bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fine tuning rigid body docking results using the Dreiding force field: A computational study of 36 known nanobody‐protein complexes
Authors: Hacisuleyman Aysima , Erman Burak 
Published: May 2023

AbstractThis paper aims to understand the binding strategies of a nanobody‐protein pair by studying known complexes. Rigid body protein–ligand docking programs produce several complexes, called decoys, which are good candidates with high scores of shape complementarity, electrostatic interactions, desolvation, buried surface area, and Lennard–Jones potentials. However, the decoy that corresponds to the native structure is not known. We studied 36 nanobody‐protein complexes from the single domain antibody database, sd‐Ab DB, http://www.sdab-db.ca/. For each structure, a large number of decoys are generated using the Fast Fourier Transform algorithm of the software ZDOCK. The decoys were ranked according to their target protein‐nanobody interaction energies, calculated by using the Dreiding Force Field, with rank 1 having the lowest interaction energy. Out of 36 protein data bank (PDB) structures, 25 true structures were predicted as rank 1. Eleven of the remaining structures required Ångstrom size rigid body translations of the nanobody relative to the protein to match the given PDB structure. After the translation, the Dreiding interaction (DI) energies of all complexes decreased and became rank 1. In one case, rigid body rotations as well as translations of the nanobody were required for matching the crystal structure. We used a Monte Carlo algorithm that randomly translates and rotates the nanobody of a decoy and calculates the DI energy. Results show that rigid body translations and the DI energy are sufficient for determining the correct binding location and pose of ZDOCK created decoys. A survey of the sd‐Ab DB showed that each nanobody makes at least one salt bridge with its partner protein, indicating that salt bridge formation is an essential strategy in nanobody‐protein recognition. Based on the analysis of the 36 crystal structures and evidence from existing literature, we propose a set of principles that could be used in the design of nanobodies.
Real‐time vibration monitoring and analysis of agricultural tractor drivers using an IoT‐based system
Authors: Singh Amandeep , Nawayseh Naser , Samuel Siby , Dhabi Yash Kumar , Singh Harwinder 
Published: May 2023

AbstractAgricultural tractor drivers experience a high amplitude of vibration, especially during soil tillage operations. In the past, most research studied vibration exposure with more focus on the vertical (z) axis than on the fore‐and‐aft (x) and lateral (y) axes. This study examines how rotary soil tillage affects the vibration acceleration and frequency, and the power spectral densities (PSDs) at the seat pan and head along three translational axes in a real‐field multiaxis vibration context. Moreover, this study aimed to identify the characteristics of the seat‐to‐head transmissibility (STHT) response to identifying the most salient resonant frequencies along the x‐, y‐, and z‐axes. Nine (9) male tractor drivers operated the tractor with a mounted rotary tiller throughout the soil tillage process. In the event of a COVID‐19 pandemic, and to respect social distancing, this study developed an Internet of Things (IoT) module with the potential to integrate with existing data loggers for online data transmission and to make the experimentation process more effective by removing potential sources of experimenter errors. The raw acceleration data retrieved at the seat pan and the head were utilized to obtain daily exposure (A(8)), PSDs, and STHT along the x‐, y‐, and z‐axes. The vibration energy was found to be dominant along the z‐axis than the x‐ and y‐axes. A(8) response among tractor drivers exceeds the exposure action value explicitly stated by Directive 2002/44/EU. PSDs along the x‐, y‐, and z‐axes depicted the low‐frequency vibration induced by rotary soil tillage operation. The STHT response exhibited a higher degree of transmissibility along the y‐ and z‐axes when compared with that along the x‐axis. The frequency range of 4–7 Hz may plausibly be associated with cognitive impairment in tractor drivers during rotary soil tillage.
Scalable Bacterial Cellulose‐Based Radiative Cooling Materials with Switchable Transparency for Thermal Management and Enhanced Solar Energy Harvesting
Authors: Shi Shukuan , Lv Pengfei , Valenzuela Cristian , Li Binxuan , Liu Yuan , Wang Ling , Feng Wei 
Published: May 2023

