bluuebunny/crossref_metadata_2025 huggingface dataset:
Numerical investigation of heat and mass transfer in three-dimensional MHD nanoliquid flow with inclined magnetization
Authors: Galal Ahmed M. , Alharbi Fahad M. , Arshad Mubashar , Alam Mohammad Mahtab , Abdeljawad Thabet , Al-Mdallal Qasem M.
Published: January 2024

Heat and mass transfer rate by using nanofluids is a fundamental aspect of numerous industrial processes. Its importance extends to energy efficiency, product quality, safety, and environmental responsibility, making it a key consideration for industries seeking to improve their operations, reduce costs, and meet regulatory requirements. So, the principal objective of this research is to analyze the heat and mass transfer rate for three-dimensional magneto hydrodynamic nanoliquid movement with thermal radiation and chemical reaction over the dual stretchable surface in the existence of an inclined magnetization, and viscous dissipation. The flow is rotating with constant angular speed $${\upomega }^{*}$$

ω

∗

about the axis of rotation because such flows occur in the chemical processing industry and the governing equations of motion, energy, and concentration are changed to ODEs by transformation. The complex and highly nonlinear nature of these equations makes them impractical to solve analytically so tackled numerically at MATLAB. The obtained numerical results are validated with literature and presented through graphs and tables. Increasing the Eckert number from $$5\le Ec\le 10,$$

5
≤
E
c
≤
10
,

a higher Nusselt and Sherwood number was noted for the hybrid nanofluid. By changing the angle of inclination $$\alpha$$
α
, the $${Nu}_{x}$$

Nu

x

performance is noted at 8% for nanofluid and 33% for hybrid nanofluid. At the same time, $${Sh}_{x}$$

Sh

x

performance of 0.5% and 2.0% are observed respectively. Additionally, as the angle of inclination increases the skin friction decreases and the chemical reaction rate increases the mass transmission rate.
Protein lysine acetylation does not contribute to the high rates of fatty acid oxidation seen in the post-ischemic heart
Authors: Ketema Ezra B. , Ahsan Muhammad , Zhang Liyan , Karwi Qutuba G. , Lopaschuk Gary D.
Published: January 2024

High rates of cardiac fatty acid oxidation during reperfusion of ischemic hearts contribute to contractile dysfunction. This study aimed to investigate whether lysine acetylation affects fatty acid oxidation rates and recovery in post-ischemic hearts. Isolated working hearts from Sprague Dawley rats were perfused with 1.2 mM palmitate and 5 mM glucose and subjected to 30 min of ischemia and 40 min of reperfusion. Cardiac function, fatty acid oxidation, glucose oxidation, and glycolysis rates were compared between pre- and post-ischemic hearts. The acetylation status of enzymes involved in cardiac energy metabolism was assessed in both groups. Reperfusion after ischemia resulted in only a 41% recovery of cardiac work. Fatty acid oxidation and glycolysis rates increased while glucose oxidation rates decreased. The contribution of fatty acid oxidation to ATP production and TCA cycle activity increased from 90 to 93% and from 94.9 to 98.3%, respectively, in post-ischemic hearts. However, the overall acetylation status and acetylation levels of metabolic enzymes did not change in response to ischemia and reperfusion. These findings suggest that acetylation may not contribute to the high rates of fatty acid oxidation and reduced glucose oxidation observed in post-ischemic hearts perfused with high levels of palmitate substrate.
Gender differences in cementless short stem total hip arthroplasty: significantly higher femoral lengthening in female patients
Authors: Stadler Christian , Feldler Sandra , Stevoska Stella , Schopper Clemens , Gotterbarm Tobias , Luger Matthias
Published: January 2024

Modern cementless short stems in total hip arthroplasty (THA) enable a precise reconstruction of the native pre-arthritic hip geometry. While gender differences have been reported for older generation straight hip stems, there are hardly reports regarding modern cementless short hip stems. Therefore, we aimed to evaluate the influence of gender differences in hip anatomy in cementless short stem THA. A total of 207 patients (109 females, 98 males) with unilateral THA and absence of contralateral joint space narrowing (Kellgren-Lawrence grade ≤ 2) were included. Acetabular height and offset as well as femoral height and offset were measured on pre- and 3-months-postoperative anteroposterior X-rays of the pelvis and compared to the contralateral hip. Additionally, implant position was evaluated on the postoperative radiograph. In male patients, the loss of acetabular offset was significantly greater than in females (p = 0.012), leading to a compensatory increase in femoral offset (p = 0.041). Femoral height discrepancy was significantly higher in females (p < 0.001), accounting for an increased global hip height discrepancy (p < 0.001). The mean acetabular anteversion was significantly greater in female patients (p < 0.001). Female patients are at higher risk of femoral lengthening in THA with a cementless short stem potentially caused by a further proximally conducted femoral neck osteotomy and show significantly higher cup anteversion angles. Therefore, surgeons should take special care to the level of neck resection and implant positioning in female patients.
Non-planar graphene directly synthesized on intracavity optical microresonators for GHz repetition rate mode-locked lasers
Authors: Kovalchuk Oleksiy , Lee Sungjae , Moon Hyowon , Armani Andrea M. , Song Yong-Won
Published: January 2024

Generation of high-speed laser pulses is essential for sustaining today’s global, hyper-connected society. One approach for achieving high spectral and temporal purity is to combine optical nonlinear materials with spectral filtering devices. In this work, a graphene-coated microresonator integrates a nonlinear material and a spectral filtering platform into a single device, creating a tunable GHz repetition rate mode-locked fiber laser. The graphene is directly synthesized on the non-planar surface of microresonator, resulting in a uniform, conformal coating with minimal optical loss in the device. The whispering gallery modes of the resonator filter the propagating modes, and the remaining modes from the interaction with graphene lock their relative phases to form short pulses at an elevated repetition rate relying on inter-modal spectral distance. Additionally, by leveraging the photo-thermal effect, all-optical tuning of the repetition rate is demonstrated. With optimized device parameters, repetition rates of 150 GHz and tuning of 6.1 GHz are achieved.
Different ways of evolving tool-using brains in teleosts and amniotes
Authors: Estienne Pierre , Simion Matthieu , Hagio Hanako , Yamamoto Naoyuki , Jenett Arnim , Yamamoto Kei
Published: January 2024

