bluuebunny/crossref_metadata_2025_split huggingface dataset:
Detection and genomic characterisation of foot-and-mouth disease virus serotypes circulating in Cameroon using environmental sampling
Authors: Colenutt Claire , Shaw Andrew , Esemu Seraphine Nkie , Kfusi Achah Jerome , Willington Ojong Bessong , Brown Emma , Wadsworth Jemma , Knowles Nick J. , King Donald P. , Ndip Lucy Mande , Chevanne Etienne , Rosso Fabrizio , Sumption Keith , Gubbins Simon 
Published: January 2025

Abstract
Foot-and-mouth disease virus (FMDV) is a highly contagious, economically important disease of livestock and wildlife species. Active monitoring and understanding the epidemiology of FMDV underpin the foundations of control programmes. In many endemic areas, however, veterinary resources are limited, resulting in a requirement for simple sampling techniques to increase and supplement surveillance efforts. In this study, environmental sampling was used for the first time at livestock markets and abattoirs across Cameroon to assess the opportunities for broad scale, non-invasive disease surveillance at such sites. Environmental samples (n = 1994) were collected from six locations across Cameroon between May and July 2019. Concurrent with environmental sampling, a questionnaire was used to gather descriptive information on the use and practices of market and abattoir sites. Samples were screened for the presence of FMDV RNA using a pan-serotype FMDV specific real-time RT-PCR assay. Positive samples were characterised at the genomic level using next generation sequencing in combination with a novel probe-based enrichment strategy. A total of 173/1994 (8.68%) environmental samples were found to be positive for FMDV RNA. Genome length sequences were obtained from environmental samples, with phylogenetically relevant capsid sequences obtained from 14 samples, with representatives of serotypes O (n = 6), A (n = 7) and SAT 2 (n = 3). The questionnaire results revealed that animals in Cameroon can be transported long distances to markets and abattoirs, with varying levels of control and biosecurity practices in place. The approaches used in this study have highlighted that environmental sampling is an effective and non-invasive approach to assessing FMDV presence. Furthermore, the study has demonstrated that livestock markets, abattoirs and trucks could be targeted for the introduction of biosecurity interventions as well as providing opportunities for carrying out disease surveillance. Information resulting from such surveillance could provide valuable knowledge of circulating viruses within a region of interest, aiding strategic approaches for surveillance and control of FMDV.
Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis
Authors: Sharma Ganesh , Kumar Neeraj , Sharma Chandra Shekhar , Alqahtani Taha , Tiruneh Yewulsew Kebede , Sultana Sharifa , Rolim Silva Gabriel Vinícius , de Lima Menezes Gabriela , Zaki Magdi E. A. , Nobre Oliveira Jonas Ivan 
Published: January 2025

Abstract
The COVID-19 pandemic caused by SARS-CoV-2 continues to pose a major challenge to global health. Targeting the main protease of the virus (Mpro), which is essential for viral replication and transcription, offers a promising approach for therapeutic intervention. In this study, advanced computational techniques such as molecular docking and molecular dynamics simulations were used to screen a series of antiviral compounds for their potential inhibitory effect on the SARS-CoV-2 Mpro. A comprehensive analysis of compounds from the ChemDiv and PubChem databases was performed. The physicochemical properties, pharmacokinetics, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) profiles were evaluated to determine drug similarity and safety. Compound 4896 − 4038 proved to be the most promising candidate. It exhibited a favorable balance between molecular weight (491.06) and lipophilicity (logP 3.957), high intestinal absorption (92.119%), and broad tissue distribution (VDss of 0.529), indicating good oral bioavailability and therapeutic potential. Molecular docking studies showed that 4896 − 4038 has a strong binding affinity to the active site of Mpro and forms key interactions, such as hydrogen bonds, carbon-hydrogen bonds, pi-sulfur, and multiple van der Waals and pi-pi stacked bonds. The binding energy was comparable to that of the reference drug X77, indicating potential efficacy. Molecular dynamics simulations over 300 ns confirmed the stability of the Mpro/4896 − 4038 complex of protein-ligand. Free energy landscape mapping and MM/PBSA calculations further substantiated the favorable binding and stability of the complex. Importantly, 4896 − 4038 exhibited a comparatively favorable safety profile. In summary, compound 4896 − 4038 shows significant potential as a potent SARS-CoV-2 Mpro inhibitor, combining potent inhibitory activity with favorable pharmacokinetic and safety profiles. These results support the further development of 4896 − 4038 as a promising therapeutic agent in the fight against COVID-19 that warrants experimental validation and clinical investigation.
Autograft dilation after Ross procedure in children and young adults is mitigated by autograft reinforcement: A retrospective MRI study
Authors: Seiler Raphael , Stenzel Robin , Weixler Viktoria , Muiznieks Milena , Gürtner Marina , Berger Felix , Kühne Titus , Cho Mi-Young , Photiadis Joachim , Kelm Marcus , Murin Peter 
Published: January 2025

