bluuebunny/crossref_metadata_2025_split huggingface dataset:
Sulfur-mediated chalcogen versus hydrogen bonds in proteins: a see-saw effect in the conformational space
Authors: Adhav Vishal Annasaheb , Shelke Sanket Satish , Balanarayan Pananghat , Saikrishnan Kayarat 
Published: April 2023

Abstract
Divalent sulfur (S) forms a chalcogen bond (Ch-bond) via its σ-holes and a hydrogen bond (H-bond) via its lone pairs. The relevance of these interactions and their interplay for protein structure and function is unclear. Based on the analyses of the crystal structures of small organic/organometallic molecules and proteins and their molecular electrostatic surface potential, we show that the reciprocity of the substituent-dependent strength of the σ-holes and lone pairs correlates with the formation of either Ch-bond or H-bond. In proteins, cystines preferentially form Ch-bonds, metal-chelated cysteines form H-bonds, while methionines form either of them with comparable frequencies. This has implications for the positioning of these residues and their role in protein structure and function. Computational analyses reveal that the S-mediated interactions stabilise protein secondary structures by mechanisms such as helix capping and protecting free β-sheet edges by negative design. The study highlights the importance of S-mediated Ch-bond and H-bond for understanding protein folding and function, the development of improved strategies for protein/peptide structure prediction and design and structure-based drug discovery.
Circulation and colonisation ofBlastocystissubtypes in schoolchildren of various ethnicities in rural northern Thailand
Authors: McCain Abby , Gruneck Lucsame , Popluechai Siam , Tsaousis Anastasios D. , Gentekaki Eleni 
Published: April 2023

AbstractBlastocystisis a protist of controversial pathogenicity inhabiting the gut of humans and other animals. Despite a century of intense study, understanding of the epidemiology ofBlastocystisremains fragmentary. Here, we aimed to explore its prevalence, stability of colonisation and association with various factors in a rural elementary school in northern Thailand. One hundred and forty faecal samples were collected from 104 children at two time points (tp) 105 days apart. For tp2, samples were also obtained from 15 animals residing on campus and seven water locations. Prevalence in children was 67% at tp1 and 89% at tp2, 63% in chickens, 86% in pigs, and 57% in water. Ten STs were identified, two of which were shared between humans and animals, one between animals and water, and three between humans and water. Eighteen children (out of 36) carried the same ST over both time points, indicating stable colonisation. Presence ofBlastocystis(or ST) was not associated with body mass index, ethnicity, birth delivery mode, or milk source as an infant. This study advances understanding ofBlastocystisprevalence in an understudied age group, the role of the environment in transmission, and the ability of specific STs to stably colonise children.
A Descriptive Analysis of the Use of Chemical, Biological, Radiological, and Nuclear Weapons by Violent Non-State Actors and the Modern-Day Environment of Threat
Authors: Tin Derrick , Cheng Lenard , Shin Heejun , Hata Ryan , Granholm Fredrik , Braitberg George , Ciottone Gregory 
Published: April 2023

AbstractIntroduction:The use of chemical, biological, radiation, and nuclear (CBRN) weapons is not new, and though rare, it is an issue of concern around the world due to their ability to cause large-scale mass-casualty events and their potential threat to global stability. The purpose of this study is to explore the use of CBRN weapons by non-state actors through analysis of the Violent Non-State Actor (VNSA) CBRN Event database, and aims to better inform health care systems of the potential risks and consequences of such events.Methods:Data collection was performed using a retrospective database search through the VNSA CBRN Event database.Results:A total of 565 events were recorded. Five hundred and five (505) events (89.4%) involved single agents while 60 events (10.6%) involved multiple agents. Fatalities numbered 965 for chemical agents, 19 for biological agents, and none for radiological and nuclear events. Injuries numbered 7,540 for chemical agents, 59 for biological agents, 50 for radiological events, and none for nuclear attacks. Fatality and injury per attack was 2.22 and 17.37, respectively, for chemical event agents and 0.15 and 0.48, respectively, for biological event agents.Conclusion:Violent Non-State Actors were responsible for 565 unique events around the world involving the use of CBRN weapons from 1990-2020. The United States (118), Russia (49), and Iraq (43) accounted for the top three countries where these events occurred. While CBRN events remain relatively rare, technological advances have the potential to facilitate the use of such weapons as part of a hybrid warfare strategy with significant repercussions for civilian health and health care systems.
Political Reasons and the Limits of Political Authority
Authors: Rosen Arie 
Published: April 2023