In mammals and birds, tool-using species are characterized by their relatively large telencephalon containing a higher proportion of total brain neurons compared to other species. Some teleost species in the wrasse family have evolved tool-using abilities. In this study, we compared the brains of tool-using wrasses with various teleost species. We show that in the tool-using wrasses, the telencephalon and the ventral part of the forebrain and midbrain are significantly enlarged compared to other teleost species but do not contain a larger proportion of cells. Instead, this size difference is due to large fiber tracts connecting the dorsal part of the telencephalon (pallium) to the inferior lobe, a ventral mesencephalic structure absent in amniotes. The high degree of connectivity between these structures in tool-using wrasses suggests that the inferior lobe could contribute to higher-order cognitive functions. We conclude that the evolution of non-telencephalic structures might have been key in the emergence of these cognitive functions in teleosts.
Protein interaction networks in the vasculature prioritize genes and pathways underlying coronary artery disease
Authors: Zhu Qiuyu Martin , Hsu Yu-Han H. , Lassen Frederik H. , MacDonald Bryan T. , Stead Stephanie , Malolepsza Edyta , Kim April , Li Taibo , Mizoguchi Taiji , Schenone Monica , Guzman Gaelen , Tanenbaum Benjamin , Fornelos Nadine , Carr Steven A. , Gupta Rajat M. , Ellinor Patrick T. , Lage Kasper
Published: January 2024

Population-based association studies have identified many genetic risk loci for coronary artery disease (CAD), but it is often unclear how genes within these loci are linked to CAD. Here, we perform interaction proteomics for 11 CAD-risk genes to map their protein-protein interactions (PPIs) in human vascular cells and elucidate their roles in CAD. The resulting PPI networks contain interactions that are outside of known biology in the vasculature and are enriched for genes involved in immunity-related and arterial-wall-specific mechanisms. Several PPI networks derived from smooth muscle cells are significantly enriched for genetic variants associated with CAD and related vascular phenotypes. Furthermore, the networks identify 61 genes that are found in genetic loci associated with risk of CAD, prioritizing them as the causal candidates within these loci. These findings indicate that the PPI networks we have generated are a rich resource for guiding future research into the molecular pathogenesis of CAD.
The Drosophila melanogaster Y-linked gene, WDY, is required for sperm to swim in the female reproductive tract
Authors: Hafezi Yassi , Omurzakov Arsen , Carlisle Jolie A. , Caldas Ian V. , Wolfner Mariana F. , Clark Andrew G.
Published: January 2024

Unique patterns of inheritance and selection on Y chromosomes have led to the evolution of specialized gene functions. We report CRISPR mutants in Drosophila of the Y-linked gene, WDY, which is required for male fertility. We demonstrate that the sperm tails of WDY mutants beat approximately half as fast as those of wild-type and that mutant sperm do not propel themselves within the male ejaculatory duct or female reproductive tract. Therefore, although mature sperm are produced by WDY mutant males, and are transferred to females, those sperm fail to enter the female sperm storage organs. We report genotype-dependent and regional differences in sperm motility that appear to break the correlation between sperm tail beating and propulsion. Furthermore, we identify a significant change in hydrophobicity at a residue at a putative calcium-binding site in WDY orthologs at the split between the melanogaster and obscura species groups, when WDY first became Y-linked. This suggests that a major functional change in WDY coincided with its appearance on the Y chromosome. Finally, we show that mutants for another Y-linked gene, PRY, also show a sperm storage defect that may explain their subfertility. Overall, we provide direct evidence for the long-held presumption that protein-coding genes on the Drosophila Y regulate sperm motility.
Revisiting the role of behavior-mediated structuring in the survival of populations in hostile environments
Authors: Sandhu Simran , Mikheev Victor , Pasternak Anna , Taskinen Jouni , Morozov Andrew
Published: January 2024

Increasing the population density of target species is a major goal of ecosystem and agricultural management. This task is especially challenging in hazardous environments with a high abundance of natural enemies such as parasites and predators. Safe locations with lower mortality have been long considered a beneficial factor in enhancing population survival, being a promising tool in commercial fish farming and restoration of threatened species. Here we challenge this opinion and revisit the role of behavior structuring in a hostile environment in shaping the population density. We build a mathematical model, where individuals are structured according to their defensive tactics against natural enemies. The model predicts that although each safe zone enhances the survival of an individual, for an insufficient number of such zones, the entire population experiences a greater overall mortality. This is a result of the interplay of emergent dynamical behavioral structuring and strong intraspecific competition for safe zones. Non-plastic structuring in individuals’ boldness reduces the mentioned negative effects. We demonstrate emergence of non-plastic behavioral structuring: the evolutionary branching of a monomorphic population into a dimorphic one with bold/shy strains. We apply our modelling approach to explore fish farming of salmonids in an environment infected by trematode parasites.
Superior haplotypes of key drought-responsive genes reveal opportunities for the development of climate-resilient rice varieties
Authors: Singh Preeti , Sundaram Krishna T. , Vinukonda Vishnu Prasanth , Venkateshwarlu Challa , Paul Pronob J. , Pahi Bandana , Gurjar Anoop , Singh Uma Maheshwar , Kalia Sanjay , Kumar Arvind , Singh Vikas K. , Sinha Pallavi
Published: January 2024

