julilili42/papers huggingface dataset:
Formally Zerovalent Bis(arene) Germylene Complexes of Zirconium and Hafnium
2024-11-19

Abstract Tetrachlorides of zirconium and hafnium form adducts ( 2 , 3 ) with an intramolecular germylene phosphine Lewis pair. Two electron reduction treating the adducts with [ Mes NacnacMg] 2 gives the low‐valent metal complexes ( 4 , 5 ) featuring η 6 ‐Trip coordination at the Zr(II) and Hf(II) metal atom. Reduction of the M(II)‐complexes gives the zerovalent metal complexes of zirconium ( 6 ) and hafnium ( 7 ), which have been structurally characterized. Two arene moieties and the germylene exhibit metal coordination. Puckered coordination of a P‐phenyl unit was observed for both derivatives 6 and 7 . Four electron reduction of a reaction mixture of metal tetrachloride with the germylene phosphine Lewis pair also gives the zerovalent complexes in good yield. Carbonyl complexes were synthesized treating the reduced metal complexes with carbon monoxide. Dimethylbutadiene shows a reaction with an arene moiety and the coordinated germylene ligand of the zerovalent complexes. A cyclohexadienyl and a triorganogermate ligand are formed. For zirconium this reaction is reversible at room temperature.
Acute suppression of mitochondrial ATP production prevents apoptosis and provides an essential signal for NLRP3 inflammasome activation
2024-11-20

How mitochondria reconcile roles in functionally divergent cell death pathways of apoptosis and NLRP3 inflammasome-mediated pyroptosis remains elusive, as is their precise role in NLRP3 activation and the evolutionarily conserved physiological function of NLRP3. Here, we have shown that when cells were challenged simultaneously, apoptosis was inhibited and NLRP3 activation prevailed. Apoptosis inhibition by structurally diverse NLRP3 activators, including nigericin, imiquimod, extracellular ATP, particles, and viruses, was not a consequence of inflammasome activation but rather of their effects on mitochondria. NLRP3 activators turned out as oxidative phosphorylation (OXPHOS) inhibitors, which we found to disrupt mitochondrial cristae architecture, leading to trapping of cytochrome c. Although this effect was alone not sufficient for NLRP3 activation, OXPHOS inhibitors became triggers of NLRP3 when combined with resiquimod or Yoda-1, suggesting that NLRP3 activation requires two simultaneous cellular signals, one of mitochondrial origin. Therefore, OXPHOS and apoptosis inhibition by NLRP3 activators provide stringency in cell death decisions.
GenoTools: an open-source Python package for efficient genotype data quality control and analysis
2024-11-20

Abstract GenoTools, a Python package, streamlines population genetics research by integrating ancestry estimation, quality control, and genome-wide association studies capabilities into efficient pipelines. By tracking samples, variants, and quality-specific measures throughout fully customizable pipelines, users can easily manage genetics data for large and small studies. GenoTools' “Ancestry” module renders highly accurate predictions, allowing for high-quality ancestry-specific studies, and enables custom ancestry model training and serialization specified to the user's genotyping or sequencing platform. As the genotype processing engine that powers several large initiatives, including the NIH's Center for Alzheimer's and Related Dementias and the Global Parkinson's Genetics Program, GenoTools was used to process and analyze the UK Biobank and major Alzheimer's disease and Parkinson's disease datasets with over 400,000 genotypes from arrays and 5,000 whole genome sequencing samples and has led to novel discoveries in diverse populations. It has provided replicable ancestry predictions, implemented rigorous quality control, and conducted genetic ancestry-specific genome-wide association studies to identify systematic errors or biases through a single command. GenoTools is a customizable tool that enables users to efficiently analyze and scale genotyping and sequencing (whole genome sequencing and exome) data with reproducible and scalable ancestry, quality control, and genome-wide association studies pipelines.
Terphenyl‐Ge as μ2‐Ge‐bis(hexahapto‐Trip) Bridging Ligand to Form a New Transition Metal‐Only Chelating Lewis Base
2024-11-20