AbstractRadiative cooling materials that can dynamically control solar transmittance and emit thermal radiation into cold outer space are critical for smart thermal management and sustainable energy‐efficient buildings. This work reports the judicious design and scalable fabrication of biosynthetic bacterial cellulose (BC)‐based radiative cooling (Bio‐RC) materials with switchable solar transmittance, which are developed by entangling silica microspheres with continuously secreted cellulose nanofibers during in situ cultivation. Theresulting film shows a high solar reflection (95.3%) that can be facilely switched between an opaque state and a transparent state upon wetting. Interestingly, the Bio‐RC film exhibits a high mid‐infrared emissivity (93.4%) and an average sub‐ambient temperature drop of ≈3.7 °C at noon. When integrating with a commercially available semi‐transparent solar cell, the switchable solar transmittance of Bio‐RC film enables an enhancement of solar power conversion efficiency (opaque state: 0.92%, transparent state: 0.57%, bare solar cell: 0.33%). As a proof‐of‐concept illustration, an energy‐efficient model house with its roof built with Bio‐RC‐integrated semi‐transparent solar cell is demonstrated. This research can shine new light on the design and emerging applications of advanced radiative cooling materials.
Electronic Modulation Induced by Ni‐VN Heterojunction Reinforces Electrolytic Hydrogen Evolution Coupled with Biomass Upgrade
Authors: Jia Wanqi , Liu Bowen , Gong Rui , Bian Xinxin , Du Shichao , Ma Siyu , Song Zichen , Ren Zhiyu , Chen Zhimin 
Published: May 2023

AbstractThe renewable electricity‐driven hydrogen evolution reaction (HER) coupled with biomass oxidation is a powerful avenue to maximize the energy efficiency and economic feedback, but challenging. Herein, porous Ni‐VN heterojunction nanosheets on nickel foam (Ni‐VN/NF) are constructed as a robust electrocatalyst to simultaneously catalyze HER and 5‐hydroxymethylfurfural electrooxidation reaction (HMF EOR). Benefiting from the surface reconstruction of Ni‐VN heterojunction during the oxidation process, the derived NiOOH‐VN/NF energetically catalyzes HMF into 2,5‐furandicarboxylic acid (FDCA), yielding the high HMF conversion (>99%), FDCA yield (99%), and Faradaic efficiency (>98%) at the lower oxidation potential along with the superior cycling stability. Ni‐VN/NF is also surperactive for HER, exhibiting an onset potential of ≈0 mV and Tafel slope of 45 mV dec−1. The integrated Ni‐VN/NF||Ni‐VN/NF configuration delivers a compelling cell voltage of 1.426 V at 10 mA cm−2 for the H2O‐HMF paired electrolysis, about 100 mV lower than that for water splitting. Theoretically, for Ni‐VN/NF, the superiority in HMF EOR and HER is mainly dominated by the local electronic distribution at the heterogenous interface, which accelerates the charge transfer and optimize the adsorption of reactants/intermediates by modulating the d‐band center, therefore being an advisable thermodynamic and kinetic process.
Liquid Template Assisted Activation for “Egg Puff”‐Like Hard Carbon toward High Sodium Storage Performance
Authors: Guo Mingyi , Zhang Hao , Huang Zheng , Li Wenbin , Zhang Dingyue , Gao Caiqing , Gao Fan , He Ping , Wang Jiagui , Chen Weihua , Chen Xianchun , Terrones Mauricio , Wang Yanqing 
Published: May 2023