Haplotype-based breeding is an emerging and innovative concept that enables the development of designer crop varieties by exploiting and exploring superior alleles/haplotypes among target genes to create new traits in breeding programs. In this regard, whole-genome re-sequencing of 399 genotypes (landraces and breeding lines) from the 3000 rice genomes panel (3K-RG) is mined to identify the superior haplotypes for 95 drought-responsive candidate genes. Candidate gene-based association analysis reveals 69 marker-trait associations (MTAs) in 16 genes for single plant yield (SPY) under drought stress. Haplo-pheno analysis of these 16 genes identifies superior haplotypes for seven genes associated with the higher SPY under drought stress. Our study reveals that the performance of lines possessing superior haplotypes is significantly higher (p ≤ 0.05) as measured by single plant yield (SPY), for the OsGSK1-H4, OsDSR2-H3, OsDIL1-H22, OsDREB1C-H3, ASR3-H88, DSM3-H4 and ZFP182-H4 genes as compared to lines without the superior haplotypes. The validation results indicate that a superior haplotype for the DREB transcription factor (OsDREB1C) is present in all the drought-tolerant rice varieties, while it was notably absent in all susceptible varieties. These lines carrying the superior haplotypes can be used as potential donors in haplotype-based breeding to develop high-yielding drought-tolerant rice varieties.
Single-cell profiling of the microenvironment in human bone metastatic renal cell carcinoma
Authors: Ma Fen , Wang Shuoer , Xu Lun , Huang Wending , Shi Guohai , Sun Zhengwang , Cai Weiluo , Wu Zhiqiang , Huang Yiming , Meng Juan , Sun Yining , Fang Meng , Cheng Mo , Ji Yingzheng , Hu Tu , Zhang Yunkui , Gu Bingxin , Zhang Jiwei , Song Shaoli , Sun Yidi , Yan Wangjun
Published: January 2024

Bone metastasis is of common occurrence in renal cell carcinoma with poor prognosis, but no optimal treatment approach has been established for bone metastatic renal cell carcinoma. To explore the potential therapeutic targets for bone metastatic renal cell carcinoma, we profile single cell transcriptomes of 6 primary renal cell carcinoma and 9 bone metastatic renal cell carcinoma. We also include scRNA-seq data of early-stage renal cell carcinoma, late-stage renal cell carcinoma, normal kidneys and healthy bone marrow samples in the study to better understand the bone metastasis niche. The molecular properties and dynamic changes of major cell lineages in bone metastatic environment of renal cell carcinoma are characterized. Bone metastatic renal cell carcinoma is associated with multifaceted immune deficiency together with cancer-associated fibroblasts, specifically appearance of macrophages exhibiting malignant and pro-angiogenic features. We also reveal the dominance of immune inhibitory T cells in the bone metastatic renal cell carcinoma which can be partially restored by the treatment. Trajectory analysis showes that myeloid-derived suppressor cells are progenitors of macrophages in the bone metastatic renal cell carcinoma while monocytes are their progenitors in primary tumors and healthy bone marrows. Additionally, the infiltration of immune inhibitory CD47+ T cells is observed in bone metastatic tumors, which may be a result of reduced phagocytosis by SIRPA-expressing macrophages in the bone microenvironment. Together, our results provide a systematic view of various cell types in bone metastatic renal cell carcinoma and suggest avenues for therapeutic solutions.
Selection of extended CRISPR RNAs with enhanced targeting and specificity
Authors: Herring-Nicholas Ashley , Dimig Hillary , Roesing Miranda R. , Josephs Eric A.
Published: January 2024

As CRISPR effectors like Cas9 increasingly enter clinical trials for therapeutic gene editing, a future for personalized medicine will require efficient methods to protect individuals from the potential of off-target mutations that may also occur at specific sequences in their genomes that are similar to the therapeutic target. A Cas9 enzyme’s ability to recognize their targets (and off-targets) are determined by the sequence of their RNA-cofactors (their guide RNAs or gRNAs). Here, we present a method to screen hundreds of thousands of gRNA variants with short, randomized 5’ nucleotide extensions near its DNA-targeting segment—a modification that can increase gene editing specificity by orders of magnitude—to identify extended gRNAs (x-gRNAs) that effectively block any activity at those off-target sites while still maintaining strong activity at their intended targets. X-gRNAs that have been selected for specific target / off-target pairs can significantly out-perform other methods that reduce Cas9 off-target activity overall, like using Cas9 variants engineered for higher specificity in general, and we demonstrate their effectiveness in clinically-relevant gRNAs. Our streamlined approach to efficiently identify highly specific and active x-gRNAs provides a way to move beyond a one-size-fits-all model of high-fidelity CRISPR for safer and more effective personalized gene therapies.
Direct structural analysis of a single acyl carrier protein domain in fatty acid synthase from the fungus Saccharomyces cerevisiae
Authors: Samani Elnaz Khalili , Chen Amy C. , Lou Jennifer W. , Dai David L. , Keszei Alexander F. A. , Tan Guihong , Boone Charles , Grininger Martin , Mazhab-Jafari Mohammad T.
Published: January 2024

Acyl carrier protein (ACP) is the work horse of polyketide (PKS) and fatty acid synthases (FAS) and acts as a substrate shuttling domain in these mega enzymes. In fungi, FAS forms a 2.6 MDa symmetric assembly with six identical copies of FAS1 and FAS2 polypeptides. However, ACP spatial distribution is not restricted by symmetry owing to the long and flexible loops that tether the shuttling domain to its corresponding FAS2 polypeptide. This symmetry breaking has hampered experimental investigation of substrate shuttling route in fungal FAS. Here, we develop a protein engineering and expression method to isolate asymmetric fungal FAS proteins containing odd numbers of ACP domains. Electron cryomicroscopy (cryoEM) observation of the engineered complex reveals a non-uniform distribution of the substrate shuttling domain relative to its corresponding FAS2 polypeptide at 2.9 Å resolution. This work lays the methodological foundation for experimental study of ACP shuttling route in fungi.
Automatic feature engineering for catalyst design using small data without prior knowledge of target catalysis
Authors: Taniike Toshiaki , Fujiwara Aya , Nakanowatari Sunao , García-Escobar Fernando , Takahashi Keisuke
Published: January 2024