Abstract Terphenylgermanium Ar*Ge [Ar*=C 6 H 3 (2,6‐Trip) 2 , Trip=2,4,6‐C 6 H 2 i Pr 3 ] was found to act as a novel μ 2 ‐Ge‐bis(hexahapto‐Trip) bridging ligand. Deprotonated terphenyl germanium trihydride [Li(thf) 3 ][Ar*GeH 2 ] ( 1 ) undergoes reductive elimination and transfer of hydrogen in reaction with dimeric [(COD)RhCl] 2 to yield the dinuclear complex [Ar*GeRh(COE)RhCl(COD)] ( 2 ). Subsequent chloride abstraction from compound 2 using Na[BAr F 4 ] or Li[Al(O t Bu F ) 4 ] results in the cationic complexes [Ar*GeRh(COE)Rh(COD)][WCA] ( 3 ) {WCA: [BAr F 4 ] − (Ar F =C 6 H 3 –3,5‐(CF 3 ) 2 ), [Al(O t Bu F ) 4 ] − }. Ligand exchange of olefin for CO yields the carbonyl complex [Ar*Ge(Rh(CO)) 2 ][BAr F 4 ] ( 4 ). In an alternative approach to the synthesis of carbonyl complex 4 , [Li(thf) 3 ][Ar*GeH 2 ] ( 1 ) was treated with [Rh(CO) 2 Cl] 2 leading to the isolation of a hexanuclear rhodium cluster [( μ 3 ‐Ar*Ge) 2 {Rh(CO) 2 } 6 ( μ 3 ‐H) 2 ] ( 5 ) in reasonable yield. In reactions with [Rh(CO) 2 Cl] 2 or [Ph 3 PAuCl] complex 4 abstracts the chloride ligand and forms tetranuclear complexes featuring a GeRh 3 ‐ or GeRh 2 Au‐rectangle, [Ar*GeCl(Rh 3 (CO) 4 )][BAr F 4 ] ( 6 ), or [Ar*GeCl{Rh 2 (CO) 2 }(AuPPh 3 )][BAr F 4 ] ( 7 ).
Adenosine Receptor 3 in Liver Cancer: Expression Variability, Epigenetic Modulation, and Enhanced Histone Deacetylase Inhibitor Effects
2024-11-20

ADORA3 expression varies considerably in HCC or CCA, ranging from high to absent receptor detection. This observation might help to identify patients for clinical studies. Additionally, Namodenoson's epigenetic modulating activity suggests epigenetic drugs as promising candidates for combination treatment.
Estimating bone marrow adiposity from head MRI and identifying its genetic architecture
2024-11-20

Abstract Bone marrow adiposity changes radically through the lifespan, but this phenomenon is poorly characterised and understood in humans. Large datasets of magnetic resonance imaging (MRI) scans of the head have been collected to study the human brain, but also contain unexploited information about other organs. We developed an artificial neural network that localises calvarial bone marrow in T1-weighted MRI head scans, enabling us to study its composition in several large MRI datasets, and to model sex-dimorphic age trajectories, including the effect of menopause. We revealed high heritability in single-nucleotide polymorphism and twin data, and identified 41 genetic loci significantly associated with the trait, including six sex-specific loci. Integrating mapped genes with existing bone marrow single-cell RNA-sequencing data revealed patterns of adipogenic lineage differentiation and lipid loading. Finally, we identified significant genetic correlations with several human traits, including cognitive ability and Parkinson’s disease, which is intriguing in light of the recently discovered channels that link calvarial bone marrow to the meninges.
Eye movements of children with and without developmental dyslexia in an alphabetic script during alphabetic and logographic tasks
2024-11-20

Abstract Eye movements (EM) during naming alphabetic versus logographic stimuli in children with and without developmental dyslexia (DD) were examined for each stimulus separately to identify conspicuous characteristics that influence naming performance. 40 children (group DD = 18; control group C = 22) were taught Chinese characters. EM were recorded during naming alphabetic words, pictures and Chinese characters. Main variables were articulation latencies, numbers and durations of fixations, secondary variables were fixation locations and error rates. Group DD showed significantly longer latencies and more fixations while reading words, but only insignificantly more fixations while naming pictures and Chinese characters. However, their error rate was significantly higher during naming Chinese characters but correlated neither with severity of phonological deficit nor with visual complexity. Their first fixation was significantly more often on the center of characters, in group C on the left. In both groups, EM variables were influenced by conspicuous features of characters, such as visual complexity, composition and structure. EM variables and scanning behavior while naming Chinese characters indicate holistic processing in the visuo-spatial pathway and were affected by conspicuous features of characters. The higher error rate in group DD could be determined by several factors, without a major role of the phonological deficit.
Personality functioning and mental distress in leaders of small- and medium sized enterprises
2024-11-20

