bluuebunny/crossref_metadata_2025_split huggingface dataset:
Free energy along drug-protein binding pathways interactively sampled in virtual reality
Authors: Deeks Helen M. , Zinovjev Kirill , Barnoud Jonathan , Mulholland Adrian J. , van der Kamp Marc W. , Glowacki David R. 
Published: October 2023

AbstractWe describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological processes at the molecular level. We refer to this combined approach as iMD-VR-FE. Stage one involves using a state-of-the-art ‘human-in-the-loop’ iMD-VR framework to generate a diverse range of protein–ligand unbinding pathways, benefitting from the sophistication of human spatial and chemical intuition. Stage two involves using the iMD-VR-sampled pathways as initial guesses for defining a path-based reaction coordinate from which we can obtain a corresponding free energy profile using FE methods. To investigate the performance of the method, we apply iMD-VR-FE to investigate the unbinding of a benzamidine ligand from a trypsin protein. The binding free energy calculated using iMD-VR-FE is similar for each pathway, indicating internal consistency. Moreover, the resulting free energy profiles can distinguish energetic differences between pathways corresponding to various protein–ligand conformations (e.g., helping to identify pathways that are more favourable) and enable identification of metastable states along the pathways. The two-step iMD-VR-FE approach offers an intuitive way for researchers to test hypotheses for candidate pathways in biomolecular systems, quickly obtaining both qualitative and quantitative insight.
Understanding the computational insights of spin-polarised density functional theory into the newly half-metallic f electron-based actinide perovskites SrMO3 (M = Pa, Np, Cm, Bk)
Authors: Gautam Sakshi , Ghosh Sukriti , Gupta Dinesh C. 
Published: October 2023

AbstractHere, we investigated the structural, mechanical, electronic, magnetic, thermodynamic and thermoelectric properties of Strontium based simple perovskites SrMO3 (M = Pa, Np, Cm, Bk) by using density functional theory. First and foremost, the ground state stability of these perovskites was initially evaluated by optimizing their total ground state energies in distinct ferromagnetic and non-magnetic configurations. The structural stability in terms of their ground state energies defines that these alloys stabilize in ferromagnetic rather than competing non-magnetic phase. From the understandings of mechanical parameters these alloys are characterized to be ductile in nature. After that, two approximation schemes namely Generalized Gradient approximation and Tran-Blaha modified Becke-Johnson potential have been used to find their intimate electronic structures which displays the half-metallic nature of these alloys. Further, we have verified temperature and pressure effect on these alloys. Finally, the transport properties have been evaluated within the selected temperature range of 150–900 K. In view of this, the different transport parameters along with half-metallic nature advocate their possible applications in thermoelectric and spintronics devices.
Keystone seabird may face thermoregulatory challenges in a warming Arctic
Authors: Grunst Melissa L. , Grunst Andrea S. , Grémillet David , Kato Akiko , Gentès Sophie , Fort Jérôme 
Published: October 2023

AbstractClimate change affects the Arctic more than any other region, resulting in evolving weather, vanishing sea ice and altered biochemical cycling, which may increase biotic exposure to chemical pollution. We tested thermoregulatory impacts of these changes on the most abundant Arctic seabird, the little auk (Alle alle). This small diving species uses sea ice-habitats for foraging on zooplankton and resting. We equipped eight little auks with 3D accelerometers to monitor behavior, and ingested temperature recorders to measure body temperature (Tb). We also recorded weather conditions, and collected blood to assess mercury (Hg) contamination. There were nonlinear relationships between time engaged in different behaviors and Tb. Tb increased on sea ice, following declines while foraging in polar waters, but changed little when birds were resting on water. Tb also increased when birds were flying, and decreased at the colony after being elevated during flight. Weather conditions, but not Hg contamination, also affected Tb. However, given our small sample size, further research regarding thermoregulatory effects of Hg is warranted. Results suggest that little auk Tb varies with behavior and weather conditions, and that loss of sea ice due to global warming may cause thermoregulatory and energic challenges during foraging trips at sea.
De novo prediction of explicit water molecule positions by a novel algorithm within the protein design software MUMBO
Authors: Kriegel Mark , Muller Yves A. 
Published: October 2023