Abstract
Limited magnetic resonance imaging (MRI) data on autograft dilatation following the Ross procedure in congenital cohorts presents challenges in understanding its evolution and impact on clinical outcomes. This study, spanning from February 2003 to December 2022, included patients under 40 years at the time of the Ross procedure, with MRI follow-ups assessing dimensions at key aortic sites. Among 307 patients, 132 MRIs were analyzed from 76 individuals, revealing that autograft z-scores increase primarily with time post-procedure (Coef. 0.13; 95% CI:0.051–0.216; P = 0.002). Additionally, older patients at the time of surgery showed larger ascending aortic dimensions (Coef. 0.13; 95% CI:0.099–0.165; P = 0.001). Notably, autograft dilation at the sinus of Valsalva significantly predicted higher reintervention risks (HR 1.57; 95% CI:1.21–2.04; P = 0.001). Surgical reinforcement techniques of the autograft, via subcoronary implantation or external support, prevented such dilation (P < 0.001) and mitigated aortic regurgitation. In conclusion, our model predicted autograft dilation over time in patients after Ross procedure, aiding clinicians in making data-driven decisions regarding the optimal timing of the procedure and the selection of the most effective surgical strategy.
Mechanisms of change in an online acceptance and commitment therapy intervention for insomnia
Authors: Hämäläinen Tetta , Lappalainen Päivi , Langrial Sitwat Usman , Lappalainen Raimo , Kiuru Noona 
Published: January 2025

Abstract
Insomnia, i.e., difficulty falling asleep or staying asleep, is a common condition that is connected to many psychological and physical problems. Online-based Acceptance and Commitment Therapy (ACT) has recently been introduced as an option for treating insomnia. However, our understanding is yet limited on what happens during an online ACT intervention or what underlying mechanisms are critical for outcomes. This study addressed this gap by investigating mediators of a brief self-guided online ACT intervention for adults suffering from subclinical and clinical insomnia. A total of 86 adults were randomized to an intervention group (n = 43) or a waitlist control group (n = 43). Mediator models were used to investigate the effects of online ACT on subjective sleep complaints through changes in daytime sleepiness, dysfunctional beliefs, psychological symptoms, mindfulness, and thought suppression. Two models showed significant indirect effects: The online ACT intervention decreased participants’ thought suppression and depressive symptoms, which then decreased subjective sleep complaints. Other models did not yield significant mediating effects. Acceptance and mindfulness-based approaches may serve as viable options for other existing insomnia treatments. Future studies are encouraged to be conducted, especially concerning flexibility and inflexibility processes as possible mechanisms of change in online ACT for insomnia.
Towards greener and more sustainable pre-clinical oncology research
Authors: Campion Cian , Robertson Linda , Stansfield Ian , Speirs Valerie 
Published: January 2025

Abstract
Single-use plastics (SUPs) are used widely in cancer research laboratories. They are cheap, durable, and lightweight, and until now have been considered disposable items. This, however, contributes significantly to unsustainable waste production. SUP waste is typically diverted to landfill or incineration, which contributes to greenhouse gas emissions, taking many years to degrade. Lack of robust SUP waste disposal streams, particularly in cancer research labs has long term effects on the environment. Having identified that a single laboratory researcher in our group generates at least 15 kg SUP tissue culture waste alone each year, we explore some of the issues associated with SUPs in pre-clinical oncology research, discussing potential reuse routes, alternative materials for labware and developing circular approaches to plastic consumption to address the green agenda. We also propose recommendations for improving sustainability in cancer research labs.
Observation of non-ohmic component of spontaneous conductivity fluctuations in YBa2Cu3O7–x thin films
Authors: Brodyanskii A. P. , Dmitrenko I. M. , Garbuz A. S. , Efremenko V. G. , Klimovskii Yu. A. , Fomin A. V. , Shustakova G. V. , Erenburg A. I. 
Published: January 2025