AbstractThe slow solid diffusion dynamics of sodium ions and the side‐reaction of sodium metal plating at low potential in the hard carbon anode of sodium ion batteries (SIBs) pose significant challenges to the safety manipulation of high‐rate batteries. Herein, a simple yet powerful fabricating method is reported on for “egg puff”‐like hard carbon with few N doping using rosin as a precursor via liquid salt template‐assisted and potassium hydroxide dual activation. The as‐synthesized hard carbon delivers promising electrochemical properties in the ether‐based electrolyte especially at high rates, based on the absorption mechanism of fast charge transfer. The optimized hard carbon exhibits a high specific capacity of 367 mAh g−1 at 0.05 A g−1 and 92.9% initial coulombic efficiency (ICE), 183 mAh g−1 at 10 A g−1, and ultra‐long cycle stability of reversible discharge capacity of 151 mAh g−1 after 12,000 cycles at 5 A g−1 with the average coulombic efficiency of ≈99% and the decay of 0.0026% per cycle. These studies will undoubtedly provide an effective and practical strategy for advanced hard carbon anode of SIBs based on adsorption mechanism.
Revealing Size‐Dependency of Ionic Liquid to Assist Perovskite Film Formation Mechanism for Efficient and Durable Perovskite Solar Cells
Authors: Wang Fei , Zhou Kang , Liang Xiao , Zhou Xianfang , Duan Dawei , Ge Chuangye , Zhang Xintao , Shi Yumeng , Lin Haoran , Zhu Quanyao , Li Liang , Hu Hanlin , Zhang Hongyu 
Published: May 2023

AbstractIonic liquids (ILs) are extensively utilized for the manipulation of crystallization kinetics of perovskite, morphology optimization, and defect passivation for the fabrication of highly efficient and stable devices. However, comparing ILs with different chemical structures and selecting the appropriate ILs from the many types available to enhance perovskite device performance remains a challenge. In this study, a range of ILs containing different sizes of anions are introduced as additives for assisting in film formation in perovskite photovoltaics. Specifically, ILs with various sizes significantly affects the strength of chemical interaction between ILs and perovskite composition, inducing varying degrees of conversion of lead iodide to perovskite as well as the formation of perovskite films with markedly disparate grain sizes and morphology. Theoretical calculations in conjunction with experimental measurements revealed that small‐sized anion can more effectively reduce defect density by filling halide vacancies within perovskite bulk materials, resulting in suppression of charge‐carrier recombination, an extended photoluminescence lifetime, and significantly improved device performance. Boosted by ILs with appropriate size, the champion power conversion efficiency of 24.09% for the ILs‐treated device is obtained, and the unencapsulated devices retain 89.3% of its original efficiency under ambient conditions for 2000 h.
Epidemiology of mammary tumours in bitches under veterinary care in the UK in 2016
Authors: Varney Danielle , O'Neill Dan , O'Neill Maeve , Church David , Stell Anneliese , Beck Sam , Smalley Matthew J. , Brodbelt David 
Published: May 2023

AbstractBackgroundThere is limited information on the epidemiology of canine mammary tumours. This study aimed to estimate the incidence and risk factors for mammary tumours in UK bitches.MethodsA nested case–control study was conducted within VetCompass to estimate the frequency and risk factors for clinically diagnosed mammary tumours during 2016 (VetCompass study). A second case–control study explored further breed associations for cases confirmed histopathologically compared to the VetCompass controls (laboratory study). Multivariable logistic regression was used to evaluate associations between risk factors and mammary tumours.ResultsThe incidence of mammary tumours was 1340.7/100,000 per year (95% confidence interval: 1198.1–1483.3). A total of 222 clinical cases (VetCompass study) and 915 laboratory cases (laboratory study) were compared to 1515 VetCompass controls in the two analyses. In the VetCompass study, Springer and Cocker Spaniels, Boxers, Staffordshire Bull Terriers and Lhasa Apsos had increased odds of developing mammary tumours. Neutering was associated with reduced odds, while odds increased with increasing age and a history of pseudopregnancy. In the laboratory study, increasing age was associated with greater odds of mammary tumours, and the breeds most at risk were similar to those identified in the VetCompass study.LimitationsThe timing of neutering was not consistently available. Comparing laboratory cases to VetCompass controls provided only exploratory evidence for the breed associations identified.ConclusionsThe study provides an update on the frequency of canine mammary tumours.
Delineating soil moisture dynamics within an evapotranspiration surface barrier using spatial‐temporal analysis
Authors: Zhang Zhuanfang Fred , Mehta Sunil , Bergeron Marcel P. 
Published: May 2023

