bluuebunny/crossref_metadata_2025_split huggingface dataset:
Programmable supramolecular chirality in non-equilibrium systems affording a multistate chiroptical switch
Authors: Li Jingjing , Cui Yihan , Lu Yi-Lin , Zhang Yunfei , Zhang Kaihuang , Gu Chaonan , Wang Kaifang , Liang Yujia , Liu Chun-Sen 
Published: August 2023

AbstractThe dynamic regulation of supramolecular chirality in non-equilibrium systems can provide valuable insights into molecular self-assembly in living systems. Herein, we demonstrate the use of chemical fuels for regulating self-assembly pathway, which thereby controls the supramolecular chirality of assembly in non-equilibrium systems. Depending on the nature of different fuel acids, the system shows pathway-dependent non-equilibrium self-assembly, resulting in either dynamic self-assembly with transient supramolecular chirality or kinetically trapped self-assembly with inverse supramolecular chirality. More importantly, successive conducting of chemical-fueled process and thermal annealing process allows for the sequential programmability of the supramolecular chirality between four different chiral hydrogels, affording a new example of a multistate supramolecular chiroptical switch that can be recycled multiple times. The current finding sheds new light on the design of future supramolecular chiral materials, offering access to alternative self-assembly pathways and kinetically controlled non-equilibrium states.
Doubly N-confused and ring-contracted [24]hexaphyrin Pd-complexes as stable antiaromatic N-confused expanded porphyrins
Authors: Luo Fuying , Liu Le , Wu Han , Xu Ling , Rao Yutao , Zhou Mingbo , Osuka Atsuhiro , Song Jianxin 
Published: August 2023

AbstractAs isomers of the regular porphyrins, N-confused porphyrins have attracted extensive attention of chemists because of their unique chemical structures, chemical reactivities, and physical properties, which result in their promising applications in the fields of catalytic chemistry, biochemistry and material science. Typically, N-confused porphyrins are synthesized via acid catalyzed condensation and following oxidation during which lactams are often formed as the byproducts. Here we report doubly N-confused and ring-contracted [24]hexaphyrin(1.1.0.1.1.0) mono- and bis-Pd-complexes as stable antiaromatic N-confused expanded porphyrins, which are synthesized through Pd-catalyzed Suzuki-Miyaura coupling of 1,14-dibromotripyrrin. These macrocycles show a paratropic ring currents, an ill-defined Soret band, a red-shifted weak absorption tail, and a small HOMO-LUMO gap. NBS bromination of the bis Pd-complex give its mono- and dibromides regioselectively, which are effectively used to synthesize a [24]hexaphyrin dimer and a NiII porphyrin-[24]hexaphyrin-NiII porphyrin triad, respectively.
Crystal structures of MHC class I complexes reveal the elusive intermediate conformations explored during peptide editing
Authors: Li Lenong , Peng Xubiao , Batliwala Mansoor , Bouvier Marlene 
Published: August 2023

AbstractStudies have suggested that MHC class I (MHC I) molecules fluctuate rapidly between numerous conformational states and these motions support peptide sampling. To date, MHC I intermediates are largely uncharacterized experimentally and remain elusive. Here, we present x-ray crystal structures of HLA-B8 loaded with 20mer peptides that show pronounced distortions at the N-terminus of the groove. Long stretches of N-terminal amino acid residues are missing in the electron density maps creating an open-ended groove. Our structures also reveal highly unusual features in MHC I-peptide interaction at the N-terminus of the groove. Molecular dynamics simulations indicate that the complexes have varying degrees of conformational flexibility in a manner consistent with the structures. We suggest that our structures have captured the remarkable molecular dynamics of MHC I-peptide interaction. The visualization of peptide-dependent conformational motions in MHC I is a major step forward in our conceptual understanding of dynamics in high-affinity peptide selection.
Sub-second ultrafast yet programmable wet-chemical synthesis
Authors: Zhang Lin , Peng Li , Lu Yuanchao , Ming Xin , Sun Yuxin , Xu Xiaoyi , Xia Yuxing , Pang Kai , Fang Wenzhang , Huang Ning , Xu Zhen , Ying Yibin , Liu Yingjun , Fu Yingchun , Gao Chao 
Published: August 2023

