preparation to Application
Authors: Li Jia‐Jing , Yin Li , Wang Zi‐Fan , Jing Yi‐Chen , Jiang Zhuo‐Lin , Ding Ya , Wang Huai‐Song 
Published: August 2022

AbstractAs a class of widely used biocatalysts, enzymes possess advantages including high catalytic efficiency, strong specificity and mild reaction condition. However, most free enzymes have high requirements on the reaction environment and are easy to deactivate. Immobilization of enzymes on nanomaterial‐based substrates is a good way to solve this problem. Metal‐organic framework (MOFs), with ultra‐high specific surface area and adjustable porosity, can provide a large space to carry enzymes. And the tightly surrounded protective layer of MOFs can stabilize the enzyme structure to a great extent. In addition, the unique porous network structure enables selective mass transfer of substrates and facilitates catalytic processes. Therefore, these enzyme‐immobilized MOFs have been widely used in various research fields, such as molecule/biomolecule sensing and imaging, disease treatment, energy and environment protection. In this review, the preparation strategies and applications of enzyme‐immobilized MOFs are illustrated and the prospects and current challenges are discussed.
Associations between co‐occurring conditions and age of autism diagnosis: Implications for mental health training and adult autism research
Authors: Jadav Nikita , Bal Vanessa H. 
Published: August 2022

AbstractAdult autism studies are increasingly comprised of later‐diagnosed adults, yet little is known about how these adults compare to those diagnosed earlier in life. The present study examines medical and psychiatric conditions endorsed by autistic adults and documents differences between those diagnosed with ASD in childhood versus adulthood, as well as across age groups and sex at birth. 4657 legally independent adults (ages 18–85, M = 33.4 years) with professional ASD diagnoses who completed a medical questionnaire were drawn from the Simons Powering Autism Research Knowledge (SPARK) study. Chi square analyses, t‐tests, and logistic regressions were used to compare medical and psychiatric conditions between age groups, sex at birth and adults diagnosed in childhood (before age 21) versus adulthood (at or after 21 years). Overall number of conditions endorsed as being diagnosed by a professional was high, with an average of 1.69 (SD = 2.01) medical or developmental and 2.98 (SD = 2.29) psychiatric conditions reported across the sample. Females were more likely to endorse psychiatric conditions (OR = 1.68). Adult‐diagnosed adults were more likely to endorse psychiatric conditions (OR = 2.71) and reported more lifetime psychiatric diagnoses (M = 3.15, SD = 2.23) than their childhood‐diagnosed counterparts (M = 2.81, SD = 2.33). These findings underscore the need for research to better understand and treat co‐occurring psychiatric conditions in autistic adults and report and consider the age of diagnosis in adult autism samples. Moreover, results suggest it is imperative that mental health professionals receive autism training to promote accurate differential diagnosis and equitable access to mental health care for autistic adults with co‐occurring psychiatric conditions.
Multiple two‐sample testing under arbitrary covariance dependency with an application in imaging mass spectrometry
Authors: Vutov Vladimir , Dickhaus Thorsten 
Published: August 2022

AbstractLarge‐scale hypothesis testing has become a ubiquitous problem in high‐dimensional statistical inference, with broad applications in various scientific disciplines. One relevant application is constituted by imaging mass spectrometry (IMS) association studies, where a large number of tests are performed simultaneously in order to identify molecular masses that are associated with a particular phenotype, for example, a cancer subtype. Mass spectra obtained from matrix‐assisted laser desorption/ionization (MALDI) experiments are dependent, when considered as statistical quantities. False discovery proportion (FDP) estimation and control under arbitrary dependency structure among test statistics is an active topic in modern multiple testing research. In this context, we are concerned with the evaluation of associations between the binary outcome variable (describing the phenotype) and multiple predictors derived from MALDI measurements. We propose an inference procedure in which the correlation matrix of the test statistics is utilized. The approach is based on multiple marginal models. Specifically, we fit a marginal logistic regression model for each predictor individually. Asymptotic joint normality of the stacked vector of the marginal regression coefficients is established under standard regularity assumptions, and their (limiting) correlation matrix is estimated. The proposed method extracts common factors from the resulting empirical correlation matrix. Finally, we estimate the realized FDP of a thresholding procedure for the marginal p‐values. We demonstrate a practical application of the proposed workflow to MALDI IMS data in an oncological context.
Platelet Activating Factor (PAF): A Mediator of Inflammation
Authors: Upton Julia E. M. , Grunebaum Eyal , Sussman Gordon , Vadas Peter 
Published: August 2022