AbstractEvapotranspiration (ET) surface barriers store infiltrated precipitation during the recharge period and release the stored water to the atmosphere via ET. The primary purpose of a surface barrier is to reduce or eliminate drainage to the underlying waste zone. The objective of this study is to analyze the spatial and temporal dynamics of soil moisture within an ET surface barrier based on observed and simulated data. This study characterizes the water movement processes using contour plots of soil moisture content and flux rate in the depth‐time domain. Zero‐flux planes (ZFPs) divide the depth‐time domain into stored water, ET, and drainage zones. Some flow dynamics (e.g., flow rate and direction) that were not observed in the field were elaborated with simulation results to identify the depth of the recharge front of infiltrated water, the release front of stored water, and the bottom of the ET zone. The ET‐drainage divide marks the bottom of the ET zone and the top of the drainage zone. The results showed that the temporal analysis of soil moisture storage could indicate the degree of usage of the storage capacity of a surface barrier. The spatial‐temporal analyses of soil moisture content and flux rate can characterize the durations of the recharge/release processes and the depth of the stored water. Quantification of these processes and related zones provides beneficial understanding of the state and dynamics of soil moisture for a range of weather and vegetation conditions and is useful in optimizing the design of an ET surface barrier.
Dynamic Multi-View Fusion Mechanism for Chinese Relation Extraction
Authors: Yang Jing , Ji Bin , Li Shasha , Ma Jun , Peng Long , Yu Jie 
Published: May 2023

AbstractRecently, many studies incorporate external knowledge into character-level feature based models to improve the performance of Chinese relation extraction. However, these methods tend to ignore the internal information of the Chinese character and cannot filter out the noisy information of external knowledge. To address these issues, we propose a mixture-of-view-experts framework (MoVE) to dynamically learn multi-view features for Chinese relation extraction. With both the internal and external knowledge of Chinese characters, our framework can better capture the semantic information of Chinese characters. To demonstrate the effectiveness of the proposed framework, we conduct extensive experiments on three real-world datasets in distinct domains. Experimental results show consistent and significant superiority and robustness of our proposed framework. Our code and dataset will be released at: https://gitee.com/tmg-nudt/multi-view-of-expert-for-chinese-relation-extraction
Collision integrals for cosmological phase transitions
Authors: De Curtis Stefania , Delle Rose Luigi , Guiggiani Andrea , Muyor Ángel Gil , Panico Giuliano 
Published: May 2023

Abstract
The dynamics of the true-vacuum bubbles nucleated during a first-order phase transition is affected by the distribution functions of the particle species in the plasma, driven out-of-equilibrium by the travelling domain wall. An accurate modelling of this phenomenon is relevant for a quantitative description of phase transitions in the early universe and for the determination of the corresponding cosmic relics, such as, among the others, the stochastic background of gravitational waves. We address this problem by developing a new spectral method devised for a fast and reliable computation of the collision integral in the Boltzmann equations. In a scalar singlet extension of the Standard Model chosen as a benchmark scenario, we test our algorithm, determining the bubble speed and profile, and we assess the impact of the out-of-equilibrium dynamics.
Endovascular Thrombectomy for Acute Stroke with a Large Ischemic Core: A Systematic Review and Meta-Analysis of Randomized Controlled Trials
Authors: Abuelazm Mohamed , Ahmad Unaiza , Abu Suilik Husam , Seri Amith , Mahmoud Abdelrahman , Abdelazeem Basel 
Published: May 2023

Abstract
Background
Endovascular thrombectomy (ET) efficacy and safety in stroke with a large ischemic core is still inconclusive as this population has been underrepresented in ET randomized controlled trials (RCTs).

Methods
We conducted a systematic review and meta-analysis synthesizing RCTs, which were retrieved by systematically searching: PubMed, Web of Science, SCOPUS, and Cochrane through February 18th, 2023. Our primary outcome was neurological disability measured by the modified Rankin scale (mRS). Dichotomous outcomes were pooled using risk ratio (RR) along with confidence interval (CI) using Revman V. 5.4 software.