AbstractWet-chemical synthesis via heating bulk solution is powerful to obtain nanomaterials. However, it still suffers from limited reaction rate, controllability, and massive consumption of energy/reactants, particularly for the synthesis on specific substrates. Herein, we present an innovative wet-interfacial Joule heating (WIJH) approach to synthesize various nanomaterials in a sub-second ultrafast, programmable, and energy/reactant-saving manner. In the WIJH, Joule heat generated by the graphene film (GF) is confined at the substrate-solution interface. Accompanied by instantaneous evaporation of the solvent, the temperature is steeply improved and the precursors are concentrated, thereby synergistically accelerating and controlling the nucleation and growth of nanomaterials on the substrate. WIJH leads to a record high crystallization rate of HKUST-1 (~1.97 μm s−1), an ultralow energy cost (9.55 × 10−6 kWh cm−2) and low precursor concentrations, which are up to 5 orders of magnitude faster, −6 and −2 orders of magnitude lower than traditional methods, respectively. Moreover, WIJH could handily customize the products’ amount, size, and morphology via programming the electrified procedures. The as-prepared HKUST-1/GF enables the Joule-heating-controllable and low-energy-required capture and liberation towards CO2. This study opens up a new methodology towards the superefficient synthesis of nanomaterials and solvent-involved Joule heating.
Non-linear finite element modeling of damages in bridge piers subjected to lateral monotonic loading
Authors: Ahmad Aizaz , Ahmed Awais , Iqbal Mudassir , Ali Syed Muhammad , Khan Ghufranullah , Eldin Syed M. , Yosri Ahmed. M. 
Published: August 2023

AbstractBridges are among the most vulnerable structures to earthquake damage. Most bridges are seismically inadequate due to outdated bridge design codes and poor construction methods in developing countries. Although expensive, experimental studies are useful in evaluating bridge piers. As an alternative, numerical tools are used to evaluate bridge piers, and many numerical techniques can be applied in this context. This study employs Abaqus/Explicit, a finite element program, to model bridge piers nonlinearly and validate the proposed computational method using experimental data. In the finite element program, a single bridge pier having a circular geometry that is being subjected to a monotonic lateral load is simulated. In order to depict damages, Concrete Damage Plasticity (CDP), a damage model based on plasticity, is adopted. Concrete crushing and tensile cracking are the primary failure mechanisms as per CDP. The CDP parameters are determined by employing modified Kent and Park model for concrete compressive behavior and an exponential relation for tension stiffening. The performance of the bridge pier is investigated using an existing evaluation criterion. The influence of the stress–strain relation, the compressive strength of concrete, and geometric configuration are taken into consideration during the parametric analysis. It has been observed that the stress–strain relation, concrete strength, and configuration all have a significant impact on the column response.
Trends in recurrence of primary spontaneous pneumothorax in young population after treatment for first episode based on a nationwide population data
Authors: Yi Eunjue , Park Jun Eun , Chung Jae Ho , Ahn Chi Bum , Chung Eugene , Noh O Kyu , Lee Sungho 
Published: August 2023

AbstractThe aim of this study is to identifying post treatment recurrence rates in pneumothorax patients under 35 and without any comorbidities according to the treatment types, gender, and age categories based on nationwide population data. Clinical information of pneumothorax patients was extracted from the Korean National Health Insurance Service (NHIS) database between January 2002 and December 2020. Enrolled patients were categorized into two groups; (1) Group I, those who underwent conservative management including pain relief, oxygen therapy, and closed thoracostomy, and (2) Group II, surgical intervention. Recurrence rates were compared according to age, gender, and type of treatment. Surgical intervention was performed in 25.6% patients as first treatment. The overall recurrence rate was 20.3%. Male patients showed a higher 5-year recurrence rate than female (20.8% vs. 10.9%, p < 0.001). Those with conservative management showed lower 5-year recurrence rates than those with surgical treatment (7.9% vs. 23.7%, p < 0.001). The 5-year recurrence rates of patients aged 14≤, and < 20 was higher than other age groups (29.2% vs. 4.5 and 11.9%, p < 0.001). Surgical intervention, male gender and aged under 20 showed association with higher recurrence rates.
Enhancing water access monitoring through mapping multi-source usage and disaggregated geographic inequalities with machine learning and surveys
Authors: Geleijnse Jan , Rutten Martine , de Villiers Didier , Bamwenda James Tayebwa , Abraham Edo 
Published: August 2023