AbstractPlatelet‐activating factor (PAF) is a phospholipid‐derived mediator with an established role in multiple inflammatory states. PAF is synthesized and secreted by multiple cell types and is then rapidly hydrolyzed and degraded to an inactive metabolite, lyso‐PAF, by the enzyme PAF acetylhydrolase. In addition to its role in platelet aggregation and activation, PAF contributes to allergic and nonallergic inflammatory diseases such as anaphylaxis, sepsis, cardiovascular disease, neurological disease, and malignancy as demonstrated in multiple animal models and, increasingly, in human disease states. Recent research has demonstrated the importance of the PAF pathway in multiple conditions including the prediction of severe pediatric anaphylaxis, effects on blood–brain barrier permeability, effects on reproduction, ocular diseases, and further understanding of its role in cardiovascular risk. Investigation of PAF as both a biomarker and a therapeutic target continues because of the need for directed management of inflammation. Collectively, studies have shown that therapies focused on the PAF pathway have the potential to provide targeted and effective treatments for multiple inflammatory conditions.
Modulation of intracellular kinase signaling to improve TIL stemness and function for adoptive cell therapy
Authors: Feng Hao , Qiu Ling , Shi Zixiao , Sheng Yao , Zhao Peipei , Zhou Di , Li Fei , Yu Hailin , You Yanan , Wang Hui , Li Ming , Zhu Shurong , Du Yan , Cui Jun , Sun Jingwei , Liu Yarong , Jiang Hua , Wu Xin 
Published: August 2022

AbstractIntroductionAdoptive cellular therapy with tumor‐infiltrating lymphocytes (TIL) has demonstrated promising clinical benefits in several solid tumors, but the efficacy of this therapy might be compromised by the “prone‐to‐exhaustion” phenotype of TIL and poor persistence in vivo. This calls for a robust expansion process to produce a large number of cells for clinical usage while at the same time maintaining favorable anti‐tumor function and memory phenotype. Previous studies showed that the PI3K‐AKT signaling pathway plays a key role in the regulation of T cell activation, differentiation and memory formation.MethodWe modulated the PI3K‐AKT pathway in TIL isolated from cervical and ovarian cancer by application of AKT or PI3K inhibitors or CRISPR knockout of AKT1 and/or AKT2, and characterized their effects on TIL phenotype and effector function. Mechanistic study was further performed with RNA‐seq analysis of AKT1/2 KO TIL in comparison to control TIL.ResultThe inhibition of either PI3K or AKT led to an increase in the population of effector CD8+ T cells with upregulation of activation markers, elevated CD39−CD69− memory T cells, and significantly enhanced cytotoxicity when cocultured with tumor cell lines and patient‐derived tumor samples. Moreover, dual knockout of AKT1 and AKT2 largely phenocopies the functional impact of AKT or PI3K inhibition on TIL. This result was further validated by RNA‐seq analysis indicating that AKT1/2 ablation primarily regulates T cell differentiation and function‐related programs.ConclusionModulation of PI3K‐AKT signaling represents a promising strategy to enhance TIL stemness and cytotoxicity and improve the clinical outcome of current TIL‐based therapy to treat solid tumors.
Prediction of presurgical metabolic syndrome for gastric cancer‐specific mortality is more evident in smokers: The FIESTA study
Authors: Zhang Xinran , Hu Dan , Deng Xiangling , Lin Jinxiu , Zheng Xiongwei , Peng Feng , Meng Fanqiang , Niu Wenquan 
Published: August 2022