Objective For leaders of small and medium-sized enterprises (SMEs) grappling with diverse tasks and stressors, personality functioning can play a key role on stress perception and building and managing professional relationships. We investigated the relationship between SME leaders’ personality functioning on the dimensions of self-perception and self-regulation on perceived stress reactivity (PSR), and symptoms of anxiety and depression. Methods A cross-sectional sub analysis of a multi-centre RCT project was performed. A sample of N = 174 SME leaders from various sectors in southern Germany were examined on their self-rated levels of personality functioning (OPD-SQ), involving self-perception (facets: self-reflection, affect differentiation, sense of identity) and self-reflection (facets: impulse control, affect tolerance, regulation of self-esteem), with higher scores indicating lower levels of personality functioning. The outcome variables were perceived stress reactivity (PSRS) and symptoms of depression and anxiety (HADS). Results The mean score for symptoms of anxiety was M = 6.13 ( SD = 3.34), depression M = 4.40 ( SD = 3.35), and for PSRS M = 21.39 ( SD = 8.04). The mean sum score for self-perception was M = 7.71 ( SD = 7.19) and for self-regulation M = 10.50 ( SD = 7.09). The results of three regression models showed that higher scores for affect differentiation ( r sp = .13), impulse control ( r sp = .14) and regulation of self-esteem ( r sp = .29) were associated with higher scores for PSR. Higher scores for affect differentiation ( r sp = .17) and affect tolerance ( r sp = .20) were significantly associated with higher scores for anxiety. A higher score for regulation of self-esteem ( r sp = .17) was associated with higher depression scores. Conclusion This study highlights the association between core dimensions of SME leaders’ personality functioning and mental distress. The findings can be applied on interventions and health promotion and the establishment of high-quality professional relationships and leadership skills.
WEAR: An Outdoor Sports Dataset for Wearable and Egocentric Activity Recognition
2024-11-21

Research has shown the complementarity of camera- and inertial-based data for modeling human activities, yet datasets with both egocentric video and inertial-based sensor data remain scarce. In this paper, we introduce WEAR, an outdoor sports dataset for both vision- and inertial-based human activity recognition (HAR). Data from 22 participants performing a total of 18 different workout activities was collected with synchronized inertial (acceleration) and camera (egocentric video) data recorded at 11 different outside locations. WEAR provides a challenging prediction scenario in changing outdoor environments using a sensor placement, in line with recent trends in real-world applications. Benchmark results show that through our sensor placement, each modality interestingly offers complementary strengths and weaknesses in their prediction performance. Further, in light of the recent success of single-stage Temporal Action Localization (TAL) models, we demonstrate their versatility of not only being trained using visual data, but also using raw inertial data and being capable to fuse both modalities by means of simple concatenation. The dataset and code to reproduce experiments is publicly available via: mariusbock.github.io/wear/.
Slow Oscillation–Spindle Coupling Predicts Sequence-Based Language Learning
2024-11-21

Sentence comprehension involves the decoding of both semantic and grammatical information, a process fundamental to communication. As with other complex cognitive processes, language comprehension relies, in part, on long-term memory. However, the electrophysiological mechanisms underpinning the encoding and generalization of higher-order linguistic knowledge remain elusive, particularly from a sleep-based consolidation perspective. One candidate mechanism that may support the consolidation of higher-order language is the coordination of slow oscillations (SO) and sleep spindles during nonrapid eye movement sleep (NREM). To examine this hypothesis, we analyzed electroencephalographic (EEG) data recorded from 35 participants ( M age = 25.4; SD = 7.10; 16 males) during an artificial language learning task, contrasting performance between individuals who were given an 8 h nocturnal sleep period or an equivalent period of wake. We found that sleep relative to wake was associated with superior performance for sequence-based word order rules. Postsleep sequence-based word order processing was further associated with less task-related theta desynchronization, an electrophysiological signature of successful memory consolidation, as well as cognitive control and working memory. Frontal NREM SO–spindle coupling was also positively associated with behavioral sensitivity to sequence-based word order rules, as well as with task-related theta power. As such, theta activity during retrieval of previously learned information correlates with SO–spindle coupling, thus linking neural activity in the sleeping and waking brain. Taken together, this study presents converging behavioral and neurophysiological evidence for a role of NREM SO–spindle coupling and task-related theta activity as signatures of memory consolidation and retrieval in the context of higher-order language learning.
Impact of Particle Size and Sintering Temperature on Calcium Phosphate Gyroid Structure Scaffolds for Bone Tissue Engineering
2024-11-21

