Miracle-dz/UniFAR-FTUs huggingface dataset:
A Benchmark Open-Source Implementation of COSMO-SAC.

The COSMO-SAC modeling approach has found wide application in science as well as in a range of industries due to its good predictive capabilities. While other models for liquid phases, as for example UNIFAC, are in general more accurate than COSMO-SAC, these models typically contain many adjustable parameters and can be limited in their applicability. In contrast, the COSMO-SAC model only contains a few universal parameters and subdivides the molecular surface area into charged segments that interact with each other. In recent years, additional improvements to the construction of the sigma profiles and evaluation of activity coefficients have been made. In this work, we present a comprehensive description how to postprocess the results of a COSMO calculation through to the evaluation of thermodynamic properties. We also assembled a large database of COSMO files, consisting of 2261 compounds, freely available to academic and noncommercial users. We especially focus on the documentation of the implementation and provide the optimized source code in C++, wrappers in Python, sample sigma profiles calculated from each approach, as well as tests and validation results. The misunderstandings in the literature relating to COSMO-SAC are described and corrected. The computational efficiency of the implementation is demonstrated.
Evaluation of the Immunoprotective Potential of Recombinant Paraflagellar Rod Proteins of Trypanosoma evansi in Mice

Trypanosomosis, caused by Trypanosoma evansi, is an economically significant disease of livestock. Systematic antigenic variation by the parasite has undermined prospects for the development of a protective vaccine that targets the immunodominant surface antigens, encouraging exploration of alternatives. The paraflagellar rod (PFR), constituent proteins of the flagellum, are prominent non-variable vaccine candidates for T. evansi owing to their strategic location. Two major PFR constituent proteins, PFR1 (1770bp) and PFR2 (1800bp), were expressed using Escherichia coli. Swiss albino mice were immunized with the purified recombinant TePFR1 (89KDa) and TePFR2 (88KDa) proteins, as well as with the mix of the combined proteins at equimolar concentrations, and subsequently challenged with virulent T. evansi. The PFR-specific humoral response was assessed by ELISA. Cytometric bead-based assay was used to measure the cytokine response and flow cytometry for quantification of the cytokines. The recombinant TePFR proteins induced specific humoral responses in mice, including IgG1 followed by IgG2a and IgG2b. A balanced cytokine response induced by rTePFR 1 and 2 protein vaccination associated with extended survival and improved control of parasitemia following lethal challenge. The observation confirms the immunoprophylactic potential of the covert antigens of T. evansi.
Hyperarousal Scale: Italian Cultural Validation, Age and Gender Differences in a Nonclinical Population

Objectives. Studies on hyperarousal have increasingly developed in the last decade. Nevertheless, there are still very few valid measures of hyperarousal. The aim of the study is to verify the psychometric properties of the Italian version of the Hyperarousal Scale (H-Scale), in order to provide researchers with a valid measure for the target population. Method. The questionnaire was translated, back-translated, pre-tested, and cross-culturally adapted. Subsequently, the Italian version of the H-Scale, the Anxiety Sensitivity Index (ASI-3) and the Health Survey Questionnaire (SF-36) were administered to 982 adults, 456 males and 526 females, aged from 18 to 80 years (M = 35.61 ± 12.47). Results. Cronbach’s alpha of the translated H-Scale was 0.81. Furthermore, positive correlations with the ASI-3 and negative correlations with the SF-36 emerged. The H-Scale is also sensitive to catch age and gender differences. Conclusions. The Italian version of the H-Scale demonstrated good reliability and validity. Its sufficient discriminative and evaluative psychometric properties provide the theoretical evidence for further application in evidence-based research studies.
Genome-Wide Identification, Evolution and Expression of the Complete Set of Cytoplasmic Ribosomal Protein Genes in Nile Tilapia

Ribosomal proteins (RPs) are indispensable in ribosome biogenesis and protein synthesis, and play a crucial role in diverse developmental processes. In the present study, we carried out a comprehensive analysis of RPs in chordates and examined the expression profiles of the complete set of 92 cytoplasmic RP genes in Nile tilapia. The RP genes were randomly distributed throughout the tilapia genome. Phylogenetic and syntenic analyses revealed the existence of duplicated RP genes from 2R (RPL3, RPL7, RPL22 and RPS27) and 3R (RPL5, RPL19, RPL22, RPL41, RPLP2, RPS17, RPS19 and RPS27) in tilapia and even more from 4R in common carp and Atlantic salmon. The RP genes were found to be expressed in all tissues examined, but their expression levels differed among different tissues. Gonadal transcriptome analysis revealed that almost all RP genes were highly expressed, and their expression levels were highly variable between ovaries and testes at different developmental stages in tilapia. No sex- and stage-specific RP genes were found. Eleven RP genes displayed sexually dimorphic expression with nine higher in XY gonad and two higher in XX gonad at all stages examined, which were proved to be phenotypic sex dependent. Quantitative real-time PCR and immunohistochemistry ofRPL5b and RPL24 were performed to validate the transcriptome data. The genomic resources and expression data obtained in this study will contribute to a better understanding of RPs evolution and functions in chordates.
Magnetic Resonance Angiography of the Thoracic Vasculature: Technique and Applications

