bluuebunny/crossref_metadata_2025 huggingface dataset:
Intelligence as a planetary scale process
Authors: Frank Adam , Grinspoon David , Walker Sara
Published: February 2022

Conventionally, intelligence is seen as a property of individuals. However, it is also known to be a property of collectives. Here, we broaden the idea of intelligence as a collective property and extend it to the planetary scale. We consider the ways in which the appearance of technological intelligence may represent a kind of planetary scale transition, and thus might be seen not as something which happens on a planet but to a planet, much as some models propose the origin of life itself was a planetary phenomenon. Our approach follows the recognition among researchers that the correct scale to understand key aspects of life and its evolution is planetary, as opposed to the more traditional focus on individual species. We explore ways in which the concept may prove useful for three distinct domains: Earth Systems and Exoplanet studies; Anthropocene and Sustainability studies; and the study of Technosignatures and the Search for Extraterrestrial Intelligence (SETI). We argue that explorations of planetary intelligence, defined as the acquisition and application of collective knowledge operating at a planetary scale and integrated into the function of coupled planetary systems, can prove a useful framework for understanding possible paths of the long-term evolution of inhabited planets including future trajectories for life on Earth and predicting features of intelligentially steered planetary evolution on other worlds.
A FOURIER-TYPE CHARACTERISATION FOR GEVREY VECTORS ON HYPO-ANALYTIC STRUCTURES AND PROPAGATION OF GEVREY SINGULARITIES
Authors: Braun Rodrigues Nicholas
Published: February 2022

In this work we prove a Fourier–Bros–Iagolnitzer (F.B.I.) characterisation for Gevrey vectors on hypo-analytic structures and we analyse the main differences of Gevrey regularity and hypo-analyticity concerning the F.B.I. transform. We end with an application of this characterisation on a propagation of Gevrey singularities result for solutions of the nonhomogeneous system associated with the hypo-analytic structure for analytic structures of tube type.
Performance analysis of double-face logarithmic spiral metamaterial superstrate for full enhancement of circularly polarized 5G spiral patch antenna investigated using characteristic mode analysis
Authors: Abdelaziz Ahmed , Mohamed Hesham A. , Hamad Ehab K. I.
Published: February 2022

In this article, a novel double-face logarithmic spiral metamaterial (LSMTM) superstrate-inspired multiple-input multiple-output (MIMO) for fully enhanced circularly polarized (CP) antenna system is examined for 5G wireless communications. This novel double-face LSMTM superstrate acts as a planar concave-concave lens. Initially, the antenna is designed with a circular spiral patch to generate CP radiation in the frequency band of interest. Then, at a height of 6.5 mm (0.606 λo) above the MIMO antenna, which has a 0.8 mm (0.075 λo) edge-to-edge separation, the LSMTM superstrate is employed for isolation, gain, and bandwidth improvement. The proposed superstrate enhances the isolation, gain, and bandwidth of the antenna by about 32 dB, 3.47 dB, and 900 MHz, respectively. In contrast to the conventional technique of verifying operation with a simulated surface current distribution, characteristic mode analysis (CMA) is used to provide a better explanation of the proposed antenna's different modes and the creation of circular polarization. Additionally, the CMA supports the development of an effective technique that can predict whether or not the isolation can be further improved. The simulated results align with the measured results and are well adapted for 5G wireless communication devices.
A unified framework for the analysis of germination, emergence, and other time-to-event data in weed science
Authors: Onofri Andrea , Mesgaran Mohsen B. , Ritz Christian
Published: February 2022

Germination and emergence assays represent the most notable examples of time-to-event data in agriculture and related disciplines. In spite of the peculiar characteristics of this type of data, there has been little effort to establish a specific and comprehensive framework for their analyses. Indeed, a brief survey of the literature shows that germination and emergence data, along with other phenological measurements such as flowering time, have been analyzed through myriad approaches, giving rise to confusion and uncertainty among scientists and practitioners as to what may represent the best statistical practice. This lack of coherence in statistical approach may reduce the efficiency of research, while making the communication of results and the cross-study comparisons extremely challenging. Here, we attempt to provide a coherent framework and protocol for the analyses of germination/emergence and other time-to-event data in weed science and related disciplines, together with a software implementation in the form of a new R package. We propose a similar approach to biological assays in ecotoxicology, based on: (1) fitting a time-to-event model to describe the whole time course of events; (2) comparing time-to-event curves across experimental treatments, and (3) deriving further information from the fitted model to better focus on some traits of interest. The most appropriate methods to accomplish this procedure were carefully selected from the framework of survival analysis and related sources and were modified to comply with the specific needs of weed, seed, and plant sciences. Finally, they were implemented in the new R package drcte. In this article, we describe the procedure and its limitations by way of providing examples of several types of germination/emergence assays. We highlight that our proposed procedure can also serve as the first step of data analyses, with its output subsequently submitted to traditional or meta-analytic approaches.
Der Zusammenhang von Interaktionsqualität mit dem Lern- und Sozialverhalten in der Kita
Authors: Lieb Johanna , Reyhing Yvonne , Perren Sonja
Published: February 2022