AbstractBy mediating interatomic interactions, water molecules play a major role in protein–protein, protein–DNA and protein–ligand interfaces, significantly affecting affinity and specificity. This notwithstanding, explicit water molecules are usually not considered in protein design software because of high computational costs. To challenge this situation, we analyzed the binding characteristics of 60,000 waters from high resolution crystal structures and used the observed parameters to implement the prediction of water molecules in the protein design and side chain-packing software MUMBO. To reduce the complexity of the problem, we incorporated water molecules through the solvation of rotamer pairs instead of relying on solvated rotamer libraries. Our validation demonstrates the potential of our algorithm by achieving recovery rates of 67% for bridging water molecules and up to 86% for fully coordinated waters. The efficacy of our algorithm is highlighted further by the prediction of 3 different proteinligand complexes. Here, 91% of water-mediated interactions between protein and ligand are correctly predicted. These results suggest that the new algorithm could prove highly beneficial for structure-based protein design, particularly for the optimization of ligand-binding pockets or protein–protein interfaces.
Variants in the mitochondrial genome sequence of Oryctes rhinoceros (Coleoptera: Scarabaeidae) infected with Oryctes rhinoceros nudivirus in oil palm and coconut plantations
Authors: Anggraini Erise , Vadamalai Ganesan , Kong Lih Ling , Mat Mazidah , Lau Wei Hong 
Published: October 2023

AbstractThe CRB (coconut rhinoceros beetle) haplotype was classified into CRB-S and CRB-G, based on the presence of single nucleotide polymorphisms (SNPs) in the mitochondrial cox1 gene. Mitochondrial genomes (mitogenomes) are the most widely used genetic resources for molecular evolution, phylogenetics, and population genetics in relation to insects. This study presents the mitogenome CRB-G and CRB-S which were collected in Johor, Malaysia. The mitogenome of CRB-G collected from oil palm plantations in 2020 and 2021, and wild coconut palms in 2021 was 15,315 bp, 15,475 bp, and 17,275 bp, respectively. The CRB-S was discovered in coconut and oil palms in 2021, and its mitogenome was 15,484 bp and 17,142 bp, respectively. All the mitogenomes have 37 genes with more than 99% nucleotide sequence homology, except the CRB-G haplotype collected from oil palm in 2021 with 89.24% nucleotide sequence homology. The mitogenome of Johor CRBs was variable in the natural population due to its elevated mutation rate. Substitutions and indels in cox1, cox2, nad2 and atp6 genes were able to distinguish the Johor CRBs into two haplotypes. The mitogenome data generated in the present study may provide baseline information to study the infection and relationship between the two haplotypes of Johor CRB and OrNV in the field. This study is the first report on the mitogenomes of mixed haplotypes of CRB in the field.
An analytical study on nonlinear viscoelastic lubrication in journal bearings
Authors: Abbaspur Ali , Norouzi Mahmood , Akbarzadeh Pooria , Vaziri Seyyed Amirreza , Sharghi Melika Mokhtari , Kim Kyung Chun , Kim Mirae 
Published: October 2023