AbstractBackgroundsWe aimed to test whether the prediction of presurgical metabolic syndrome for postsurgical survival outcomes of gastric cancer hinges upon cigarette smoking status.MethodsThis study is a part of the ongoing Fujian prospective investigation of cancer (FIESTA) study. Patients with gastric cancer received radical resection of primary gastric cancer between January 2000 and December 2010, with the latest follow‐up ended in December 2015. The 1:1 propensity score matching analysis was adopted to balance confounders between smokers and never‐smokers. Effect‐size estimates are expressed as hazard ratio (HR) with 95% confidence interval (CI). Model performance was evaluated using the Hosmer and Lemeshow test and 10‐fold cross‐validated area under the receiver operating characteristic curve (AUROC). Statistical analyses were completed with SAS software (v9.4).ResultsTotal 2779 patients with gastric cancer were analyzed, including 2223 smokers and 556 never‐smokers. Median follow‐up time was 45.6 months. Cigarette smoking was not associated with postsurgical survival differences. Presurgical metabolic syndrome complication was significantly associated with increased gastric cancer‐specific mortality in smokers (HR [95% CI]: 2.73 [1.53–4.89], p < 0.001), but not in never‐smokers. Relative excess risk due to interaction was estimated to be 2.43 (95% CI: 0.40–4.45). After constructing a risk assessment score, one unit increment was associated with 10% reduced risk of gastric cancer‐specific mortality (HR [95% CI]: 0.90 [0.88–0.91], p < 0.001), with 10‐fold cross‐validated AUROC being 0.82 (95% CI: 0.74–0.92).ConclusionsOur findings showed that the prediction of presurgical metabolic syndrome for gastric cancer‐specific mortality was more evident in smokers. Practically, this study provides evidence base for future personalized prediction and helped risk‐stratify gastric cancer patients who might experience serious postsurgical consequences.
Suicide risk following a new cancer diagnosis among Veterans in Veterans Health Administration care
Authors: Dent Kallisse R. , Szymanski Benjamin R. , Kelley Michael J. , Katz Ira R. , McCarthy John F. 
Published: August 2022

AbstractBackgroundCancer diagnoses are associated with an increased risk for suicide. The aim of this study was to evaluate this association among Veterans receiving Veterans Health Administration (VHA) care, a population that has an especially high suicide risk.MethodsAmong 4,926,373 Veterans with VHA use in 2011 and in 2012 or 2013, and without VHA cancer diagnoses in 2011, we assessed suicide risk following incident cancer diagnoses. Risk time was from initial VHA use in 2012–2013 to 12/31/2018 or death, whichever came first. Cox proportional hazards regression models evaluated associations between new cancer diagnoses and suicide risk, adjusting for age, sex, VHA regional network, and mental health comorbidities. Suicide rates were calculated among Veterans with new cancer diagnoses through 84 months following diagnosis.ResultsA new cancer diagnosis corresponded to a 47% higher suicide risk (Adjusted Hazard Ratio [aHR] = 1.47, 95% CI: 1.33–1.63). The cancer subtype associated with the highest suicide risk was esophageal cancer (aHR = 6.01, 95% CI: 3.73–9.68), and other significant subtypes included head and neck (aHR = 3.55, 95% CI: 2.74–4.62) and lung cancer (aHR = 2.35, 95% CI: 1.85–3.00). Cancer stages 3 (aHR = 2.36, 95% CI: 1.80–3.11) and 4 (aHR = 3.53, 95% CI: 2.81–4.43) at diagnosis were positively associated with suicide risk. Suicide rates were highest within 3 months following diagnosis and remained elevated in the 3–6‐ and 6–12‐month periods following diagnosis.ConclusionAmong Veteran VHA users, suicide risk was elevated following new cancer diagnoses. Risk was particularly high in the first 3 months. Additional screening and suicide prevention efforts may be warranted for VHA Veterans newly diagnosed with cancer.