Zusammenfassung. Hintergrund: Positive Fachkraft-Kind-Interaktionen in der Kita werden als vorteilhaft für die Entwicklung von Kindern und deren schulrelevanten Fähigkeiten angesehen. Die gemessenen Zusammenhänge sind jedoch größtenteils schwach. Möglicherweise wirkt sich die Interaktionsqualität stärker auf Kinder mit niedriger Emotionsregulation aus, da diese stärker auf die Ko-regulation durch Fachkräfte angewiesen sein könnten. Die vorliegende Studie untersucht den Zusammenhang von Interaktionsqualität mit Lern- und Sozialverhalten und eine mögliche Moderation durch Emotionsregulation. Methode: Daten von 65 Kindern ( M Alter = 36.9 Monate) aus 9 Kitagruppen werden analysiert. Fachkräfte beantworteten Fragebögen zu Lernverhalten, positiven Peerbeziehungen und aggressivem Verhalten der Kinder zu zwei Messzeitpunkten innerhalb von 8 Monaten und zur Emotionsregulation zu T1. Zudem wurde die Interaktionsqualität anhand des Classroom Assessment Scoring System (CLASS) Toddler zu T1 erfasst. Ergebnisse: Die Analysen deuten auf einen positiven Zusammenhang zwischen aktiver Lernunterstützung und der Entwicklung des Lernverhaltens hin, insbesondere für Kinder mit niedriger Emotionsregulation. Die Interaktionsqualität zeigt keinen Zusammenhang mit dem Sozialverhalten. Diskussion: Diese Ergebnisse zeigen, dass eine aktive Lernunterstützung in der frühen Kindheit zum späteren Schulerfolg beitragen könnte, insbesondere für Kinder mit herausforderndem Verhalten.
Influence of Urban Areas on Surface Water Loss in the Contiguous United States
Authors: Palazzoli I. , Montanari A. , Ceola S.
Published: February 2022

Urbanization is one of the main drivers of surface water loss, which implies a transition from water to land. However, it is still unclear how urban areas affect the spatial pattern of surface water loss. Here, we use remotely sensed data to analyze and model the decrease of surface water extent and, in particular, the frequency of surface water loss as a function of distance from urban areas across the contiguous United States (CONUS). We employ an exponential distance‐decay model that confirms the presence of a higher frequency of surface water loss in the proximity of human settlements and provides innovative insights on surface water loss patterns at different spatial scales (i.e., river basins, water resource regions, and the CONUS). These spatial patterns are found to be influenced by climatic conditions, with more widely distributed losses in arid regions with respect to temperate and continental climates. Our results provide a new and deeper understanding of the spatial influence of urban areas on surface water loss, which could be effectively integrated in the definition of sustainable strategies for urbanization, water management, and surface water restoration, focused on both human and environmental water needs.
Optimal Cross‐Validation Strategies for Selection of Spatial Interpolation Models for the Canadian Forest Fire Weather Index System
Authors: Risk C. , James P. M. A.
Published: February 2022

The Canadian forest fire weather index (FWI) system requires spatially continuous, gridded weather data for temperature, relative humidity, wind speed, and precipitation. Reliable estimates of the Canadian FWI system components are needed to ensure the safety of communities, resources, and ecosystems. The quality of the interpolated input weather variables are typically evaluated using error estimates from cross‐validation. These error estimates are used for selecting between spatial interpolation methods for generating the continuous weather surfaces. Leave‐one‐out cross‐validation (LOOCV) is the most commonly used method, but it is biased in spatially clustered weather station networks. Accurate error estimation is important for selecting the optimal interpolation method and evaluating how well an interpolated surface represents true patterns in a weather variable. Other cross‐validation methods may better account for bias relating to clustered weather station networks. We present a comparison of cross‐validation methods for evaluating spatial interpolation models of weather variables for generating the inputs to the Canadian FWI system with the objective of determining whether they identify the same spatial interpolation model as having the lowest error. We found that LOOCV, shuffle‐split, stratified shuffle‐split, and a modified buffered leave‐one‐out procedure generally identified the same spatial interpolation models as having the lowest error. Spatial k‐fold favored spatial interpolation models with extrapolation ability. Our findings indicate that the most computationally efficient cross‐validation approach can be used for automatically selecting spatial interpolation models for weather surface generation, which will improve the quality of historical daily FWI maps.
Rates of Historical Anthropogenic Soil Erosion in the Midwestern United States
Authors: Thaler Evan A. , Kwang Jeffrey S. , Quirk Brendon J. , Quarrier Caroline L. , Larsen Isaac J.
Published: February 2022

Erosion degrades soils, reduces crop yields, and diminishes ecosystem services. The total amount of soil that has been eroded since the initiation of farming is unknown in most agricultural landscapes, which hinders assessment of soil erosion trends. In the Midwestern U.S., erosion has caused native prairie remnants to become perched above surrounding farmland, providing an opportunity to measure historical soil erosion rates. We use high‐resolution topographic surveys conducted across erosional escarpments at the boundary between 20 prairies and adjacent agricultural fields and show the median reduction in soil thickness ranges from 0.04 to 0.69 m, corresponding to erosion rates of 0.2–4.3 mm year−1, with a median value of 1.9 mm year−1. We used an association between the measured reduction in soil thickness and topographic curvature to predict regional soil erosion integrated since the beginning of farming to the present. We estimate a median historical erosion rate of 1.8 ± 1.2 mm year−1, which is nearly double the rate considered tolerable by the U.S. Department of Agriculture (USDA). Current soil loss predictions from the USDA National Resources Inventory (NRI) and the Daily Erosion Project (DEP) are lower than our historically averaged erosion rate by a factor of 3 and 8, respectively. We suggest that the NRI and the DEP underpredict soil loss rates because they do not include tillage erosion, a process shown to be important throughout the Midwestern U.S. Our findings indicate that further implementation of conservation practices is needed to reduce the high centennial‐averaged soil erosion rates that we measure to sustainable levels.
On the Resolution‐Dependence of Anvil Cloud Fraction and Precipitation Efficiency in Radiative‐Convective Equilibrium
Authors: Jeevanjee Nadir , Zhou Linjiong
Published: February 2022