Due to the chemical composition and structure of the target tissue, autologous bone grafting remains the gold standard for orthopedic applications worldwide. However, ongoing advancements in alternative grafting materials show that 3D-printed synthetic biomaterials offer many advantages. For instance, they provide high availability, have low clinical limitations, and can be designed with a chemical composition and structure comparable to the target tissue. This study aimed to compare the influences of particle size and sintering temperature on the mechanical properties and biocompatibility of calcium phosphate (CaP) gyroid scaffolds. CaP gyroid scaffolds were fabricated by 3D printing using powders with the same chemical composition but different particle sizes and sintering temperatures. The physicochemical characterization of the scaffolds was performed using X-ray diffractometry, scanning electron microscopy, and microtomography analyses. The immortalized human mesenchymal stem cell line SCP-1 (osteoblast-like cells) and osteoclast-like cells (THP-1 cells) were seeded on the scaffolds as mono- or co-cultures. Bone cell attachment, number of live cells, and functionality were assessed at different time points over a period of 21 days. Improvements in mechanical properties were observed for scaffolds fabricated with narrow-particle-size-distribution powder. The physicochemical analysis showed that the microstructure varied with sintering temperature and that narrow particle size distribution resulted in smaller micropores and a smoother surface. Viable osteoblast- and osteoclast-like cells were observed for all scaffolds tested, but scaffolds produced with a smaller particle size distribution showed less attachment of osteoblast-like cells. Interestingly, low attachment of osteoclast-like cells was observed for all scaffolds regardless of surface roughness. Although bone cell adhesion was lower in scaffolds made with powder containing smaller particle sizes, the long-term function of osteoblast-like and osteoclast-like cells was superior in scaffolds with improved mechanical properties.
One-Versus-Others Attention: Scalable Multimodal Integration for Biomedical Data
2024-11-21

Multimodal models have become increasingly important as they surpass single-modality approaches on diverse tasks ranging from question-answering to disease diagnosis. Despite the importance of multimodal learning, existing efforts focus on vision-language applications, where the number of modalities rarely exceeds four (images, text, audio, video). However, data in healthcare domain, may include many more modalities like X-rays, PET scans, MRIs, genetic screening, genomic data, and clinical notes, creating a need for both efficient and accurate data integration. Many state-of-the-art multimodal models rely on cross-attention or self-attention for effective data integration, which do not scale well for applications with more than two modalities. The complexity per layer of computing attention in either paradigm is, at best, quadratic with respect to the number of modalities, posing a computational bottleneck that impedes broad adoption. To address this, we propose a new attention mechanism, One-Versus-Others (OvO) attention, that scales linearly with the number of modalities, thus offering a significant reduction in computational complexity compared to existing multimodal attention methods. Using three clinical datasets with multiple diverse modalities, we show that our method decreases computation costs while maintaining or increasing performance compared to popular integration techniques. Across all clinical datasets, OvO reduced the number of required floating point operations (FLOPs) by at least 91.98%, demonstrating its significant impact on efficiency and enabling multi-modal predictions in healthcare.
Neuroanatomical location of lung cancer brain metastases in 234 patients with a focus on cancer subtyping and biomarkers
2024-11-21