AbstractThis paper presents a novel analytical solution for journal-bearing viscoelastic lubrication using the perturbation method. The nonlinear Giesekus model was used for the constitutive equations to study the effects of fluid elasticity, shear-thinning viscometric functions, and strain-hardening elongational viscosity of viscoelastic lubrication. The investigation focuses on the impact of characteristic parameters such as mobility factor, eccentricity ratio, and Weissenberg number on the fluid film pressure distribution, load capacity, and shear stress. Although distinguishing between the normal stress differences and extensional viscosity in mixed viscoelastic flows is complicated, we investigated the role and contribution of these two factors. By increasing the elasticity of the fluid, the portion of both mentioned parameters increases consequently. Furthermore, analyses and comparisons show the contributions of the first normal stress and elongational viscosity to the load capacity of the bearing through the stress ratio and flow type parameter for the first time. The research findings indicate that fluid elasticity enhances the load capacity of the bearing compared to a Newtonian lubricant with the same effective viscosity. Moreover, the bearing load capacity is divided into two regions. In the linear region, the mobility factor and Weissenberg numbers have minimal effects leading to a linear increase in the load distribution, and in the exponential region, the load capacity changes are considerable. This research provides valuable insights into the behavior of viscoelastic lubrication in journal-bearing systems.
Enhanced structural integrity of Laser Powder Bed Fusion based AlSi10Mg parts by attaining defect free melt pool formations
Authors: Kumar M. Saravana , Yang Che-Hua , Farooq Muhammad Umar , Kavimani V. , Adesoji Adediran Adeolu 
Published: October 2023

AbstractThis research aims to fabricate an AlSi10Mg parts using Laser Powder Bed Fusion technique with enhanced structural integrity. The prime novelty of this research work is eliminating the balling and sparring effects, keyhole and cavity formation by attaining effective melt pool formation. Modelling of the Laser Powder Bed Fusion process parameters such as Laser power, scanning speed, layer thickness and hatch spacing is carried out through Complex Proportional Assessment technique to optimize the parts' surface attributes and to overcome the defects based on the output responses such as surface roughness on scanning and building side, hardness and porosity. The laser power of 350 W, layer thickness of 30 µm, scan speed of 1133 mm/s, and hatch spacing of 0.1 mm produces significantly desirable results to achieve maximum hardness and minimum surface roughness and holding the porosity of < 1%. The obtained optimal setting from this research improves the structural integrity of the printed AlSi10Mg parts.
Design of Laves phase-reinforced compositionally complex alloy
Authors: Ressel Gerald , Biermair Florian , Fellner Simon , Gammer Christoph , Razumovskiy Vsevolod I. 
Published: October 2023

AbstractTopologically close-packed (TCP) phases such as Laves phases are usually considered to harm the mechanical properties of classical superalloys for high-temperature applications. However, if an optimal fraction and size are designed, this situation can completely change for some compositionally complex alloys (CCA). Based on existing studies on austenitic or ferritic steels, we propose in this paper a design strategy aimed at exploiting the role of the Laves phase in defining the mechanical properties of wrought CCAs at elevated temperatures. We demonstrate its efficiency by applying it to the design and production of a new Laves phase—reinforced CCA and present the results of their experimental and theoretical investigation. The results show that a new Laves phase-reinforced CCA can have fine-grained microstructures, lower density, and superior mechanical strength at elevated temperatures while maintaining workability. These new alloys show promising properties compared to existing CCA wrought alloys and actual Ni-based superalloys.
Aedes albopictus salivary adenosine deaminase is an immunomodulatory factor facilitating dengue virus replication
Authors: Mu Xiaohui , Lin Zimin , Sun Yu , Chen Lu , Lv Qingqiao , Ji Cejuan , Kuang Xiaoyuan , Li Weiyi , Shang Zhengling , Cheng Jinzhi , Nie Ying , Li Zhiqiang , Wu Jiahong 
Published: October 2023