Tropical anvil clouds are an important player in Earth's climate and climate sensitivity, but simulations of anvil clouds are uncertain. Here we identify and investigate one source of uncertainty by demonstrating a marked increase of anvil cloud fraction with resolution in cloud‐resolving simulations of radiative‐convective equilibrium. This increase in cloud fraction can be traced back to the resolution dependence of horizontal mixing between clear and cloudy air. A mixing timescale is diagnosed for each simulation using the cloud fraction theory of Seeley, Jeevanjee, Langhans, and Romps (2019) (https://doi.org/10.1029/2018GL080747) and is found to scale linearly with grid spacing, as expected from a simple scaling law. Thus mixing becomes more efficient with increasing resolution, generating more evaporation in middle and lower tropospheric updrafts. This decreases their precipitation efficiency (PE), thereby increasing their overall mass flux, leading to greater detrainment at the anvil level and hence higher anvil cloud fraction. The decrease in PE also yields a marked increase in relative humidity with resolution.
Relationship between astrocyte reactivity, using novel 11C-BU99008 PET, and glucose metabolism, grey matter volume and amyloid load in cognitively impaired individuals
Authors: Livingston Nicholas R. , Calsolaro Valeria , Hinz Rainer , Nowell Joseph , Raza Sanara , Gentleman Steve , Tyacke Robin J. , Myers Jim , Venkataraman Ashwin V. , Perneczky Robert , Gunn Roger N. , Rabiner Eugenii A. , Parker Christine A. , Murphy Philip S. , Wren Paul B. , Nutt David J. , Matthews Paul M. , Edison Paul
Published: February 2022

Post mortem neuropathology suggests that astrocyte reactivity may play a significant role in neurodegeneration in Alzheimer’s disease. We explored this in vivo using multimodal PET and MRI imaging. Twenty subjects (11 older, cognitively impaired patients and 9 age-matched healthy controls) underwent brain scanning using the novel reactive astrocyte PET tracer 11C-BU99008, 18F-FDG and 18F-florbetaben PET, and T1-weighted MRI. Differences between cognitively impaired patients and healthy controls in regional and voxel-wise levels of astrocyte reactivity, glucose metabolism, grey matter volume and amyloid load were explored, and their relationship to each other was assessed using Biological Parametric Mapping (BPM). Amyloid beta (Aβ)-positive patients showed greater 11C-BU99008 uptake compared to controls, except in the temporal lobe, whilst further increased 11C-BU99008 uptake was observed in Mild Cognitive Impairment subjects compared to those with Alzheimer’s disease in the frontal, temporal and cingulate cortices. BPM correlations revealed that regions which showed reduced 11C-BU99008 uptake in Aβ-positive patients compared to controls, such as the temporal lobe, also showed reduced 18F-FDG uptake and grey matter volume, although the correlations with 18F-FDG uptake were not replicated in the ROI analysis. BPM analysis also revealed a regionally-dynamic relationship between astrocyte reactivity and amyloid uptake: increased amyloid load in cortical association areas of the temporal lobe and cingulate cortices was associated with reduced11C-BU99008 uptake, whilst increased amyloid uptake in primary motor and sensory areas (in which amyloid deposition occurs later) was associated with increased11C-BU99008 uptake. These novel observations add to the hypothesis that while astrocyte reactivity may be triggered by early Aβ-deposition, sustained pro-inflammatory astrocyte reactivity with greater amyloid deposition may lead to astrocyte dystrophy and amyloid-associated neuropathology such as grey matter atrophy and glucose hypometabolism, although the evidence for glucose hypometabolism here is less strong.
AAV2-VEGF-B gene therapy failed to induce angiogenesis in ischemic porcine myocardium due to inflammatory responses
Authors: Korpela Henna , Lampela Jaakko , Airaksinen Jonna , Järveläinen Niko , Siimes Satu , Valli Kaisa , Nieminen Tiina , Turunen Minttu , Grönman Maria , Saraste Antti , Knuuti Juhani , Hakulinen Mikko , Poutiainen Pekka , Kärjä Vesa , Nurro Jussi , Ylä-Herttuala Seppo
Published: February 2022

Therapeutic angiogenesis induced by gene therapy is a promising approach to treat patients suffering from severe coronary artery disease. In small experimental animals, adeno-associated viruses (AAVs) have shown good transduction efficacy and long-term transgene expression in heart muscle and other tissues. However, it has been difficult to achieve cardiac-specific angiogenic effects with AAV vectors. We tested the hypothesis whether AAV2 gene transfer (1 × 1013 vg) of vascular endothelial growth factor B (VEGF-B186) together with immunosuppressive corticosteroid treatment can induce long-term cardiac-specific therapeutic effects in the porcine ischemic heart. Gene transfers were delivered percutaneously using direct intramyocardial injections, improving targeting and avoiding direct contact with blood, thus reducing the likelihood of immediate immune reactions. After 1- and 6-month time points, the capillary area was analyzed, myocardial perfusion reserve (MPR) was measured with radiowater positron emission tomography ([15O]H2O-PET), and fluorodeoxyglucose ([18F]FDG) uptake was used to evaluate myocardial viability. Clinical chemistry and immune responses were analyzed using standard methods. After 1- and 6-month follow-up, AAV2-VEGF-B186 gene transfer failed to induce angiogenesis and improve myocardial perfusion and viability. Here, we show that inflammatory responses attenuated the therapeutic effect of AAV2 gene transfer by significantly reducing successful transduction and long-term gene expression despite the efforts to reduce the likelihood of immune reactions and the use of targeted local gene transfer methods.
Including dominance effects in the prediction model through locus-specific weights on heterozygous genotypes can greatly improve genomic predictive abilities
Authors: Liu Tianfei , Luo Chenglong , Ma Jie , Wang Yan , Shu Dingming , Qu Hao , Su Guosheng
Published: February 2022