Resistive and noise properties of thin single-crystal YBa2Cu3O7–x films with the c axis being parallel to the substrate plane have been studied. In the normal state as well as in the region of the superconducting transition we observed variations of the resistance fluctuation spectral density with current, which is direct evidence of structure elements with nonlinear current-voltage relationships present in high-Tc materials. On the basis of a comparison of data for c‖ and c⊥ films, certain inferences are made about the microscopic origin of the structure elements, responsible for the current nonlinearities in the noise properties of HTSC.
This article was printed in the September 1994 issue of Low Temperature Physics. It is now reprinted with all the necessary changes and corrections.
Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning
Authors: Krug Simon León , Khan Danish , von Lilienfeld O. Anatole 
Published: January 2025

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in distance, we combine AHA with this ansatz for the electronic binding potential, E(d)=(Eu−Es)Ec−EsEu−Esd/d0+Es, where Eu, Ec, Es correspond to the energies of the united atom, calibration at d0, and the sum of infinitely separated atoms, respectively. Our model covers the two-dimensional electronic potential energy surface spanned by distances of 0.7–2.5 Å and differences in nuclear charge from which only one single point (with elements of nuclear charge Z1, Z2, and distance d0) is drawn to calibrate Ec. Using reference data from pbe0/cc-pVDZ, we present numerical evidence for the electronic ground-state of all neutral diatomics with 8, 10, 12, and 14 electrons. We assess the validity of our model by comparison to legacy interatomic potentials (harmonic oscillator, Lennard-Jones, and Morse) within the most relevant range of binding (0.7–2.5 Å) and find comparable accuracy if restricted to single diatomics and significantly better predictive power when extrapolating to the entire iso-electronic series. We also investigated Δ-learning of the electronic absolute energy using our model as a baseline. This baseline model results in a systematic improvement, effectively reducing training data needed for reaching chemical accuracy by up to an order of magnitude from ∼1000 to ∼100. By contrast, using AHA+Morse as a baseline hardly leads to any improvement and sometimes even deteriorates the predictive power. Inferring the energy of unseen CO converges to a prediction error of ∼0.1 Ha in direct learning and ∼0.04 Ha with our baseline.
Design of resonant cavity-enhanced InAs/GaSb superlattice LWIR photodetector
Authors: Gong Ruixin , Zhu Lianqing , Lu Lidan , Feng Qingsong , Chen Yang , Liu Bingfeng , Chen Yuhao , Zhang Yuanbo , Zhang Shiya , Liu Zhiying 
Published: January 2025

Type-II superlattices have recently emerged as a focal point in long-wavelength infrared (LWIR) detection, showcasing remarkable potential across various applications. In this work, we have conducted a theoretical investigation into the band structure and optical properties of 14/7 monolayers (ML) InAs/GaSb superlattices (SLs), employing density functional theory. Our findings indicate that the energy gap of these SLs is determined to be 0.111 eV through energy band structure analysis using the Heyd–Scuseria–Ernzerhof method. Moreover, we have designed a resonant cavity-enhanced “Φ” structure for the 14/7 ML InAs/GaSb SLs infrared detector. This innovative design markedly enhances absorption efficiency, increasing it from 16.48% to an impressive 76.35% at the 11.2 μm wavelength. Further analysis includes a detailed examination of the electric field distribution within this structure and a comprehensive examination of the enhanced plasmonic resonator’s perfect absorption phenomenon. The results from these analyses underscore the exceptional absorption capabilities of our resonant cavity-enhanced infrared detector, indicating its potential for significant applications in LWIR SLs focal plane.
Hydroxysilylene (HSi–OH) in the gas phase
Authors: Herman Tyler J. , Sunahori Fumie X. , Smith Tony C. , Clouthier Dennis J. 
Published: January 2025