AbstractThe Asian tiger mosquito, Aedes albopictus, is an important vector for the transmission of arboviruses such as dengue virus (DENV). Adenosine deaminase (ADA) is a well-characterized metabolic enzyme involved in facilitating blood feeding and (or) arbovirus transmission in some hematophagous insect species. We previously reported the immunologic function of ADA by investigating its effect on mast cell activation and the interaction with mast cell tryptase and chymase. The 2-D gel electrophoresis and mass spectrometry analysis in the current study revealed that ADA is present and upregulated following mosquito blood feeding, as confirmed by qRT-PCR and western blot. In addition, the recombinant ADA efficiently converted adenosine to inosine. Challenging the Raw264.7 and THP-1 cells with recombinant ADA resulted in the upregulation of IL-1β, IL-6, TNF-α, CCL2, IFN-β, and ISG15. The current study further identified recombinant ADA as a positive regulator in NF-κB signaling targeting TAK1. It was also found that recombinant Ae. albopictus ADA facilitates the replication of DENV-2. Compared with cells infected by DENV-2 alone, the co-incubation of recombinant ADA with DENV-2 substantially increased IL-1β, IL-6, TNF-α, and CCL2 gene transcripts in Raw264.7 and THP-1 cells. However, the expression of IFN-β and ISG15 were markedly downregulated in Raw264.7 cells but upregulated in THP-1 cells. These findings suggest that the immunomodulatory protein, Ae. albopictus ADA is involved in mosquito blood feeding and may modulate DENV transmission via macrophage or monocyte-driven immune response.
Identification of heart rate change during the teaching process
Authors: Francisti Jan , Balogh Zoltán , Reichel Jaroslav , Benko Ľubomír , Fodor Kristián , Turčáni Milan 
Published: October 2023

AbstractInternet of Things (IoT) technology can be used in many areas of everyday life. The objective of this paper is to obtain physiological functions in a non-invasive manner using commonly available IoT devices. The aim of the research is to point out the possibility of using physiological functions as an identifier of changes in students’ level of arousal during the teaching process. The motivation of the work is to find a correlation between the change in heart rate, the student’s level of arousal and the student’s partial and final learning results. The research was focused on the collection of physiological data, namely heart rate and the evaluation of these data in the context of identification of arousal during individual teaching activities of the teaching process. The experiment was carried out during the COVID-19 pandemic via distance learning. During the teaching process, individual activities were recorded in time and HR was assigned to them. The benefit of the research is the proposed methodology of the system, which can identify changes in students’ arousal in order to increase the efficiency of the teaching process. Based on the results of the designed system, they could also alert teachers who should be able to modify their teaching style in specific situations so that it is suitable for students and provides a basis for better teaching and understanding of educational materials. The presented methodology will be able to guarantee an increase in the success of the teaching process itself in terms of students’ understanding of the teaching materials.
Predictors of social networking service addiction
Authors: Jo Hyeon , Baek Eun-Mi 
Published: October 2023

AbstractThe surge in social network services (SNS) usage has ignited concerns about potential addictive behaviors stemming from excessive engagement. This research focuses on pinpointing the primary determinants of SNS addiction by introducing a theoretical framework centered on flow, perceived enjoyment, and habit. A sample of 282 SNS users from South Korea was surveyed, and the gathered data was assessed through partial least squares structural equation modeling (PLS-SEM). The evaluation revealed that positive affect closely relates to flow and perceived enjoyment, whereas negative affect amplifies flow but diminishes perceived enjoyment. Additionally, the research underscored that social influence significantly shapes habits and affects perceived enjoyment. Notably, flow demonstrated a strong connection to addiction, and perceived enjoyment influenced both flow and habit significantly. Habit was directly linked to addiction. These insights pave the way for more in-depth studies on SNS addiction patterns and offer a foundation for devising effective strategies to mitigate its adverse effects.
Meta-analysis of the effects of inert gases on cerebral ischemia–reperfusion injury
Authors: Wu Di , Zhang Daoyu , Yin Hang , Zhang Bo , Xing Jihong 
Published: October 2023