The dominance effect is considered to be a key factor affecting complex traits. However, previous studies have shown that the improvement of the model, including the dominance effect, is usually less than 1%. This study proposes a novel genomic prediction method called CADM, which combines additive and dominance genetic effects through locus-specific weights on heterozygous genotypes. To the best of our knowledge, this is the first study of weighting dominance effects for genomic prediction. This method was applied to the analysis of chicken (511 birds) and pig (3534 animals) datasets. A 5-fold cross-validation method was used to evaluate the genomic predictive ability. The CADM model was compared with typical models considering additive and dominance genetic effects (ADM) and the model considering only additive genetic effects (AM). Based on the chicken data, using the CADM model, the genomic predictive abilities were improved for all three traits (body weight at 12th week, eviscerating percentage, and breast muscle percentage), and the average improvement in prediction accuracy was 27.1% compared with the AM model, while the ADM model was not better than the AM model. Based on the pig data, the CADM model increased the genomic predictive ability for all the three pig traits (trait names are masked, here designated as T1, T2, and T3), with an average increase of 26.3%, and the ADM model did not improve, or even slightly decreased, compared with the AM model. The results indicate that dominant genetic variation is one of the important sources of phenotypic variation, and the novel prediction model significantly improves the accuracy of genomic prediction.
Live-dead assay on unlabeled cells using phase imaging with computational specificity
Authors: Hu Chenfei , He Shenghua , Lee Young Jae , He Yuchen , Kong Edward M. , Li Hua , Anastasio Mark A. , Popescu Gabriel
Published: February 2022

Existing approaches to evaluate cell viability involve cell staining with chemical reagents. However, the step of exogenous staining makes these methods undesirable for rapid, nondestructive, and long-term investigation. Here, we present an instantaneous viability assessment of unlabeled cells using phase imaging with computation specificity. This concept utilizes deep learning techniques to compute viability markers associated with the specimen measured by label-free quantitative phase imaging. Demonstrated on different live cell cultures, the proposed method reports approximately 95% accuracy in identifying live and dead cells. The evolution of the cell dry mass and nucleus area for the labeled and unlabeled populations reveal that the chemical reagents decrease viability. The nondestructive approach presented here may find a broad range of applications, from monitoring the production of biopharmaceuticals to assessing the effectiveness of cancer treatments.
An archaellum filament composed of two alternating subunits
Authors: Gambelli Lavinia , Isupov Michail N. , Conners Rebecca , McLaren Mathew , Bellack Annett , Gold Vicki , Rachel Reinhard , Daum Bertram
Published: February 2022

Archaea use a molecular machine, called the archaellum, to swim. The archaellum consists of an ATP-powered intracellular motor that drives the rotation of an extracellular filament composed of multiple copies of proteins named archaellins. In many species, several archaellin homologs are encoded in the same operon; however, previous structural studies indicated that archaellum filaments mainly consist of only one protein species. Here, we use electron cryo-microscopy to elucidate the structure of the archaellum from Methanocaldococcus villosus at 3.08 Å resolution. The filament is composed of two alternating archaellins, suggesting that the architecture and assembly of archaella is more complex than previously thought. Moreover, we identify structural elements that may contribute to the filament’s flexibility.
Mesenchymal-epithelial crosstalk shapes intestinal regionalisation via Wnt and Shh signalling
Authors: Maimets Martti , Pedersen Marianne Terndrup , Guiu Jordi , Dreier Jes , Thodberg Malte , Antoku Yasuko , Schweiger Pawel J. , Rib Leonor , Bressan Raul Bardini , Miao Yi , Garcia K. Christopher , Sandelin Albin , Serup Palle , Jensen Kim B.
Published: February 2022

Organs are anatomically compartmentalised to cater for specialised functions. In the small intestine (SI), regionalisation enables sequential processing of food and nutrient absorption. While several studies indicate the critical importance of non-epithelial cells during development and homeostasis, the extent to which these cells contribute to regionalisation during morphogenesis remains unexplored. Here, we identify a mesenchymal-epithelial crosstalk that shapes the developing SI during late morphogenesis. We find that subepithelial mesenchymal cells are characterised by gradients of factors supporting Wnt signalling and stimulate epithelial growth in vitro. Such a gradient impacts epithelial gene expression and regional villus formation along the anterior-posterior axis of the SI. Notably, we further provide evidence that Wnt signalling directly regulates epithelial expression of Sonic Hedgehog (SHH), which, in turn, acts on mesenchymal cells to drive villi formation. Taken together our results uncover a mechanistic link between Wnt and Hedgehog signalling across different cellular compartments that is central for anterior-posterior regionalisation and correct formation of the SI.
Cryo-EM structures of human bradykinin receptor-Gq proteins complexes
Authors: Shen Jinkang , Zhang Dongqi , Fu Yao , Chen Anqi , Yang Xiaoli , Zhang Haitao
Published: February 2022