AbstractMonitoring safe water access in developing countries relies primarily on household health survey and census data. These surveys are often incomplete: they tend to focus on the primary water source only, are spatially coarse, and usually happen every 5-10 years, during which significant changes can happen in urbanisation and infrastructure provision, especially in sub Saharan Africa. In this work, we present a data-driven approach that utilises and compliments survey based data of water access, to provide context-specific and disaggregated monitoring. The level of access to improved water and sanitation has been shown to vary with geographical inequalities related to the availability of water resources and terrain, population density and socio-economic determinants such as income and education. We use such data and successfully predict the level of water access in areas for which data is lacking, providing spatially explicit and community level monitoring possibilities for mapping geographical inequalities in access. This is showcased by applying three machine learning models that use such geographical data to predict the number of presences of water access points of eight different access types across Uganda, with a 1km by 1km grid resolution. Two Multi-Layer-Perceptron (MLP) models and a Maximum Entropy (MaxEnt) model are developed and compared, where the former are shown to consistently outperform the latter. The best performing Neural Network model achieved a True Positive Rate of 0.89 and a False Positive Rate of 0.24, compared to 0.85 and 0.46 respectively for the MaxEnt model. The models improve on previous work on water point modeling through the use of neural networks, in addition to introducing the True Positive - and False Positive Rate as better evaluation metrics to also assess the MaxEnt model. We also present a scaling method to move from predicting only the relative probability of water point presences, to predicting the absolute number of presences. To challenge both the model results and the more standard health surveys, a new household level survey is carried out in Bushenyi, a mid-sized town in the South-West of Uganda, asking specifically about the multitude of water sources. On average Bushenyi households reported to use 1.9 water sources. The survey further showed that the actual presence of a source, does not always imply that it is used. Therefore it is no option to rely solely on models for water access monitoring. For this, household surveys remain necessary but should be extended with questions on the multiple sources that are used by households.
A spatial regression analysis of Colombia’s narcodeforestation with factor decomposition of multiple predictors
Authors: Rivadeneyra Perla , Scaccia Luisa , Salvati Luca 
Published: August 2023

AbstractIn the current accelerated process of global warming, forest conservation is becoming more difficult to address in developing countries, where woodlands are often fueling the illegal economy. In Colombia, the issue of narcodeforestation is of great concern, because of the ramification of narcoactivities that are affecting forests, such as agribusinesses and cattle ranching for money laundering. In this study, we use spatially explicit regressions incorporating a factor decomposition of predictors through principal component analysis to understand the impact of coca plantations on global and local-scale deforestation in Colombia. At national level we find a positive and statistically significant relationship between coca crops and deforestation. At the regional level, in two out of four regions, it appears that coca is causing deforestation, especially in the Department of Northern Santander and on the Pacific coast. The spatial models used reveal not only a direct effect but also positive and significant spillover effects, in line with the conjecture that narcodeforestation is not only due to the quest for new areas to expand coca-cultivation, which would determine a loss of forest only in the municipality where coca cultivation increases, but also to the need to launder illegal profits, or create clandestine routes and airplane strips, which can affect forests also in nearby municipalities.
Transperineal vs transrectal magnetic resonance and ultrasound image fusion prostate biopsy: a pair-matched comparison
Authors: Kaneko Masatomo , Medina Luis G. , Lenon Maria Sarah L. , Hemal Sij , Sayegh Aref S. , Jadvar Donya S. , Ramacciotti Lorenzo Storino , Paralkar Divyangi , Cacciamani Giovanni E. , Lebastchi Amir H. , Salhia Bodour , Aron Manju , Hopstone Michelle , Duddalwar Vinay , Palmer Suzanne L. , Gill Inderbir S. , Abreu Andre Luis 
Published: August 2023