Brain metastases are frequent in neuropathology practices; however, the literature on their distribution is frequently derived from imaging studies. This work examined metastases of lung cancer to the brain through the lens of pathology specimens. All brain surgical pathology cases accessioned from 2011–2020 were retrieved from a regional laboratory. Specimens were classified by neuroanatomical location, diagnostic category, and diagnosis with a hierarchical free text string-matching algorithm. All reports classified as probable metastasis per algorithm were reviewed by a pathologist. Lung biomarkers and selected immunostains were retrieved with text parsing and reviewed. Among 4,625 cases of brain surgical resection specimens, 854 were classified as probable metastasis by the algorithm. On report review, 538/854 cases were confirmed as metastasis with a known primary site. The 538 cases were from 511 patients and 234/511 patients had lung primaries. Small cell lung cancer lesions were most frequently found in the cerebellum (17/30). Lesions from lung adenocarcinoma (59/164) and non-small cell carcinoma-not otherwise specified (NSCLC-NOS) (15/34) were most commonly found in the frontal lobe. Squamous cell carcinoma lesions were most commonly found in the frontal and occipital lobes (8/27). 72/234 cases were reported as NSCLC-NOS and could be further subclassified using immunostaining (41/72). Lung biomarker data were retrieved in ~38% of cases. PD-L1 positivity was dependent on neuroanatomical distribution (p = 0.04); other examined biomarkers were not. The distribution of lung tumours metastatic to the brain is dependent on the lung cancer subtype (p&lt;0.001). The reporting of histologic subtype could be further optimized in the local environment.
Two-dimensional perisaccadic visual mislocalization in rhesus macaque monkeys
2024-11-21

Abstract Perceptual localization of brief, high contrast perisaccadic visual probes is grossly erroneous. While this phenomenon has been extensively studied in humans, more needs to be learned about its underlying neural mechanisms. This ideally requires running similar behavioral paradigms in animals. However, during neurophysiology, neurons encountered in the relevant sensory and sensory-motor brain areas for visual mislocalization can have arbitrary, non-cardinal response field locations. This necessitates using mislocalization paradigms that can work with any saccade direction. Here, we first established such a paradigm in three male rhesus macaque monkeys. In every trial, the monkeys generated a visually-guided saccade towards an eccentric target. Once a saccade onset was detected, we presented a brief flash at one of three possible locations ahead of the saccade target location. After an experimentally-imposed delay period, we removed the saccade target, and the monkeys were then required to generate a memory-guided saccade towards the remembered flash location. All three monkeys readily learned the task, and, like humans, they all showed strong backward mislocalization towards the saccade target, which recovered for later flashes from the saccade time. Importantly, we then replicated a well-known property of human perisaccadic mislocalization, as revealed by two-dimensional mislocalization paradigms: that mislocalization is strongest for upward saccades. For horizontal saccades, we additionally found stronger mislocalization for upper visual field flashes, again consistent with humans. Our results establish a robust two-dimensional mislocalization paradigm in monkeys, and they pave the way for exploring the neural mechanisms underlying the dependence of perisaccadic mislocalization strength on saccade direction. Significance statement Visual perception is strongly altered around the time of saccades. Such alteration is often studied by characterizing how brief perisaccadic visual flashes are perceptually localized. While the properties of visual mislocalization have been exhaustively studied, the underlying neural mechanisms remain elusive, and this is due to a lack of suitable behavioral paradigms in animal models. We describe such a paradigm for macaques, which are ideal for exploring sensory-motor neural processes related to perisaccadic mislocalization.
What is the Exchange Repulsion Energy? Insight by Partitioning into Physically Meaningful Contributions
2024-11-21

Abstract It is shown that the exchange repulsion energy, E xr , can be rationalized by partitioning the respective energy expression for two systems with Hartree‐Fock orbitals into physically meaningful contributions. A division of E xr into a positive kinetic and a negative potential part is possible, but these contributions correlate only poorly with the actual exchange repulsion energy. A more meaningful partitioning is derived, where all kinetic energy contributions are collected in a term that vanishes for exact Hartree‐Fock orbitals due to their stationarity conditions. The remaining terms can be distinguished into an exchange integral contribution as well as contributions to the repulsion energy with two, three and four orbital indices. The forms, relationships and absolute sizes of these terms suggest an intuitive partitioning of the exchange repulsion energy into Molecular Orbital Pair Contributions to the Exchange repulsion energy (MOPCE). Insight into the analytic form and quantitative size of these contributions is provided by considering the state of the H 2 molecule, the water dimer, as well as an argon atom interacting with Cl 2 and N 2 .