Results
Three RCTs with a total of 1010 patients were included in our analysis. ET significantly increased the rates of functional independence (mRS ≤ 2) (RR: 2.54 with 95% CI [1.85, 3.48]), independent ambulation (mRS ≤ 3) (RR: 1.78 with 95% CI [1.28, 2.48]), and early neurological improvement (RR: 2.46 with 95% CI [1.60, 3.79]). However, there was no difference between endovascular thrombectomy and medical care in excellent neurological recovery (mRS ≤ 1) (RR: 1.35 with 95% CI [0.88, 2.08]). Also, ET significantly reduced the rate of poor neurological recovery (mRS 4–6) (RR: 0.79 with 95% CI [0.72, 0.86]). However, endovascular thrombectomy was associated with more incidence of any intracranial hemorrhage (RR: 2.40 with 95% CI [1.90, 3.01] [0.72, 0.86]).

Conclusion
ET combined with medical care was associated with better functional outcomes compared with medical care alone. However, ET was associated with a higher rate of intracranial hemorrhage. This can support extending ET indication in the management of stroke with a large ischemic core.
The countdown to type 1 diabetes: when, how and why does the clock start?
Authors: Ziegler Anette-Gabriele 
Published: May 2023

Abstract‘The clock to type 1 diabetes has started when islet antibodies are first detected’, commented George Eisenbarth with regard to the pathogenesis of type 1 diabetes. This review focuses on ‘starting the clock’, i.e. the initiation of pre-symptomatic islet autoimmunity/the first appearance of islet autoantibodies. In particular, this review addresses why susceptibility to developing islet autoimmunity is greatest in the first 2 years of life and why beta cells are a frequent target of the immune system during this fertile period. A concept for the development of beta cell autoimmunity in childhood is discussed and three factors are highlighted that contribute to this early predisposition: (1) high beta cell activity and potential vulnerability to stress; (2) high rates of and first exposures to infection; and (3) a heightened immune response, with a propensity for T helper type 1 (Th1) immunity. Arguments are presented that beta cell injury, accompanied by activation of an inflammatory immune response, precedes the initiation of autoimmunity. Finally, the implications for strategies aimed at primary prevention for a world without type 1 diabetes are discussed.
Graphical Abstract
Persistence of commuting habits: context effects in Germany
Authors: Jost Ramona 
Published: May 2023

AbstractIn this study, I investigate the commuting behavior of workers in Germany. Using comprehensive geo-referenced administrative employee and firm data, I can calculate the exact commuting time and the distance between workers’ residence and workplace locations. Based on a behavioral economic approach (Simonson and Tveresky in J Mark Res 29:281–295, 1992), I show that individual commuting decisions are influenced by wages and individual heterogeneity as well as depending on the context individuals observed in the past. In particular, my results show that previously observed commutes have an impact on subsequent commuting behavior: workers choose longer commuting times in the region they recently moved to when the average commute in the region they left was longer. The results indicate that while selectivity and sorting do not influence the effect of the context, the inclusion of individual fixed effects is crucial.
Efficient GPU Cloud architectures for outsourcing high-performance processing to the Cloud
Authors: Sánchez-Ribes Víctor , Maciá-Lillo Antonio , Mora Higinio , Jimeno-Morenilla Antonio 
Published: May 2023

AbstractThe world is becoming increasingly dependant in computing intensive applications. The appearance of new paradigms, such as Internet of Things (IoT), and advances in technologies such as Computer Vision (CV) and Artificial Intelligence (AI) are creating a demand for high-performance applications. In this regard, Graphics Processing Units (GPUs) have the ability to provide better performance by allowing a high degree of data parallelism. These devices are also beneficial in specialized fields of manufacturing industry such as CAD/CAM. For all these applications, there is a recent tendency to offload these computations to the Cloud, using a computing offloading Cloud architecture. However, the use of GPUs in the Cloud presents some inefficiencies, where GPU virtualization is still not fully resolved, as our research on what main Cloud providers currently offer in terms of GPU Cloud instances shows. To address these problems, this paper first makes a review of current GPU technologies and programming techniques that increase concurrency, to then propose a Cloud computing outsourcing architecture to make more efficient use of these devices in the Cloud.