The hydroxysilylene (HSiOH) molecule has been spectroscopically identified in the gas phase for the first time. This highly reactive species was produced in a twin electric discharge jet using separate precursor streams of 16O2/18O2 and Si2H6/Si2D6, both diluted in high pressure argon. The strongest and most stable laser induced fluorescence (LIF) signals were obtained by applying an electric discharge to each of the precursor streams and then merging the discharge products just prior to expansion into vacuum. Bands of the Ã1A–X~1A′ electronic transition of HSiOH were found in the 455–420 nm region, and single vibronic level emission spectra showed only transitions attributable to the trans-hydroxysilylene ground state isomer. High resolution, rotationally resolved spectra were obtained for the 0-0 bands of HSi16OH and HSi18OH. The rotational constants were used to obtain ground and excited state molecular structures of HSiOH, with some necessary constraints. The derived ground state structure is trans-HSiOH, with geometric parameters similar to theoretical predictions from the literature. In the excited state, a skew-HSiOH structure was obtained with a dihedral angle of 102°. Our own CASSCF/aug-cc-pVTZ calculations predict a similar excited state skew geometry. The lack of odd quantum number changes in the torsional mode in emission and our difficulties in obtaining DSiOD spectra, despite considerable effort, all suggest that further experimental and theoretical efforts will be necessary to thoroughly understand the electronic spectrum of hydroxysilylene.
Explosive information spreading on higher-order networks: the effect of social reinforcement
Authors: Zhou Yu , Liu Yingpeng , Yuan Liang , Zhuo Youhao , Xu Kesheng , Wu Jiao , Zheng Muhua 
Published: January 2025

Abstract
Information spreading has been investigated for many years, but the mechanism of why the information explosively catches on overnight is still under debate. This explosive spreading phenomenon was usually considered driven separately by social reinforcement or higher-order interactions. However, due to the limitations of empirical data and theoretical analysis, how the higher-order network structure affects the explosive information spreading under the role of social reinforcement has not been fully explored. In this work, we propose an information-spreading model by considering the social reinforcement on real and synthetic higher-order networks, describable as hypergraphs. Depending on the average group size (hyperedge cardinality) and node membership (hyperdegree), we observe two different spreading behaviors: (i) The spreading progress is not sensitive to social reinforcement, resulting in the information localized in a small part of nodes; (ii) a strong social reinforcement will promote the large-scale spread of information and induce an explosive transition. Moreover, a large average group size and membership would be to the benefit of the appearance of the explosive transition. Further, we display that the heterogeneity of the node membership and group size distributions benefit the information spreading. Finally, we extend the group-based approximate master equations to verify the simulation results. Our findings may help us to comprehend the rapidly information-spreading phenomenon in modern society.
A program for modeling the RF wave propagation of ICRF antennas utilizing the finite element method
Authors: Zhang Lei-Yu , Li Yi-Xuan , Han Ming-Yue , Zhang Quan-Zhi 
Published: January 2025

Abstract
Controlled nuclear fusion represents a significant solution for future clean energy, with Ion Cyclotron Range of Frequency (ICRF) heating emerging as one of the most promising technologies for heating the fusion plasma. This study primarily presents a self-developed 2D Ion Cyclotron Resonance Antenna Electromagnetic Field Solver (ICRAEMS) code implemented on the MATLAB platform, which solves the electric field wave equation by using the finite element method, establishing Perfectly Matched Layer (PML) boundary conditions, and post-processing electromagnetic field data. This code can be utilized to facilitate the design and optimization processes of antennas for ICRF heating technology. Furthermore, this study examines the electric field distribution and power spectrum associated with various antenna phases to investigate how different antenna configurations affect electromagnetic field propagation and coupling characteristics.
Multiscale structural complexity analysis of neuronal activity in the suprachiasmatic nucleus: insights from tetrodotoxin-induced disruptions
Authors: Wang Ping , Gu Changgui , Yang Huijie 
Published: January 2025