AbstractThe objective of this study was to compare transperineal (TP) versus transrectal (TR) magnetic resonance imaging (MRI) and transrectal ultrasound (TRUS) fusion prostate biopsy (PBx). Consecutive men who underwent prostate MRI followed by a systematic biopsy. Additional target biopsies were performed from Prostate Imaging Reporting & Data System (PIRADS) 3–5 lesions. Men who underwent TP PBx were matched 1:2 with a synchronous cohort undergoing TR PBx by PSA, Prostate volume (PV) and PIRADS score. Endpoint of the study was the detection of clinically significant prostate cancer (CSPCa; Grade Group ≥ 2). Univariate and multivariable analyses were performed. Results were considered statistically significant if p < 0.05. Overall, 504 patients met the inclusion criteria. A total of 168 TP PBx were pair-matched to 336 TR PBx patients. Baseline demographics and imaging characteristics were similar between the groups. Per patient, the CSPCa detection was 2.1% vs 6.3% (p = 0.4) for PIRADS 1–2, and 59% vs 60% (p = 0.9) for PIRADS 3–5, on TP vs TR PBx, respectively. Per lesion, the CSPCa detection for PIRADS 3 (21% vs 16%; p = 0.4), PIRADS 4 (51% vs 44%; p = 0.8) and PIRADS 5 (76% vs 84%; p = 0.3) was similar for TP vs TR PBx, respectively. However, the TP PBx showed a longer maximum cancer core length (11 vs 9 mm; p = 0.02) and higher cancer core involvement (83% vs 65%; p < 0.001) than TR PBx. Independent predictors for CSPCa detection were age, PSA, PV, abnormal digital rectal examination findings, and PIRADS 3–5. Our study demonstrated transperineal MRI/TRUS fusion PBx provides similar CSPCa detection, with larger prostate cancer core length and percent of core involvement, than transrectal PBx.
Clinical outcome of rim-plate-augmented separate vertical wiring with supplementary fixation for the treatment of patellar fracture associated comminuted inferior pole
Authors: Cho Won-Tae , Sakong Seungyeob , Sunwoo Jung , Choi Wonseok , Ryu Yun-Ki , Choi Jeong-Seok , Oh Jong-Keon , Kim Beom-Soo , Cho Jae-Woo 
Published: August 2023

AbstractDespite the variety of treatment methods, comminuted inferior pole fractures of the patella remain difficult and technically demanding to achieve stable internal fixation. The purpose of this study is to evaluate the clinical outcomes of rim plate-augmented separate vertical wiring with supplementary fixation in the management of comminuted inferior pole fractures, AO/OTA 34-A1, C2, and C3, which has the secondary horizontal fracture line on lower articular boundary. From our study, bony union was achieved in all patients at an average of 3.1 ± 1.4 months after surgery. There was no patient with loss of reduction, fixation failure, or infection during follow-up. The average final range of motion was 131.6° ± 7.2°. Lysholm knee scores gradually increased over 3, 6, 9, and 12 months postoperatively by 58.7, 74.0, 82.9, and 89.4, respectively. Isokinetic peak torque deficit of the knee extensor muscles in 3, 6, 9, and 12 months postoperatively was 59.9%, 49.7%, 35.7%, and 28.1%, respectively. The rim plate-augmented separate vertical wiring with supplementary fixation for the treatment of patellar fracture associated comminuted inferior pole is effective and can be safely applied AO/OTA 34-C2 or C3 with favorable outcomes.
Micromagnetic insights on in-plane magnetization rotation and propagation of magnetization waves in nanowires
Authors: Shadman Abir , Zhu Jian-Gang 
Published: August 2023