AbstractAuthority is a normative power to create duties in others. The most plausible accounts of this general power relate it to existing reasons the subjects of authority have with which authoritative directives can help them comply. Such accounts lead some theorists to ascribe a morally ambitious function to political institutions. This article argues against such theories. It defends political authority as a modest normative power, constrained by the type of reasons with which it can help its subjects comply. This modest account differs from other liberal views in the limits it imposes on the exercise of political authority. It casts doubt on familiar limits that protect an individual private sphere. Instead, it imposes a condition of moderation. It suggests that legitimate exercises of political authority should leave space for individuals to be motivated by reasons that political institutions do not and should not mediate for them.
Does Belief in Conspiracy Theories Affect Interpersonal Relationships?
Authors: Toribio-Flórez Daniel , Green Ricky , Sutton Robbie M. , Douglas Karen M. 
Published: April 2023

Abstract
In recent years, researchers have begun to study the social consequences of conspiracy beliefs. However, little research has investigated the impact of conspiracy beliefs on interpersonal relationships. In this review, we draw attention to this issue by summarizing available empirical evidence and proposing potential social-psychological mechanisms to explain whether and why conspiracy theories affect interpersonal relationships. We firstly discuss that the attitude change that often accompanies the internalization of conspiracy beliefs might distance people’s opinions and, consequently, erode their relationships. Furthermore, we argue that the stigmatizing value of conspiracy theories can negatively affect the evaluation of conspiracy believers and discourage others from getting close to them. Finally, we consider that the misperception of social norms associated with the acceptance of certain conspiracy narratives can lead conspiracy believers to engage in non-normative behavior. Others are likely to perceive such behavior negatively, resulting in diminished interpersonal interaction. We highlight the need for further research to address these issues, as well as the potential factors that may prevent relationships being eroded by conspiracy beliefs.
Uncovering the Dynamics of Consumption‐Based Household Water Footprint in Response to Pandemic: The Hysteresis Effect of Disruption
Authors: Gu Yuanhong , Chen Shaoqing , Li Mo 
Published: April 2023

AbstractThe socioeconomic disruption of COVID‐19 has strong implications for water management. However, it remains unclear how water use related to urban and rural household consumption responded to the outbreak. Taking 15 provincial regions in China for a case study, we quantified the variations of consumption‐based household water footprint induced by the first outbreak of the pandemic and tracked the responsive changes of interregional virtual water flows and control relationships. We found in many regions, the most drastic change occurred only a quarter after the major outbreak, when the average water footprint of urban and rural households decreased by 13% and 9%, respectively. This indicates the presence of a hysteretic effect of disruption to household expenditures. With the subsequent recovery of household consumption, the water footprints in many regions rebounded and even surpassed the historical values. Guangdong had a fast rebound in its net virtual water inflow related to urban households because of the fast recovery of its manufacturing and services activities. The pandemic‐related water footprint dynamics suggest not only the necessity of timely managing supply chains to prevent shortage of water and water‐intensive products, but also the importance of fostering consumption adjustments for conserving water in a post‐pandemic era.
Crustal Architecture Across Southern California and Its Implications on San Andreas Fault Development
Authors: Sui Siyuan , Shen Weisen , Holt William , Kim Jeonghyeop 
Published: April 2023

AbstractIn this study, we perform a 2‐frequency sequential receiver function stacking investigation in Southern California. The resulting Moho depths exhibit similar patterns to previous studies while the crystalline crustal Vp/Vs values show more regional variations. Most Vp/Vs variations can be explained by compositional differences. We observe a dichotomy in Moho depth, Vp/Vs, and crustal strain rates between the Peninsular Ranges and Southern San Andreas Fault system. Comparisons between strain rates, Vp/Vs, and temperature suggest that crustal compositional variations may have played a more critical role in influencing the crustal strain rate variations in the Peninsular Ranges and Southern San Andreas than temperature. The structural and compositional variations provide a new insight into the causes of the migration of the Southern San Andreas Fault system and the formation of the “Big Bend.”
A New Method to Compute Transition Probabilities in Multi‐Stable Stochastic Dynamical Systems: Application to the Wind‐Driven Ocean Circulation
Authors: van Westen René M. , Kotnala Sourabh , Baars Sven , Wubs Fred W. , Dijkstra Henk A. 
Published: April 2023