Abstract
The suprachiasmatic nucleus in the hypothalamus is the master circadian clock in mammals, coordinating physiological processes with the 24-hour day-night cycle. Comprising various cell types, the SCN integrates environmental signals to maintain complex and robust circadian rhythms. Understanding the complexity and synchrony within SCN neurons is essential for effective circadian clock function. Synchrony involves coordinated neuronal firing for robust rhythms, while complexity reflects diverse activity patterns and interactions, indicating adaptability. Interestingly, the SCN retains circadian rhythms in vitro, demonstrating intrinsic rhythmicity. This study introduces the multiscale structural complexity method to analyze changes in SCN neuronal activity and complexity at macro and micro levels, based on Bagrov et al.’s approach. By examining structural complexity and local complexities across scales, we aim to understand how tetrodotoxin, a neurotoxin that inhibits action potentials, affects SCN neurons. Our method captures critical scales in neuronal interactions that traditional methods may overlook. Validation with the Goodwin model confirms the reliability of our observations. By integrating experimental data with theoretical models, this study provides new insights into the effects of TTX on neuronal complexities, contributing to the understanding of circadian rhythms.
University of percolation at dynamic pseudocritical point
Authors: Shi Qiyuan , Wei Shuo , Deng Youjin , Li Ming 
Published: January 2025

Abstract
Universality, encompassing critical exponents, scaling functions, and dimensionless quantities, is fundamental to phase transition theory. In finite systems, universal behaviors are also expected to emerge at the pseudocritical point. Focusing on two-dimensional percolation, we show that the size distribution of the largest cluster asymptotically approaches to a Gumbel form in the subcritical phase, a Gaussian form in the supercritical phase, and transitions within the critical finite-size scaling window. Numerical results indicate that, at consistently defined pseudocritical points, this distribution exhibits a universal form across various lattices and percolation models (bond or site), within error bars, yet differs from the distribution at the critical point. The critical polynomial, universally zero for two-dimensional percolation at the critical point, becomes nonzero at pseudocritical points. Nevertheless, numerical evidence suggests that the critical polynomial, along with other dimensionless quantities such as wrapping probabilities and Binder cumulants, assumes fixed values at the pseudocritical point that are independent of the percolation type (bond or site) but vary with lattice structures. These findings imply that while strict universality breaks down at the pseudocritical point, certain extreme-value statistics and dimensionless quantities exhibit quasi-universality, revealing a subtle connection between scaling behaviors at critical and pseudocritical points.
H-theorem at negative temperature: the random exchange model with bounds
Authors: Lucente Dario , Baldovin Marco , Puglisi Andrea , Vulpiani Angelo 
Published: January 2025

Abstract
Random exchange kinetic models are widely employed to describe the conservative dynamics of large interacting systems. Due to their simplicity and generality, they are quite popular in several fields, from statistical mechanics to biophysics and economics. Here, we study a version where bounds on the individual shares of a globally conserved quantity are introduced. We analytically show that this dynamic allows stationary states with population inversion, described by Boltzmann statistics at negative absolute temperature, if the conserved quantity has the physical meaning of an energy. The proposed model therefore provides a privileged system for the study of thermalization towards a negative temperature state. First, the genuine equilibrium nature of the stationary state is verified by checking the detailed balance condition. Then, an H-theorem is proven, ensuring that such equilibrium condition is reached by a monotonic increase in the Boltzmann entropy. We also provide analytical and numerical evidence that a large intruder in contact with the system thermalizes, suggesting a practical way to design a thermal bath at negative temperature.
FPGA implementation of the HL-LHC CMS Drift Tubes Level-1 Trigger algorithm
Authors: Navarro-Tobar A. , León Holgado J. 
Published: January 2025

Abstract
The High-Luminosity Large Hadron Collider (HL-LHC) has motivated a generalized upgrade in electronic systems across all experiments. In the new electronics architecture for the CMS (Compact Muon Solenoid) Drift Tubes detector, the trigger generation moves from on-detector ASICs to the back-end, to be carried out by top-range FPGAs. The new algorithm aims to deliver full-resolution, offline-grade performance in the reconstruction of muon segments. To achieve this objective, meeting the latency and data rate requirements, a high-speed, highly-pipelined FPGA design with several optimizations has been developed. This work describes the architecture and performance of this algorithm, as well as the challenges encountered during implementation and the solutions adopted.