The empirical aspect of descriptor design in catalyst informatics, particularly when confronted with limited data, necessitates adequate prior knowledge for delving into unknown territories, thus presenting a logical contradiction. This study introduces a technique for automatic feature engineering (AFE) that works on small catalyst datasets, without reliance on specific assumptions or pre-existing knowledge about the target catalysis when designing descriptors and building machine-learning models. This technique generates numerous features through mathematical operations on general physicochemical features of catalytic components and extracts relevant features for the desired catalysis, essentially screening numerous hypotheses on a machine. AFE yields reasonable regression results for three types of heterogeneous catalysis: oxidative coupling of methane (OCM), conversion of ethanol to butadiene, and three-way catalysis, where only the training set is swapped. Moreover, through the application of active learning that combines AFE and high-throughput experimentation for OCM, we successfully visualize the machine’s process of acquiring precise recognition of the catalyst design. Thus, AFE is a versatile technique for data-driven catalysis research and a key step towards fully automated catalyst discoveries.
Meta-learning to address diverse Earth observation problems across resolutions
Authors: Rußwurm Marc , Wang Sherrie , Kellenberger Benjamin , Roscher Ribana , Tuia Devis
Published: January 2024

Earth scientists study a variety of problems with remote sensing data, but they most often consider them in isolation from each other, which limits information flows across disciplines. In this work, we present METEOR, a meta-learning methodology for Earth observation problems across different resolutions. METEOR is an adaptive deep meta-learning model with several modifications that allow it to ingest images with a variable number of spectral channels and to predict a varying number of classes per downstream task. It uses knowledge mined from land cover information worldwide to adapt to new unseen target problems with few training examples. METEOR outperforms competing self-supervised approaches on five downstream tasks, showing its relevance to addressing novel and impactful geospatial problems with only a handful of labels.
Substantial reductions in non-CO2 greenhouse gas emissions reductions implied by IPCC estimates of the remaining carbon budget
Authors: Rogelj Joeri , Lamboll Robin D.
Published: January 2024

Carbon budgets are quantifications of the total amount of carbon dioxide that can ever be emitted while keeping global warming below specific temperature limits. However, estimates of these budgets for limiting warming to 1.5 °C and well-below 2 °C include assumptions about how much warming can be expected from non-CO2 emissions. Here, we uncover the non-CO2 emissions assumptions that underlie the latest remaining carbon budget estimates by the Intergovernmental Panel on Climate Change and quantify the implication of the world pursuing alternative higher or lower emissions. We consider contributions of methane, nitrous oxide, fluorinated gases, and aerosols and show how pursuing inadequate methane emission reductions causes remaining carbon budgets compatible with the Paris Agreement temperature limits to be exhausted today, effectively putting achievement of the Paris Agreement out of reach.
Light oxygen isotopic composition in deep mantle reveals oceanic crust subduction before 3.3 billion years ago
Authors: Ouyang Dongjian , Bao Huiming , Byerly Gary R. , Li Qiuli
Published: January 2024

Compositional heterogeneity exists in Earth’s deep mantle, which can be caused by the subduction of oceanic slabs. How early this process started on Earth remains highly debated due to the scarcity of early Archean materials with pristine mantle compositional signatures. Here, using the oxygen isotope and elemental compositions of fresh olivine grains in the 3.27-Ga komatiites of the Weltevreden Formation in the Barberton Greenstone Belt in Southern Africa, we discovered two groups of samples with primitive olivine grains. Group I exhibits normal mantle-like δ18O values and high Fo contents (δ18O = 4.9–5.4‰; Fo = 93–95); Group II is characterized by lower δ18O values with slightly lower Fo contents (δ18O = 3.6–4.7‰; Fo = 91–93). These δ18O values correlate with other geochemical proxies of olivine-poor iron-rich pyroxenite sources, indicating that the Weltevreden komatiites were derived from two distinct mantle sources. The existence of the low-δ18O magmas can be best explained by recycling of the altered oceanic crust into deep mantle arguably by subduction, which started 3.3 billion years ago and is responsible for the deep mantle heterogeneity in early Earth.
Controlled noninvasive modulation of deep brain regions in humans
Authors: Riis Thomas , Feldman Daniel , Mickey Brian , Kubanek Jan
Published: January 2024

Transcranial focused ultrasound provides noninvasive and reversible approaches for precise and personalized manipulations of brain circuits, with the potential to transform our understanding of brain function and treatments of brain dysfunction. However, effective applications in humans have been limited by the human head, which attenuates and distorts ultrasound severely and unpredictably. This has led to uncertain ultrasound intensities delivered into the brain. Here, we address this lingering barrier using a direct measurement approach that can be repeatedly applied to the human brain. The approach uses an ultrasonic scan of the head to measure and compensate for the attenuation of the ultrasound by all obstacles within the ultrasound path. No other imaging modality is required and the method is parameter-free and personalized to each subject. The approach accurately restores operators’ intended intensities inside ex-vivo human skulls. Moreover, the approach is critical for effective modulation of deep brain regions in humans. When applied, the approach modulates fMRI Blood Oxygen Level Dependent (BOLD) activity in disease-relevant deep brain regions. This tool unlocks the potential of emerging approaches based on low-intensity ultrasound for controlled manipulations of neural circuits in humans.
Networked media and information ocean literacy: a transformative approach for UN ocean decade
Authors: Gerhardinger Leopoldo Cavaleri , Colonese Andre Carlo , Martini Rafael Gué , da Silveira Isabele , Zivian Anna , Herbst Dannieli Firme , Glavovic Bruce , Calvo Santiago Tejedor , Christie Patrick
Published: January 2024