AbstractRecently, noble gas has become a hot spot within the medical field like respiratory organ cerebral anemia, acute urinary organ injury and transplantation. However, the shield performance in cerebral ischemia–reperfusion injury (CIRI) has not reached an accord. This study aims to evaluate existing evidence through meta-analysis to determine the effects of inert gases on the level of blood glucose, partial pressure of oxygen, and lactate levels in CIRI. We searched relevant articles within the following both Chinese and English databases: PubMed, Web of science, Embase, CNKI, Cochrane Library and Scopus. The search was conducted from the time of database establishment to the end of May 2023, and two researchers independently entered the data into Revman 5.3 and Stata 15.1. There were total 14 articles were enclosed within the search. The results showed that the amount of partial pressure of blood oxygen in the noble gas cluster was beyond that in the medicine gas cluster (P < 0.05), and the inert gas group had lower lactate acid and blood glucose levels than the medical gas group. The partial pressure of oxygen (SMD = 1.51, 95% CI 0.10 ~ 0.91 P = 0.04), the blood glucose level (SMD = − 0.59, 95% CI − 0.92 ~ − 0.27 P = 0.0004) and the lactic acid level (SMD = − 0.42, 95% CI − 0.80 ~ − 0.03 P = 0.03) (P < 0.05). These results are evaluated as medium-quality evidence. Inert gas can effectively regulate blood glucose level, partial pressure of oxygen and lactate level, and this regulatory function mainly plays a protective role in the small animal ischemia–reperfusion injury model. This finding provides an assessment and evidence of the effectiveness of inert gases for clinical practice, and provides the possibility for the application of noble gases in the treatment of CIRI. However, more operations are still needed before designing clinical trials, such as the analysis of the inhalation time, inhalation dose and efficacy of different inert gases, and the effective comparison of the effects in large-scale animal experiments.
Prevalence, contributing factors, and economic implications of strokes among older adults: a study of North-East India
Authors: Kalita Jumi , Bharadwaz Mrinmoy Pratim , Aditi Aditi 
Published: October 2023

AbstractStroke is a significant cause of mortality and disability in India, with its economic impact on the rise. This study aims to investigate the prevalence and factors associated with stroke among the elderly population in seven north-eastern states of India and its economic consequences. Data from the initial phase of the Longitudinal Ageing Study in India (2017–2018) were utilized, and bivariate and multivariate analyses were done. Stroke prevalence (1.53%) was notable among both genders, with approximately 1% in females and 2.3% in males. Individuals with low physical activity, higher socio-economic status, and unemployment faced a higher risk of stroke. Females exhibited a 60% lower likelihood [AOR 0.40; (CI 0.250–0.627)] of stroke compared to males and hypertension was a significant risk factor. Stroke patients incur up to INR 50,000 of financial burden, with a considerable proportion facing disability in comprehension and speech. The economic burden of stroke-related hospitalization was significantly high, emphasizing the need for government-funded health insurance to cover stroke-related medications and reducing out-of-pocket expenses for patients seeking treatment in healthcare facilities. The study highlights the urgency for better schemes to address the growing threat of strokes in the north-eastern parts of India for comprehensively tackling this public health challenge.
The contribution of risk perception and social norms to reported preventive behaviour against selected vector-borne diseases in Guyana
Authors: Lopes-Rafegas Iris , Cox Horace , Mora Toni , Sicuri Elisa 
Published: October 2023

AbstractPreventing vector-borne diseases (VBDs) mainly relies on effective vector control tools and strategies, which in turn depend on population acceptance and adherence. Inspired by the abundant recent literature on SARS-COV-2, we investigate the relationship between risk perception and preventive behaviour for selected VBDs and the extent to which risk perception is determined by social norms. We use cross-sectional data collected from 497 individuals in four regions of Guyana in 2017. We use a conditional mixed process estimator with multilevel coefficients, estimated through a Generalized Linear Model (GLM) framework, applying a simultaneous equation structure. We find robust results on malaria: risk perception was significantly influenced by the risk perception of the reference group across different definitions of the reference group, hinting at the existence of social norms. Risk perception significantly increased the likelihood of passive behaviour by 4.48%. Less clear-cut results were found for dengue. This study applies quantitative social science methods to public health issues in the context of VBDs. Our findings point to the relevance of tailoring communications on health risks for VBDs to groups defined at the intersection of socio-economic and demographic characteristics. Such tailored strategies are expected to align risk perception among reference groups and boost preventive behaviour.