The type 2 bradykinin receptor (B2R) is a G protein-coupled receptor (GPCR) in the cardiovascular system, and the dysfunction of B2R leads to inflammation, hereditary angioedema, and pain. Bradykinin and kallidin are both endogenous peptide agonists of B2R, acting as vasodilators to protect the cardiovascular system. Here we determine two cryo-electron microscopy (cryo-EM) structures of human B2R-Gqin complex with bradykinin and kallidin at 3.0 Å and 2.9 Å resolution, respectively. The ligand-binding pocket accommodates S-shaped peptides, with aspartic acids and glutamates as an anion trap. The phenylalanines at the tail of the peptides induce significant conformational changes in the toggle switch W2836.48, the conserved PIF, DRY, and NPxxY motifs, for the B2R activation. This further induces the extensive interactions of the intracellular loops ICL2/3 and helix 8 with Gqproteins. Our structures elucidate the molecular mechanisms for the ligand binding, receptor activation, and Gqproteins coupling of B2R.
Presynaptic NMDARs on spinal nociceptor terminals state-dependently modulate synaptic transmission and pain
Authors: Xie Rou-Gang , Chu Wen-Guang , Liu Da-Lu , Wang Xu , Ma Sui-Bin , Wang Fei , Wang Fu-Dong , Lin Zhen , Wu Wen-Bin , Lu Na , Liu Ying-Ying , Han Wen-Juan , Zhang Hui , Bai Zhan-Tao , Hu San-Jue , Tao Hui-Ren , Kuner Thomas , Zhang Xu , Kuner Rohini , Wu Sheng-Xi , Luo Ceng
Published: February 2022

Postsynaptic NMDARs at spinal synapses are required for postsynaptic long-term potentiation and chronic pain. However, how presynaptic NMDARs (PreNMDARs) in spinal nociceptor terminals control presynaptic plasticity and pain hypersensitivity has remained unclear. Here we report that PreNMDARs in spinal nociceptor terminals modulate synaptic transmission in a nociceptive tone-dependent manner. PreNMDARs depresses presynaptic transmission in basal state, while paradoxically causing presynaptic potentiation upon injury. This state-dependent modulation is dependent on Ca2+ influx via PreNMDARs. Small conductance Ca2+-activated K+ (SK) channels are responsible for PreNMDARs-mediated synaptic depression. Rather, tissue inflammation induces PreNMDARs-PKG-I-dependent BDNF secretion from spinal nociceptor terminals, leading to SK channels downregulation, which in turn converts presynaptic depression to potentiation. Our findings shed light on the state-dependent characteristics of PreNMDARs in spinal nociceptor terminals on modulating nociceptive transmission and revealed a mechanism underlying state-dependent transition. Moreover, we identify PreNMDARs in spinal nociceptor terminals as key constituents of activity-dependent pain sensitization.
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
Authors: Protik Nakib H. , Li Chunhua , Pruneda Miguel , Broido David , Ordejón Pablo
Published: February 2022

is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.
Identifying schizophrenia stigma on Twitter: a proof of principle model using service user supervised machine learning
Authors: Jilka Sagar , Odoi Clarissa Mary , van Bilsen Janet , Morris Daniel , Erturk Sinan , Cummins Nicholas , Cella Matteo , Wykes Til
Published: February 2022

Stigma has negative effects on people with mental health problems by making them less likely to seek help. We develop a proof of principle service user supervised machine learning pipeline to identify stigmatising tweets reliably and understand the prevalence of public schizophrenia stigma on Twitter. A service user group advised on the machine learning model evaluation metric (fewest false negatives) and features for machine learning. We collected 13,313 public tweets on schizophrenia between January and May 2018. Two service user researchers manually identified stigma in 746 English tweets; 80% were used to train eight models, and 20% for testing. The two models with fewest false negatives were compared in two service user validation exercises, and the best model used to classify all extracted public English tweets. Tweets classed as stigmatising by service users were more negative in sentiment (t (744) = 12.02, p < 0.001 [95% CI: 0.196–0.273]). Our linear Support Vector Machine was the best performing model with fewest false negatives and higher service user validation. This model identified public stigma in 47% of English tweets (n5,676) which were more negative in sentiment (t (12,143) = 64.38, p < 0.001 [95% CI: 0.29–0.31]). Machine learning can identify stigmatising tweets at large scale, with service user involvement. Given the prevalence of stigma, there is an urgent need for education and online campaigns to reduce it. Machine learning can provide a real time metric on their success.
Neuro-adaptive augmented distributed nonlinear dynamic inversion for consensus of nonlinear agents with unknown external disturbance
Authors: Mondal Sabyasachi , Tsourdos Antonios
Published: February 2022