The United Nations’ Ocean Decade calls for co-designing transformative science, ocean networks, and learning strategies to address ocean health decline and deep-blue social divides in ocean governance. Yet the transformative capacity to advance ocean sustainability pathways shared by the UN Ocean Decade ecosystem of partners is still under-realized in the early stages of this global campaign. This paper explores the conceptual and institutional implications of the combined use of marine learning networks (MLNs) and media and information ocean literacy (MIOL) approaches to strengthen capacities for ocean governance systems’ transformation (leadership, strategies, skills, and actions). We build upon an empirical case study of the self-organized, youth-led Brazilian Future Ocean Panel, applying a regional alternative to such a combined approach (namely Social-Environmental Educommunication) during a four-year transdisciplinary program. We reveal the synergistic benefits of MLNs and MIOL in empowering early-career ocean professionals and fostering their transformative capacity in ocean policymaking. Our findings emphasize the practical implications of these approaches for advancing ocean governance systems transformations in other regions. Insights are shared on MLNs and MIOL applications in the pursuit of transdisciplinary solutions, ocean governance transformation, capacity development, and effective responses to foundational challenges facing the UN Ocean Decade’s global efforts toward sustainability.
Neuroanatomical dimensions in medication-free individuals with major depressive disorder and treatment response to SSRI antidepressant medications or placebo
Authors: Fu Cynthia H. Y. , Antoniades Mathilde , Erus Guray , Garcia Jose A. , Fan Yong , Arnone Danilo , Arnott Stephen R. , Chen Taolin , Choi Ki Sueng , Fatt Cherise Chin , Frey Benicio N. , Frokjaer Vibe G. , Ganz Melanie , Godlewska Beata R. , Hassel Stefanie , Ho Keith , McIntosh Andrew M. , Qin Kun , Rotzinger Susan , Sacchet Matthew D. , Savitz Jonathan , Shou Haochang , Singh Ashish , Stolicyn Aleks , Strigo Irina , Strother Stephen C. , Tosun Duygu , Victor Teresa A. , Wei Dongtao , Wise Toby , Zahn Roland , Anderson Ian M. , Craighead W. Edward , Deakin J. F. William , Dunlop Boadie W. , Elliott Rebecca , Gong Qiyong , Gotlib Ian H. , Harmer Catherine J. , Kennedy Sidney H. , Knudsen Gitte M. , Mayberg Helen S. , Paulus Martin P. , Qiu Jiang , Trivedi Madhukar H. , Whalley Heather C. , Yan Chao-Gan , Young Allan H. , Davatzikos Christos
Published: January 2024

Major depressive disorder (MDD) is a heterogeneous clinical syndrome with widespread subtle neuroanatomical correlates. Our objective was to identify the neuroanatomical dimensions that characterize MDD and predict treatment response to selective serotonin reuptake inhibitor (SSRI) antidepressants or placebo. In the COORDINATE-MDD consortium, raw MRI data were shared from international samples (N = 1,384) of medication-free individuals with first-episode and recurrent MDD (N = 685) in a current depressive episode of at least moderate severity, but not treatment-resistant depression, as well as healthy controls (N = 699). Prospective longitudinal data on treatment response were available for a subset of MDD individuals (N = 359). Treatments were either SSRI antidepressant medication (escitalopram, citalopram, sertraline) or placebo. Multi-center MRI data were harmonized, and HYDRA, a semi-supervised machine-learning clustering algorithm, was utilized to identify patterns in regional brain volumes that are associated with disease. MDD was optimally characterized by two neuroanatomical dimensions that exhibited distinct treatment responses to placebo and SSRI antidepressant medications. Dimension 1 was characterized by preserved gray and white matter (N = 290 MDD), whereas Dimension 2 was characterized by widespread subtle reductions in gray and white matter (N = 395 MDD) relative to healthy controls. Although there were no significant differences in age of onset, years of illness, number of episodes, or duration of current episode between dimensions, there was a significant interaction effect between dimensions and treatment response. Dimension 1 showed a significant improvement in depressive symptoms following treatment with SSRI medication (51.1%) but limited changes following placebo (28.6%). By contrast, Dimension 2 showed comparable improvements to either SSRI (46.9%) or placebo (42.2%) (β = –18.3, 95% CI (–34.3 to –2.3), P = 0.03). Findings from this case-control study indicate that neuroimaging-based markers can help identify the disease-based dimensions that constitute MDD and predict treatment response.
Reinforcement learning of adaptive control strategies
Authors: Held Leslie K. , Vermeylen Luc , Dignath David , Notebaert Wim , Krebs Ruth M. , Braem Senne
Published: January 2024

Humans can up- or downregulate the degree to which they rely on task information for goal-directed behaviour, a process often referred to as cognitive control. Adjustments in cognitive control are traditionally studied in response to experienced or expected task-rule conflict. However, recent theories suggest that people can also learn to adapt control settings through reinforcement. Across three preregistered task switching experiments (n = 415), we selectively rewarded correct performance on trials with either more (incongruent) or less (congruent) task-rule conflict. Results confirmed the hypothesis that people rewarded more on incongruent trials showed smaller task-rule congruency effects, thus optimally adapting their control settings to the reward scheme. Using drift diffusion modelling, we further show that this reinforcement of cognitive control may occur through conflict-dependent within-trial adjustments of response thresholds after conflict detection. Together, our findings suggest that, while people remain more efficient at learning stimulus-response associations through reinforcement, they can similarly learn cognitive control strategies through reinforcement.
Biochemical and structural characterization of an inositol pyrophosphate kinase from a giant virus
Authors: Zong Guangning , Desfougères Yann , Portela-Torres Paloma , Kwon Yong-Uk , Saiardi Adolfo , Shears Stephen B. , Wang Huanchen
Published: January 2024