AbstractUtilizing micromagnetic modeling, we have explained the unprobed characteristics of 360° full cycle in-plane magnetization rotation and the resulting propagation of a magnetization wave along a ferromagnet nanowire. The magnetization wave, which is generated by setting off spin oscillation at one end of a ferromagnetic strip, propagates till the end of the wire. A perpendicular spin torque oscillator (STO) could generate magnetization rotation at one end of the ferromagnetic strip that is also part of the STO. Our results demonstrate that the oscillation frequency of the spins along the wire maintains excellent fidelity while the spatial wavelength of the magnetic wave increases. The driving mechanism behind the propagation of the wave is found to be exchange-springs, which enables the propagation of the wave without the need for a 'carrier' force, such as spin-transfer torque (STT) or spin Hall effect (SHE). Furthermore, we demonstrate that the gradient of the exchange energy drives the magnetic wave forward, while the in and out of plane anisotropy fields govern the shape of spin oscillation trajectories along the wire. Additionally, we show that stopping the oscillation at the STO end causes the wave to cease propagation after relaxation, and altering the STO rotational chirality leads to merging and annihilating domain walls of opposite winding numbers.
Predicting unplanned readmission due to cardiovascular disease in hospitalized patients with cancer: a machine learning approach
Authors: Han Sola , Sohn Ted J. , Ng Boon Peng , Park Chanhyun 
Published: August 2023

AbstractCardiovascular disease (CVD) in cancer patients can affect the risk of unplanned readmissions, which have been reported to be costly and associated with worse mortality and prognosis. We aimed to demonstrate the feasibility of using machine learning techniques in predicting the risk of unplanned 180-day readmission attributable to CVD among hospitalized cancer patients using the 2017–2018 Nationwide Readmissions Database. We included hospitalized cancer patients, and the outcome was unplanned hospital readmission due to any CVD within 180 days after discharge. CVD included atrial fibrillation, coronary artery disease, heart failure, stroke, peripheral artery disease, cardiomegaly, and cardiomyopathy. Decision tree (DT), random forest, extreme gradient boost (XGBoost), and AdaBoost were implemented. Accuracy, precision, recall, F2 score, and receiver operating characteristic curve (AUC) were used to assess the model’s performance. Among 358,629 hospitalized patients with cancer, 5.86% (n = 21,021) experienced unplanned readmission due to any CVD. The three ensemble algorithms outperformed the DT, with the XGBoost displaying the best performance. We found length of stay, age, and cancer surgery were important predictors of CVD-related unplanned hospitalization in cancer patients. Machine learning models can predict the risk of unplanned readmission due to CVD among hospitalized cancer patients.
Humidifying, heating and trap-density effects on triple-cation perovskite solar cells
Authors: Yadegari Leila , Rastegar Moghadamgohari Zahra , Zarabinia Nazila , Rasuli Reza 
Published: August 2023

AbstractThe effect of moisture and heat are important challenges in perovskite solar cells (PSCs). Herein we studied the performance of triple-cation PSCs in different operating environmental conditions. Humidified cells exhibited a hopeful character by increasing the open-circuit voltage (VOC) and short-circuit current density (JSC) to 940 mV and 22.85 mA cm−2 with a power conversion efficiency (PCE) of 14.34%. In addition, further analyses showed that hysteresis index and charge transfer resistance decrease down to 0.4% and 1.67 kΩ. The origin of superior stability is ion segregation to the interface, which removes the antisite defect states. Finally, the effect of operating temperature and trap density on structure and performance was also studied systematically.
Plasmodium falciparum formins are essential for invasion and sexual stage development
Authors: Collier Sophie , Pietsch Emma , Dans Madeline , Ling Dawson , Tavella Tatyana A. , Lopaticki Sash , Marapana Danushka S. , Shibu Mohini A. , Andrew Dean , Tiash Snigdha , McMillan Paul J. , Gilson Paul , Tilley Leann , Dixon Matthew W. A. 
Published: August 2023

AbstractThe malaria parasite uses actin-based mechanisms throughout its lifecycle to control a range of biological processes including intracellular trafficking, gene regulation, parasite motility and invasion. In this work we assign functions to the Plasmodium falciparum formins 1 and 2 (FRM1 and FRM2) proteins in asexual and sexual blood stage development. We show that FRM1 is essential for merozoite invasion and FRM2 is required for efficient cell division. We also observed divergent functions for FRM1 and FRM2 in gametocyte development. Conditional deletion of FRM1 leads to a delay in gametocyte stage progression. We show that FRM2 controls the actin and microtubule cytoskeletons in developing gametocytes, with premature removal of the protein resulting in a loss of transmissible stage V gametocytes. Lastly, we show that targeting formin proteins with the small molecule inhibitor of formin homology domain 2 (SMIFH2) leads to a multistage block in asexual and sexual stage parasite development.