AbstractThe Kuroshio Current in the North Pacific displays path changes on an interannual‐to‐decadal time scale. In an idealized barotropic quasi‐geostrophic model of the double‐gyre wind‐driven circulation under stochastic wind‐stress forcing, such variability can occur due to transitions between different equilibrium states. The high‐dimensionality of the problem makes it challenging to determine the probability of these transitions under the influence of stochastic noise. Here we present a new method to estimate these transition probabilities, using a Dynamical Orthogonal (DO) field approach. In the DO approach, the solution of the stochastic partial differential equations system is decomposed using a Karhunen–Loève expansion and separate problems arise for the ensemble mean state and the so‐called time‐dependent DO modes. The original method is first reformulated in a matrix approach which has much broader application potential to various (geophysical) problems. Using this matrix‐DO approach, we are able to determine transition probabilities in the double‐gyre problem and to identify transition paths between the different states. This analysis also leads to the understanding which conditions are most favorable for transition.
In-silico clearing approach for deep refractive index tomography by partial reconstruction and wave-backpropagation
Authors: Yasuhiko Osamu , Takeuchi Kozo 
Published: April 2023

AbstractRefractive index (RI) is considered to be a fundamental physical and biophysical parameter in biological imaging, as it governs light-matter interactions and light propagation while reflecting cellular properties. RI tomography enables volumetric visualization of RI distribution, allowing biologically relevant analysis of a sample. However, multiple scattering (MS) and sample-induced aberration (SIA) caused by the inhomogeneity in RI distribution of a thick sample make its visualization challenging. This paper proposes a deep RI tomographic approach to overcome MS and SIA and allow the enhanced reconstruction of thick samples compared to that enabled by conventional linear-model-based RI tomography. The proposed approach consists of partial RI reconstruction using multiple holograms acquired with angular diversity and their backpropagation using the reconstructed partial RI map, which unambiguously reconstructs the next partial volume. Repeating this operation efficiently reconstructs the entire RI tomogram while suppressing MS and SIA. We visualized a multicellular spheroid of diameter 140 µm within minutes of reconstruction, thereby demonstrating the enhanced deep visualization capability and computational efficiency of the proposed method compared to those of conventional RI tomography. Furthermore, we quantified the high-RI structures and morphological changes inside multicellular spheroids, indicating that the proposed method can retrieve biologically relevant information from the RI distribution. Benefitting from the excellent biological interpretability of RI distributions, the label-free deep visualization capability of the proposed method facilitates a noninvasive understanding of the architecture and time-course morphological changes of thick multicellular specimens.
Shift current response in elemental two-dimensional ferroelectrics
Authors: Qian Zhuang , Zhou Jian , Wang Hua , Liu Shi 
Published: April 2023

AbstractA bulk material without inversion symmetry can generate a direct current under illumination. This interface-free current generation mechanism, referred to as the bulk photovoltaic effect (BPVE), does not rely on p-n junctions. Here, we explore the shift current generation, a major mechanism responsible for the BPVE, in single-element two-dimensional (2D) ferroelectrics represented by phosphorene-like monolayers of As, Sb, and Bi. The strong covalency, small band gap, and large joint density of states afforded by these elemental 2D materials give rise to large shift currents, outperforming many state-of-the-art materials. We find that the shift current, due to its topological nature, depends sensitively on the details of the Bloch wave functions. It is crucial to consider the electronic exchange-correlation potential beyond the generalized gradient approximation as well as the spin-orbit interaction in density functional theory calculations to obtain reliable frequency-dependent shift current responses.
Asthma control among treated US asthma patients in Practice Fusion’s electronic medical record research database
Authors: Davitte Jonathan , DeBarmore Bailey , Hinds David , Zhang Shiyuan , Chao Jessica , Sansbury Leah 
Published: April 2023