Kinases that synthesize inositol phosphates (IPs) and pyrophosphates (PP-IPs) control numerous biological processes in eukaryotic cells. Herein, we extend this cellular signaling repertoire to viruses. We have biochemically and structurally characterized a minimalist inositol phosphate kinase (i.e., TvIPK) encoded by Terrestrivirus, a nucleocytoplasmic large (“giant”) DNA virus (NCLDV). We show that TvIPK can synthesize inositol pyrophosphates from a range of scyllo- and myo-IPs, both in vitro and when expressed in yeast cells. We present multiple crystal structures of enzyme/substrate/nucleotide complexes with individual resolutions from 1.95 to 2.6 Å. We find a heart-shaped ligand binding pocket comprising an array of positively charged and flexible side chains, underlying the observed substrate diversity. A crucial arginine residue in a conserved “G-loop” orients the γ-phosphate of ATP to allow substrate pyrophosphorylation. We highlight additional conserved catalytic and architectural features in TvIPK, and support their importance through site-directed mutagenesis. We propose that NCLDV inositol phosphate kinases may have assisted evolution of inositol pyrophosphate signaling, and we discuss the potential biogeochemical significance of TvIPK in soil niches.
The mobility virtual environment (MoVE): an open source framework for gathering and visualizing atmospheric observations using multiple vehicle-based sensors
Authors: Compere Marc D. , Adkins Kevin A. , Muthu Krishnan Avinash , Schroeder Ronny , James Curtis N.
Published: January 2024

Gathering sensor data from multiple vehicles into a single cohesive data set is challenging! The Mobility Virtual Environment (MoVE) helps collect data from multiple mobile vehicles using telemetry with a common timestamp and coordinate frame.
Modulation of the enzyme-like activity of CuAsp nanozyme by gallic acid and the selective detection of bisphenol A in infant food packaging
Authors: Wang Luwei , Li Jie , Lei Lulu , Li Yongxin , Huang Hui
Published: January 2024

Modulation of the enzyme-like activity of CuAsp nanozyme by gallic acid and the selective detection of bisphenol A in infant food packaging and plastic bottles of drinking water.
Pd(ii)-Catalyzed enantioselective C–H olefination toward the synthesis of P-stereogenic phosphinamides
Authors: Chen Zi-Jia , Fan Ling-Jie , Xie Pei-Pei , Qian Pu-Fan , Hu Xinquan , Zhou Tao , Shi Bing-Feng
Published: January 2024

A Pd(ii)-catalyzed enantioselective C–H olefination toward the synthesis of P-stereogenic phosphines is reported.
CRISPR/Cas detection with nanodevices: moving deeper into liquid biopsy
Authors: Kong Huimin , Yi Ke , Mintz Rachel L. , Wang Bin , Xu Yanteng , Lao Yeh-Hsing , Tao Yu , Li Mingqiang
Published: January 2024

This feature article summarises the latest advances, potential challenges, and future prospects of CRISPR/Cas gene-editing technologies in conjunction with emerging nanodevices for the refinement of precision liquid biopsy techniques.
Nitrous oxide activation by picoline-derived Ni–CNP hydrides
Authors: Bermejo José , Ortega-Lepe Isabel , Santos Laura L. , Rendón Nuria , López-Serrano Joaquín , Álvarez Eleuterio , Suárez Andrés
Published: January 2024

Picoline-derived Ni–CNP hydride complexes activate N2O upon base activation, and catalyse the reduction of N2O with pinacolborane.
Alkali halide flux synthesis, crystal structure, and photoelectric response of quaternary thiosilicates K3Ga3Si7S20 and K2ZnSi3S8
Authors: Liu Jia-Ting , Ablez Abdusalam , Hu Qian-Qian , Tang Jun-Hao , Lv Chuan , Yang Lu , Feng Mei-Ling , Huang Xiao-Ying
Published: January 2024

Two new quaternary thiosilicates K3Ga3Si7S20 (1) and K2ZnSi3S8 (2) with distinct dimensions were successfully synthesized via a facile halide flux method with low cost, and 1 shows good photoelectric response performance.
The sensitive aspects of modelling polymer–ceramic composite solid-state electrolytes using molecular dynamics simulations
Authors: Kozdra Melania , Brandell Daniel , Araujo C. Moyses , Mace Amber
Published: January 2024

Molecular dynamics simulations on a ceramic–polymer surface, representing the interface of a composite electrolyte, highlight the sensitivity towards the choice of structural and force field parameters on the static and dynamic properties of Li+.
High Curie temperature ferromagnetic monolayer T-CrSH and valley physics of T-CrSH/WS2 heterostructure
Authors: Qiu Xiaole , Liu Bing , Ge Lin , Cao Lianzhen , Han Kai , Yang Hongchao
Published: January 2024

The ferromagnetic semiconductor T-CrSH with high Curie temperature can lift the valley degeneracy of WS2.
Preparation of Pt/WO3@ZnO hollow spheres for low-temperature and high-efficiency detection of triethylamine
Authors: Dong Junyi , Shao Junkai , Sun Caixuan , Pan Guofeng , Yang Xueli
Published: January 2024

The 1Pt/WZ-2 hollow sphere has a high response of 842 for 50 ppm TEA at 100 °C and good selectivity, providing an efficient composite synthesis method for TEA gas detection.
Copper(ii) coordination compounds based on bis-hydrazones of 2,6-diacetylpyridine: synthesis, structure, and cytotoxic activity
Authors: Kapustina Anna A. , Tupolova Yulia P. , Popov Leonid D. , Vlasenko Valery G. , Gishko Konstantin B. , Berejnaya Alexandra G. , Shcherbatykh Aleksandr A. , Golubeva Yuliya A. , Klyushova Lyubov S. , Lider Elizaveta V. , Lazarenko Vladimir A. , Demidov Oleg P. , Knyazev Pavel A. , Bachurin Stanislav S. , Nalbandyan Vladimir B. , Shcherbakov Igor N.
Published: January 2024