This paper presents a novel neuro-adaptive augmented distributed nonlinear dynamic inversion (N-DNDI) controller for consensus of nonlinear multi-agent systems in the presence of unknown external disturbance. N-DNDI is a blending of neural network and distributed nonlinear dynamic inversion (DNDI), a new consensus control technique that inherits the features of Nonlinear Dynamic Inversion (NDI) and is capable of handling the unknown external disturbance. The implementation of NDI based consensus control along with neural networks is unique in the context of multi-agent consensus. The mathematical details provided in this paper show the solid theoretical base, and simulation results prove the effectiveness of the proposed scheme.
Aerodynamic characteristics and genesis of aggregates at Sakurajima Volcano, Japan
Authors: Vecino M. C. Diaz , Rossi E. , Freret-Lorgeril V. , Fries A. , Gabellini P. , Lemus J. , Pollastri S. , Poulidis A. P. , Iguchi M. , Bonadonna C.
Published: February 2022

Aggregation of volcanic ash is known to significantly impact sedimentation from volcanic plumes. The study of particle aggregates during tephra fallout is crucial to increase our understanding of both ash aggregation and sedimentation. In this work, we describe key features of ash aggregates and ash sedimentation associated with eleven Vulcanian explosions at Sakurajima Volcano (Japan) based on state-of-the-art sampling techniques. We identified five types of aggregates of both Particle Cluster (PC) and Accretionary Pellet (AP) categories. In particular, we found that PCs and the first and third type of APs can coexist within the same eruption in rainy conditions. We also found that the aerodynamic properties of aggregates (e.g., terminal velocity and density) depend on their type. In addition, grainsize analysis revealed that characteristics of the grainsize distributions (GSDs) of tephra samples correlate with the typology of the aggregates identified. In fact, bimodal GSDs correlate with the presence of cored clusters (PC3) and liquid pellets (AP3), while unimodal GSDs correlate either with the occurrence of ash clusters (PC1) or with the large particles (coarse ash) coated by fine ash (PC2).
A highly accurate metadynamics-based Dissociation Free Energy method to calculate protein–protein and protein–ligand binding potencies
Authors: Wang Jing , Ishchenko Alexey , Zhang Wei , Razavi Asghar , Langley David
Published: February 2022

Although seeking to develop a general and accurate binding free energy calculation method for protein–protein and protein–ligand interactions has been a continuous effort for decades, only limited successes have been obtained so far. Here, we report the development of a metadynamics-based procedure that calculates Dissociation Free Energy (DFE) and its application to 19 non-congeneric protein–protein complexes and hundreds of protein–ligand complexes covering eight targets. We achieved very high correlations in comparison to experimental binding free energies for these diverse sets of systems, demonstrating the generality and accuracy of the method. Since structures of most proteins are available owing to the recent success of prediction by artificial intelligence, a general free energy method such as DFE, combined with other methods, can make structure-based drug design a widely viable and reliable solution to develop both traditional small molecule drugs and biologic drugs as well as PROTACS.
A deep learning model to detect novel pore-forming proteins
Authors: Jacob Theju , Kahn Theodore W.
Published: February 2022

Many pore-forming proteins originating from pathogenic bacteria are toxic against agricultural pests. They are the key ingredients in several pesticidal products for agricultural use, including transgenic crops. There is an urgent need to identify novel pore-forming proteins to combat development of resistance in pests to existing products, and to develop products that are effective against a broader range of pests. Existing computational methodologies to search for these proteins rely on sequence homology-based approaches. These approaches are based on similarities between protein sequences, and thus are limited in their usefulness for discovering novel proteins. In this paper, we outline a novel deep learning model trained on pore-forming proteins from the public domain. We compare different ways of encoding protein information during training, and contrast it with traditional approaches. We show that our model is capable of identifying known pore formers with no sequence similarity to the proteins used to train the model, and therefore holds promise for identifying novel pore formers.
The ACE genes in Aphelenchoides besseyi isolates and their expression correlation to the fenamiphos treatment
Authors: Hsu Jung-Kai , Weng Chia-Wei , Chen Jeremy J. W. , Chen Peichen Janet
Published: February 2022

Aphelenchoides besseyi could cause great yield losses of rice and many economically important crops. Acetylcholinesterase (AChE) inhibitors were commonly used to manage plant-parasitic nematodes. However, nematodes resistant to AChE inhibitors have been increasingly reported due to the extensive use of these chemicals. The current study was aimed to establish the correlation between fenamiphos (an AChE-inhibitor) sensitivities and acetylcholinesterase genes (ace) by analyzing two isolates of A. besseyi (designated Rl and HSF), which displayed differential sensitivities to fenamiphos. The concentrations of fenamiphos that led to the death of 50% (LD50) of Rl and HSF were 572.2 ppm and 129.4 ppm, respectively. Three ace genes were cloned from A. besseyi and sequenced. Sequence searching and phylogenic analyses revealed that AChEs of R1 and HSF shared strong similarities with those of various vertebrate and invertebrate species. Molecular docking analysis indicated that AChEs-HSF had much higher affinities to fenamiphos than AChEs-R1. Quantitative reverse transcriptase-PCR analyses revealed that expression of three ace genes were downregulated in HSF but were upregulated in Rl after exposure to 100 ppm fenamiphos for 12 h. The results indicated that the expression of the ace genes was modulated in response to fenamiphos in different nematode strains. An increased expression of the ace genes might contribute to fenamiphos-insensitivity as seen in the Rl isolate.
Effect of single tablet regimen on prescription trends for treatment-naïve patients with HIV/AIDS in Korea
Authors: Oh Kyung Sun , Seo Gi Hyeon , Choi Hee Kyoung , Han Euna
Published: February 2022