AbstractThis study investigated burden of ‘not well-controlled’ asthma, overall and by Global Initiative for Asthma (GINA) Step, among treated asthma patients in Practice Fusion’s research database. Asthma control (Asthma Control Test [ACT]) was stratified by GINA Step; prevalence ratios were estimated using Poisson regression with robust variance controlled for confounders. ACT scores ≤19 reflect not well-controlled; >19 reflect ‘well-controlled’ asthma. Of 15,579 patients, 30% had not well-controlled asthma at index date. The proportion of patients with not well-controlled asthma increased from GINA Step 1 (29%) to Step 5 (45%). Compared with Step 1, the proportion of patients with not well-controlled asthma was 0.87-times lower in Step 2, 1.10-times greater in Step 4, and 1.37-times greater in Step 5. Results suggest that despite available treatments, patients remain symptomatic across GINA Steps in real-world primary care and specialist outpatient practices, with incremental disease burden and unmet medical need in these populations.
Probing lithium mobility at a solid electrolyte surface
Authors: Woodahl Clarisse , Jamnuch Sasawat , Amado Angelique , Uzundal Can B. , Berger Emma , Manset Paul , Zhu Yisi , Li Yan , Fong Dillon D. , Connell Justin G. , Hirata Yasuyuki , Kubota Yuya , Owada Shigeki , Tono Kensuke , Yabashi Makina , te Velthuis Suzanne G. E. , Tepavcevic Sanja , Matsuda Iwao , Drisdell Walter S. , Schwartz Craig P. , Freeland John W. , Pascal Tod A. , Zong Alfred , Zuerch Michael 
Published: April 2023

AbstractSolid-state electrolytes overcome many challenges of present-day lithium ion batteries, such as safety hazards and dendrite formation1,2. However, detailed understanding of the involved lithium dynamics is missing due to a lack of in operando measurements with chemical and interfacial specificity. Here we investigate a prototypical solid-state electrolyte using linear and nonlinear extreme-ultraviolet spectroscopies. Leveraging the surface sensitivity of extreme-ultraviolet-second-harmonic-generation spectroscopy, we obtained a direct spectral signature of surface lithium ions, showing a distinct blueshift relative to bulk absorption spectra. First-principles simulations attributed the shift to transitions from the lithium 1 s state to hybridized Li-s/Ti-d orbitals at the surface. Our calculations further suggest a reduction in lithium interfacial mobility due to suppressed low-frequency rattling modes, which is the fundamental origin of the large interfacial resistance in this material. Our findings pave the way for new optimization strategies to develop these electrochemical devices via interfacial engineering of lithium ions.
Added value of lymphocyte subpopulations in the classification of Sjögren's syndrome
Authors: Barcelos Filipe , Brás-Geraldes Carlos , Martins Catarina , Papoila Ana-Luísa , Monteiro Ricardo , Cardigos Joana , Madeira Nathalie , Alves Nuno , Vaz-Patto José , Cunha-Branco Jaime , Borrego Luís-Miguel 
Published: April 2023

AbstractSjögren's Syndrome (SjS) is a chronic systemic immune-mediated inflammatory disease characterized by lymphocytic infiltration and consequent lesion of exocrine glands. SjS diagnosis and classification remains a challenge, especially at SjS onset, when patients may have milder phenotypes of the disease or uncommon presentations. New biomarkers are needed for the classification of SjS, thus, we aimed to evaluate the added-value of lymphocyte subpopulations in discriminating SjS and non-Sjögren Sicca patients. Lymphocyte subsets from 62 SjS and 63 Sicca patients were characterized by flow cytometry. The 2002 AECG and the 2016 ACR/EULAR SjS classification criteria were compared with clinical diagnosis. The added discriminative ability of joining lymphocytic populations to classification criteria was assessed by the area under the Receiver-Operating-Characteristic Curve (AUC). Considering clinical diagnosis as the gold-standard, we obtained an AUC = 0.952 (95% CI: 0.916–0.989) for AECG and an AUC = 0.921 (95% CI: 0.875–0.966) for ACR/EULAR criteria. Adding Tfh and Bm1 subsets to AECG criteria, performance increased, attaining an AUC = 0.985 (95% CI: 0.968–1.000) (p = 0.021). Th1/Breg-like CD24hiCD27+ and switched-memory B-cells maximized the AUC of ACR/EULAR criteria to 0.953 (95% CI: 0.916–0.990) (p = 0.043). Our exploratory study supports the potential use of lymphocyte subpopulations, such as unswitched memory B cells, to improve the performance of classification criteria, since their discriminative ability increases when specific subsets are added to the criteria.
The impact of sarcopenia on overall survival in patients with pan-RAS wild-type colorectal liver metastasis receiving hepatectomy
Authors: Yang Yao-Ren , Shi Chung-Sheng , Chang Sheng-Wei , Wu Yu-Ying , Su Yu-Li , Lin Geng-Ping , Kuan Feng-Che 
Published: April 2023