Reaction of a series of 2,6-diacetylpyridine bis-hydrazones with copper(II) chloride and bromide yielded pentacoordinated complexes exhibiting high cytotoxic activity.
Operando observation of the dynamic SEI formation on a carbonaceous electrode by near-ambient pressure XPS
Authors: Capone F. G. , Sottmann J. , Meunier V. , Pérez Ramírez L. , Grimaud A. , Iadecola A. , Scardamaglia M. , Rueff J.-P. , Dedryvère R.
Published: January 2024

Operando near-ambient pressure XPS was carried out on a glassy carbon electrode. For the first time, the dynamic formation of the SEI in contact with the liquid electrolyte was detected by XPS.
Shelf life of lithium–sulfur batteries under lean electrolytes: status and challenges
Authors: Guo Junling , Yang Quan , Dou Ying , Ba Xin , Wei Wei , Liu Jinping
Published: January 2024

Recent advances in prolonging the shelf life of LSBs are summarized. Furthermore, the challenges of current strategies, and research prospects for LSBs with high performance and sustained shelf life under lean electrolytes are proposed.
Pickering emulsion-derived nano/microreactors for unconventional interfacial catalysis: state-of-the-art advances and perspectives in green reactions
Authors: Abbas Ansar , Hussain Sameer , Asad Muhammad , Khatoon Asma , Raza Ali , Xu Silong
Published: January 2024

This review comprehensively describes the recent advancements in the design and preparation of Pickering emulsions and systematically highlights their green catalysis applications using as-fabricated nano/microreactors.
Visible-light-induced tandem ring opening/1,6-conjugate addition of cyclobutanols with p-quinone methides under metal- and additive-free conditions
Authors: Zhou Tongyao , Zeng Jie , Liu Yang , Chen Hang , Wang Haifeng , Yan Qiongjiao , Wang Wei , Chen Fener
Published: January 2024

A visible-light-mediated tandem ring opening/1,6-conjugate addition of cyclobutanols with p-quinone methides was developed. This protocol allowed the formation of δ,δ-diaryl ketones in the presence of a readily available organic photocatalyst.
Design and process study of chiral separation of (2S,4S)-1-(tert-butoxy carbonyl)-4-(methoxymethyl) pyrrolidine-2-carboxylic acid for green manufacturing
Authors: Ge Shuwang , Fu Mingwei , Gu Dihai , Wei Lai , Qian Kun , Rui Qi , Ma Yan , Li Liang , Wang Huaiqiu , Li Lingchao , Ge Min , Wang Yihong
Published: January 2024

A novel scaled-up effective approach for chiral separation of (2S,4S)-1-(tert-butoxy carbonyl)-4-(methoxymethyl) pyrrolidine-2-carboxylic acid ((2S,4S)-TBMP) in water.
Laser-induced breakdown spectroscopy combined with multivariate linear discriminant analysis for discriminating different growth phases of bacteria
Authors: Naseri Ahmad , Khalilzadeh Javad , Reza Darbani Seyyed Mohammad , Akbari Mohammad Reza , Eslamimajd Abdollah
Published: January 2024

Laser induced breakdown spectroscopy combined multivariate analysis was used to investigate structure and discrimination of bacteria growth phases.
Ion chromatography – nitrogen-sustained microwave inductively coupled atmospheric pressure plasma – mass spectrometry (IC-MICAP-MS) for arsenic speciation analysis in rice
Authors: Mukta Shahnaz , Gundlach-Graham Alexander
Published: January 2024

Ion chromotagraphy is coupled to a nitrogen-sustained Microwave Inductively Coupled Atmospheric-Pressure Plasma Mass Spectrometer (MICAP-MS) for arsenic speciation analysis in rice.
TiO2 core–shell and core-dual-shell nanoparticles with tunable heterojunctions and visible to near-infrared extinctions
Authors: Medhi Riddhiman , Plengjaroensirichai Sarawut , Ngo Nhat , Marquez Maria D. , Srinoi Pannaree , Tran Hung-Vu , Jacobson Allan J. , Lee Tai-Chou , Lee T. Randall
Published: January 2024

The utility of titanium dioxide (TiO2) nanoparticles for optoelectronic and photocatalytic applications can be improved via plasmonic coupling and core-dual-shell tunable heterojunctions with semiconducting and insulating interlayers.
Rational design of SiOx based anode materials for next generation lithium-ion batteries
Authors: Yang Yuanteng , Liu Yanxia , Jiang Xiaoli , Zhao Lin , Wang Penglei , Zhang Yagang
Published: January 2024

Lithium-ion batteries (LIBs) have gained significant attention in various fields, as they play a vital role in energy storage and conversion.
A new Cu(ii) complex derived from the reaction between tris(2-aminoethyl)amine and Cu(i)-activated acetonitrile with potent anticancer activity against some cell lines and high affinity for the essential proteins of SARS-CoV-2
Authors: Hajibabaei Farshid , Salehzadeh Sadegh , Derakhshandeh Katayoun , Gable Robert William
Published: January 2024

The new Cu(ii) complex (CuL) can target both the DNA and SARS-CoV-2 protein.
K2S2O8-mediated direct C–H functionalization to synthesize quinoxalin-2(1H)-one derivatives in water
Authors: Qin Hui , Wei Guo-Liang , Zheng Xiao-Wei , Bao Mei-Hua , Zhang Yi-Wen , Huang Ping
Published: January 2024

A K2S2O8-mediated direct C(sp2)–C(sp3) bond formation through quinoxalin-2(1H)-one with oxindole has been developed.
An endoplasmic reticulum-targeted fluorescent probe for ratiometric tracking of endogenous SO2 derivatives
Authors: Yan Yehao , Gong Weilei , Li Ruiji , Sun Jiannan , Wang Hua , He Xiaoying , Si Yanmei
Published: January 2024