Single-tablet regimens (STRs) should be considered for patients with HIV/AIDS to increase medication compliance and improve clinical outcomes. This study compared variations in the prescription trends between STRs and multiple-tablet regimens (MTRs) for treatment-naïve patients with HIV/AIDS after the approval of the new STRs, a proxy indicator for improvement in medication adherence. The medical and pharmacy claim data were retrospectively obtained from the Health Insurance Review and Assessment service, which contains basic information on the patients’ sociodemographic characteristics and treatment information for the entire Korean population. From 2013 to 2018, a total of 6737 patients with HIV/AIDS were included. Most patients were men (92.8%, n = 6251) and insured through the National Health Insurance (95.1%, n = 6410). The mean number of pills in their antiretroviral treatment regimens decreased from 2.8 ± 1.2 in 2013 to 1.2 ± 1.0 in 2018. After the first STR (EVG/c/TDF/FTC) was approved in 2014, prescription transitions from MTR to STR were observed among more than 38% of patients. In 2018, most treatment-naïve patients were prescribed STRs (91.2%). There was a time lag for STR prescription trends in non-metropolitan hospitals compared with those in metropolitan cities. Our data provide a valuable perspective for evaluating ART regimen prescription patterns on a national scale.
Cancer as a risk factor for distress and its interactions with sociodemographic variables in the context of the first wave of the COVID-19 pandemic in Germany
Authors: Ernst Mareike , Beutel Manfred E. , Brähler Elmar
Published: February 2022

The COVID-19 pandemic poses a psychological challenge, especially for individuals with chronic illnesses. The aim of this study was to investigate associations of cancer with distress, including its interplay with further risk and protective factors. We conducted a representative survey of the German population (N = 2503, including N = 144 with a cancer diagnosis) during the first wave of the pandemic. In multiple linear and logistic regression analyses, we tested associations of cancer with depression and anxiety symptoms and suicidal ideation. We also investigated moderating effects of age, gender, income, living situation, marital status, and loneliness. Individuals with cancer were more likely to report anxiety symptoms (φ = .061), suicidal ideation (φ = .050), and loneliness (φ = .044) than other participants. In regression analyses that controlled for sociodemographic differences, cancer was still associated with anxiety symptoms. We also observed interaction effects, indicating that this relation was especially strong in men with cancer and that cancer survivors with a low income were particularly likely to report anxiety symptoms. The findings demonstrate that cancer survivors are a vulnerable group and that factors of different life domains interact in shaping well-being in the population, necessitating comprehensive risk assessment and support offers during the pandemic and beyond.
The high-intensity interval training introduced in physical education lessons decrease systole in high blood pressure adolescents
Authors: Popowczak Marek , Rokita Andrzej , Koźlenia Dawid , Domaradzki Jarosław
Published: February 2022

Increased resting blood pressure (BP) is a risk factor for many health complications. The prevalence of elevated BP is growing among adolescents. There is a need to investigate effective ways of decreasing excessive blood pressure in this age group. The study aim was to determine the effect of 10-weeks High-Intensive Interval Training (HIIT)—Tabata protocol—introduced in physical education (PE) lessons on resting blood pressure in adolescents. The sample included 52 boys aged 16.23 ± 0.33 years body height176.74 ± 6.07 (m), body weight 65.42 ± 12.51 (kg), BMI 20.89 ± 3.53 (kg/m2) and 89 girls aged 16.12 ± 0.42 years, body height 164.38 ± 6.54 (m), body weight 56.71 ± 10.23 (kg), BMI 20.93 ± 3.08 (kg/m2) from secondary school. Based on resting BP, the fractions of boys and girls with normal BP and high BP were identified and divided into experimental (EG) and control (CG) groups. EG completed a 10-weeks HIIT program (three cycles of Tabata protocol) implemented in one PE lesson during a week. The duration of the effort was 14 min. The intensity was at 75–80% of maximal heart rate. Changes in systolic and diastolic BP after the experiment were examined. The results indicated the improvement in SBP in EG with high BP compared to the rest of the groups (average reduction of 12.77 mmHg; p < 0.0001). The EG normotensive had a statistically significant higher reduction of SBP comparing CG normotensive (average decrease of 1.81 mmHG; p = 0.0089). HIIT effectively decreases BP in adolescents. Implementing HIIT in PE lessons in secondary school is recommended to improve BP parameters.
Single-center prospective study on the efficacy of nivolumab against platinum-sensitive recurrent or metastatic head and neck squamous cell carcinoma
Authors: Okamoto Isaku , Tsukahara Kiyoaki , Sato Hiroki
Published: February 2022

Nivolumab, an immune checkpoint inhibitor, is beneficial to patients with platinum-refractory recurrent or metastatic head and neck squamous cell carcinoma (R/M-HNSCC). However, platinum-sensitive R/M-HNSCC has not yet been studied. Hence, in this prospective study, we evaluated the efficacy and safety of nivolumab in patients with platinum-sensitive R/M-HNSCC. This prospective single-arm study was conducted in a single institution in Japan. Patients with platinum-sensitive R/M-HNSCC (defined as head and neck cancer that recurred or metastasized at least 6 months after platinum-based chemotherapy or chemoradiotherapy) were enrolled. The primary endpoint was overall survival (OS). The secondary endpoints were progression-free survival (PFS), overall response rate (ORR), immune-related adverse events (irAEs), and quality of life (QOL). This study was registered at the University Hospital Medical Information Network Clinical Trials Registry (UMIN000031324). Twenty-two patients with platinum-sensitive R/M-HNSCC were enrolled. The median OS was 17.4 months, and the 1-year OS rate was 73%. The median PFS was 9.6 months, 1-year PFS rate was 48%, and ORR was 36%. Sixteen irAEs were recorded in 12 patients; however, no grade 4 or 5 irAEs were observed. The QOL assessments revealed that nivolumab did not decrease the QOL of patients. Nivolumab is effective against platinum-sensitive R/M-HNSCC with acceptable safety.
Evaluating diabetic ketoacidosis via a MOF sensor for fluorescence imaging of phosphate and pH
Authors: Wang Xue , Li Jin , Zhang Wei , Li Ping , Zhang Wen , Wang Hui , Tang Bo
Published: February 2022