AbstractSarcopenia has been associated with conventional chemotherapy-related toxicity, postoperative complications and poor overall survival in patients with genotype-unselected metastatic colorectal cancer (mCRC). This study aimed to evaluate the prognostic implications of sarcopenia and its change after perioperative cetuximab plus doublet chemotherapy and hepatectomy in patients with RAS wild-type colorectal liver metastasis (CRLM). Patients with CRLM from 2007 to 2018 in Chang Gung Research Database were retrospectively analyzed. Baseline characteristics as well as skeletal muscle index (SMI) at baseline and dynamic changes after interventions were collected. A multivariate Cox proportional hazard model was used to evaluate the effect of each parameter on overall survival (OS), and the Kaplan–Meier method was used to establish survival curves. A two-sided p value < 0.05 was considered statistically significance. Of 214 RAS wild-type mCRC patients who received both cetuximab and doublet chemotherapy, 77 who received upfront or subsequent hepatectomy were included in this study. The median follow-up time was 2.3 years. The rate of sarcopenia was higher in the patients who received neoadjuvant cetuximab-containing regimens than in those who received upfront hepatectomy (95% versus 63%, p = 0.001). Increased SMI after perioperative systemic therapy remained independently associated with better OS in multivariate analysis [hazard ratio (HR) = 0.27/10% increase, p = 0.013). The patients with sarcopenia had a trend of worse OS than those without sarcopenia (median OS: 4.5 versus 3.6 years, log-rank p = 0.282). Improvement in sarcopenia ([SMI after intervention − initial SMI]/initial SMI × 100%) is an important prognostic factor for OS. Future research is warranted to investigate direct interventions for sarcopenia and the impact on OS.
The cost-effectiveness of whole genome sequencing in neurodevelopmental disorders
Authors: Runheim Hannes , Pettersson Maria , Hammarsjö Anna , Nordgren Ann , Henriksson Martin , Lindstrand Anna , Levin Lars-Åke , Soller Maria Johansson 
Published: April 2023

AbstractWhole genome sequencing (WGS) has the potential to be a comprehensive genetic test, especially relevant for individuals with neurodevelopmental disorders, syndromes and congenital malformations. However, the cost consequences of using whole genome sequencing as a first-line genetic test for these individuals are not well understood. The study objective was to compare the healthcare costs and diagnostic yield when WGS is performed as the first-line test instead of chromosomal microarray analysis (CMA). Two cohorts were analyzed retrospectively using register data, cohort CMA (418 patients referred for CMA at the department of Clinical Genetics, Karolinska University Hospital, during 2015) and cohort WGS (89 patients included in a WGS-first prospective study in 2017). The analysis compared healthcare consumption over a 2-year period after referral for genetic testing, the diagnostic yield over a 2- and 3-year period after referral was also compiled. The mean healthcare cost per patient in cohort WGS was $2,339 lower compared to cohort CMA ($ − 2339, 95% CI − 12,238–7561; P = 0.64) including higher costs for genetic investigations ($1065, 95% CI 834–1295; P < 0.001) and lower costs for outpatient care ($ − 2330, 95% CI − 3992 to (− 669); P = 0.006). The diagnostic yield was 23% higher for cohort WGS (cohort CMA 20.1%, cohort WGS 24.7%) (0.046, 95% CI − 0.053–0.145; P = 0.36). WGS as a first-line diagnostic test for individuals with neurodevelopmental disorders is associated with statistically non-significant lower costs and higher diagnostic yield compared with CMA. This indicates that prioritizing WGS over CMA in health care decision making will yield positive expected outcomes as well as showing a need for further research.