A novel fluorescent probe (JSS-1) for endogenous SO2 derivatives was developed by using 1,8-naphthalimide and malononitrile dyes on the basis of FRET and the ICT mechanism.
Efficient room-temperature hydrogenation of nitroaromatic compounds to primary amines using nitrogen-doped carbon-supported palladium catalysts
Authors: Ma Yuandie , Zhao Huanyu , Zhang Shiying , He Jie , Zhang Zehui
Published: January 2024

We report the preparation of novel Pd/CN catalysts, which can efficiently catalyze the hydrogenation of nitroaromatic compounds to produce primary amines under very mild conditions.
Preparation of dual active site ionic liquids and their application in the catalytic synthesis of poly(isosorbide carbonates)
Authors: Shi Yafei , Wang Haiyue , Zhou Qiao , Zheng RongRong , Guo Liying
Published: January 2024

The present study demonstrates a process for the catalytic synthesis of bio-based polycarbonates using an ionic liquid catalyst.
Oxidative esterification of 1,2-propanediol to methyl lactate over Cu modified Au/γ-Al2O3 catalysts in an alkali-free system
Authors: Li Guixian , Xie Xiaohu , Tian Junying , Wei Tao , Fang Weiguo
Published: January 2024

1,2-Propanediol was converted to methyl lactate efficiently in an alkali-free methanol system over Au–Cu/γ-Al2O3 catalysts.
Aggregation behavior of group 12 complexes of a tripodal mixed NS(thiolato) donor ligand
Authors: Sturner Michelle A. , Thomas Isla D. , Owusu-Koramoah Joshua E. , Reynolds Todd M. , Berry Steven M. , Butcher Raymond J. , Bebout Deborah C.
Published: January 2024

Group 12 complexes incorporating chelating mixed aromatic amine-alkylthiolate ligands have rarely been investigated; metal ion dependent differences in solid, solution, and gas phase aggregation are reported.
Nano-TiO2 anchored onto 2D Cu–Ni bimetallic MOF as a heterojunction for highly-efficient OER overpotential reduction
Authors: Li Ya-Dong , Mou Chuan-Lin , Ma Wen-Long , Chen Shi-Hao , Tang Zi-Yu , Deng Hong-Bo
Published: January 2024

The heterojunction of TiO2 and MOF could effectively promote OER (overpotential (η = 10) is only 79 mV).
Extended isoindigos as building blocks for developing D–A-type conjugated polymers
Authors: Shah Krisha , Bhanvadia Viraj J. , Patel Mayur J. , Iyer Parameswar K. , Zade Sanjio S. , Patel Arun L.
Published: January 2024

π-Extended isoindigo-based conjugated polymers were developed, which exhibited excellent Space-Charge-Limited Current (SCLC) hole mobilities.
Dual functional profluorescent nitroxides for the detection of reactive oxygen species and inhibition of collagen degradation during reassembly
Authors: Decha Nattawut , Thonglam Jutakan , Meesane Jirut , Pornsuwan Soraya , Tansakul Chittreeya
Published: January 2024

Dual functional profluorescent nitroxide probes efficiently detect ROS and inhibit collagen degradation in a single operation.
Stereoselective hydrodefluorination of CF3-substituted alkenes and gem-difluoroalkenes by H−
Authors: Bai Dachang , Li Xin , Wu Fen , Chang Junbiao
Published: January 2024

Zn-catalyzed stereoselective hydrodefluorination of CF3-substituted alkenes, gem-difluoroalkenes and polyfluoroarenes by hydride ion addition has been realized through controlled C(sp3)–F and/or C(sp2)–F bonds cleavage.
A strategy to disentangle direct and indirect effects on (de)phosphorylation by chemical modulators of the phosphatase PP1 in complex cellular contexts
Authors: Hoermann Bernhard , Dürr Eva-Maria , Ludwig Christina , Ercan Melda , Köhn Maja
Published: January 2024

This strategy identifies PP1 substrate candidates and pathways triggered by modulator treatment, offering a potentially broad applicability of this approach to other enzyme modulators.
The pursuit of accurate predictive models of the bioactivity of small molecules
Authors: Martinez-Mayorga Karina , Rosas-Jiménez José G. , Gonzalez-Ponce Karla , López-López Edgar , Neme Antonio , Medina-Franco José L.
Published: January 2024

Each step in model development affects its accuracy.
Sliding friction of a pillar array interface: part II, contact mechanics of single pillar pairs
Authors: Xiao Xuemei , Kaur Jasreen , Zhu Bangguo , Jagota Anand , Hui Chung-Yuen
Published: January 2024

A computational model is used to study contact sliding of soft single pillar pairs.
Colon-targeted piperine–glycyrrhizic acid nanocrystals for ulcerative colitis synergetic therapyviamacrophage polarization
Authors: Wu Xia , Zhang Qian , Peng Li , Tian Zonghua , Gou Guojing , Zuo Wenbao , Yang Jianhong
Published: January 2024

Ulcerative colitis (UC) is a chronic inflammatory disease that affects the gastrointestinal tract and is characterized by immune dysregulation.
Effect of the Sr–Fe layered double hydroxide coating based on the microenvironment response on implant osseointegration in osteoporotic rats
Authors: Liao Chenyu , He Dongcai , Yin Kaiwen , Lin Yuhung , Chen Yihan , Zhang Ziqiang , Zhang Jing , Luo Hongrong , Chen Xianchun , Li Yunfeng
Published: January 2024

Sr–Fe LDH coating promotes osteoblastic bone formation and inhibits osteoclastic bone resorption, resulting increased mechanical stability, peripheral bone mass, and osseointegration of implants in osteoporotic rats.