A composite MOF-based sensor was designed and prepared for in situ fluorescence imaging of phosphate and pH, which provides a new way to effectively evaluate the diabetic complication-ketoacidosis in the early clinical stage.
Aligning time-resolved kinetics (TAP) and surface spectroscopy (AP-XPS) for a more comprehensive understanding of ALD-derived 2D and 3D model catalysts
Authors: Redekop Evgeniy A. , Poelman Hilde , Filez Matthias , Ramachandran Ranjith K. , Dendooven Jolien , Detavernier Christophe , Marin Guy B. , Olsbye Unni , Galvita Vladimir V.
Published: February 2022

We propose a strategy for time-resolved measurements that can provide quantitatively reconciled spectroscopic (AP-XPS) and kinetic (TAP) information about catalytic reactions on tailored 2D and 3D model materials prepared via Atomic layer deposition (ALD).
Apple polyphenol extract modulates bile acid metabolism and gut microbiota by regulating the circadian rhythms in daytime-restricted high fat diet feeding C57BL/6 male mice
Authors: Cui Yuan , Yin Yan , Li Shilan , Wu Zhengli , Xie Yisha , Qian Qingfan , Yang Hao , Li Xinli
Published: February 2022

We firstly explored the regulating effects of apple polyphenol extract on disrupted circadian rhythm, BA metabolism and gut microbiota based on liver–gut–brain axis.
Out-smarting smart drug modafinil through flow chemistry
Authors: Silva-Brenes Diana V. , Emmanuel Noémie , López Mejías Vilmalí , Duconge Jorge , Vlaar Cornelis , Stelzer Torsten , Monbaliu Jean-Christophe M.
Published: February 2022

Intensified production of smart drug modafinil under continuous flow and sustainable conditions.
Correction: One-pot production of oxygenated monomers and selectively oxidized lignin from biomass based on plasma electrolysis
Authors: A Lusi , Radhakrishnan Harish , Vincent Sahayaraj Daniel , Tessonnier Jean-Philippe , Hu Hui , Bai Xianglan
Published: February 2022

Correction for ‘One-pot production of oxygenated monomers and selectively oxidized lignin from biomass based on plasma electrolysis’ by Lusi A et al., Green Chem., 2021, 23, 9109–9125, DOI: 10.1039/D1GC03315H.
Microscale investigation on interfacial slippage and detachment of ice from soft materials
Authors: Regulagadda Kartik , Gerber Julia , Schutzius Thomas M. , Poulikakos Dimos
Published: February 2022

Using confocal traction force microscopy, we investigate the ice adhesion on soft elastomeric materials at unprecedented microscopic detail during the ice removal at different ice removal rates.
One-pot synthesis of novel ligand-free tin(ii)-based hybrid metal halide perovskite quantum dots with high anti-water stability for solution-processed UVC photodetectors
Authors: Zhang Zhenheng , Yang Shengyi , Hu Jinming , Peng Hui , Li Hailong , Tang Peiyun , Jiang Yurong , Tang Libin , Zou Bingsuo
Published: February 2022

The lead-free TBASnCl3 (i.e. C16H36NSnCl3) quantum dots through one-pot synthesis at room temperature, and its potential applications in high-performance solution-processed UVC photodetectors Au/TBASnCl3/Au are demonstrated.
Atomically dispersed and oxygen deficient CuO clusters as an extremely efficient heterogeneous catalyst
Authors: Zhang Tingshi , Yang Chengkai , Li Borong , Zhang Yuanming , Zhuang Zanyong , Yu Yan
Published: February 2022

We demonstrated an appealing non-equilibrium growth model to give atomically dispersed and oxygen deficient CuO clusters as an extremely efficient heterogeneous catalyst.
A case study of the MAC (masked acyl cyanide) oxyhomologation of N,N-dibenzyl-l-phenylalaninal with anti diastereoselectivity: preparation of (2S,3S)-allophenylnorstatin esters
Authors: He Xuefeng , Buchotte Marie , Guillot Régis , Deloisy Sandrine , Aitken David J.
Published: February 2022

The three-component reaction proceeds with unhindered alcohols in good yield and high anti diastereoselectivity to give protected ester derivatives of (2S,3S)-allophenylnorstatin and provides an expedient access to the amino acid itself.
Thermoresponsive metalloprotein-based hybrid hydrogels for the reversible and highly selective removal of lead(ii) from water
Authors: Wei Tianbiao , Huang Shanqing , Hu Qingyuan , Wang Jue , Huo Zhongzhong , Zhu Tongyang , Wu Chi , Chen Hao
Published: February 2022

A thermoresponsive hybrid hydrogel PNIPAM-co-PbrRP was synthesized by incorporating peptide PbrRP into the PNIPAM network. By simply changing the temperature across LCST, it can enrich nanomolar Pb(II) from natural water samples with high efficiency.