Magnetic resonance angiography (MRA) is a powerful clinical tool for evaluation of the thoracic vasculature. MRA can be performed on nearly any magnetic resonance imaging (MRI) scanner, and provides images of high diagnostic quality without the use of ionizing radiation. While computed tomographic angiography (CTA) is preferred in the evaluation of hemodynamically unstable patients, MRA represents an important tool for evaluation of the thoracic vasculature in stable patients. Contrast‐enhanced MRA is generally performed unless there is a specific contraindication, as it shortens the duration of the exam and provides images of higher diagnostic quality than noncontrast MRA. However, intravenous contrast is often not required to obtain a diagnostic evaluation for most clinical indications. Indeed, a variety of noncontrast MRA techniques are used for thoracic imaging, often in conjunction with contrast‐enhanced MRA, each of which has a differing degree of reliance on flowing blood to produce the desired vascular signal. In this article we review contrast‐enhanced MRA, with a focus on contrast agents, methods of bolus timing, and considerations in imaging acquisition. Next, we cover the mechanism of contrast, strengths, and weaknesses of various noncontrast MRA techniques. Finally, we present an approach to protocol development and review representative protocols used at our institution for a variety of thoracic applications. Further attention will be devoted to additional techniques employed to address specific clinical questions, such as delayed contrast‐enhanced imaging, provocative maneuvers, electrocardiogram and respiratory gating, and phase‐contrast imaging. The purpose of this article is to review basic techniques and methodology in thoracic MRA, discuss an approach to protocol development, and illustrate commonly encountered pathology on thoracic MRA examinations.
The Relationship between Vitamin D Levels, Injury and Muscle Function in Adolescent Dancers

Abstract Vitamin D has been shown to benefit a diverse range of health functions including muscle function. The aim of the present study was to identify serum 25(OH)D3 levels in a sample of adolescent dancers and compare them to muscle function and injury incidence. We incorporated a cross-sectional design to study 49 pre-professional male and female dancers (17±4.44 yrs, 52.1±6.72 kg, 1.63±0.07 m) in full-time training in Bazil. Serum 25[OH]D3 was analyzed by Enzyme-linked Immunosorbent Assay; quadriceps and hamstring peak torque and muscle fatigue were measured by isokinetic dynamometer at 60 and 300° s−1. Injury type and location in the previous 6-months were determined by self-report questionnaire. Participants were categorized into 2 groups: normal or insufficient/deficient (>or<30 ng/ml 25[OH]D3). Results indicated the normal serum 25[OH]D3 group had significantly lower fatigue rates than the insufficient/deficient group (p<0.05) but not for the other muscle function parameters. Fifty-seven percent of participants reported at least 1 injury. The most common were sprains (33%) and tendinopathies (19%). Injured dancers had significantly lower peak torque at 60°/s. The link between serum 25[OH]D3 and reduced muscle fatigue resistance has not been shown before, though the underlying mechanisms aren’t apparent and the link between muscular strength and injury has been previously evidenced.
The Effect of N-Acetylcysteine on Respiratory Enzymes, ADP/ATP Ratio, Glutathione Metabolism, and Nitrosative Stress in the Salivary Gland Mitochondria of Insulin Resistant Rats

This is the first study to assess the effect of N-acetylcysteine (NAC) on the mitochondrial respiratory system, as well as free radical production, glutathione metabolism, nitrosative stress, and apoptosis in the salivary gland mitochondria of rats with high-fat diet (HFD)-induced insulin resistance (IR). The study was conducted on male Wistar rats divided into four groups of 10 animals each: C (control, rats fed a standard diet containing 10.3% fat), C + NAC (rats fed a standard diet, receiving NAC intragastrically), HFD (rats fed a high-fat diet containing 59.8% fat), and HFD + NAC (rats fed HFD diet, receiving NAC intragastrically). We confirmed that 8 weeks of HFD induces systemic IR as well as disturbances in mitochondrial complexes of the parotid and submandibular glands of rats. NAC supplementation leads to a significant increase in the activity of complex I, II + III and cytochrome c oxidase (COX), and also reduces the ADP/ATP ratio compared to HFD rats. Furthermore, NAC reduces the hydrogen peroxide production/activity of pro-oxidant enzymes, increases the pool of mitochondrial glutathione, and prevents cytokine formation, apoptosis, and nitrosative damage to the mitochondria in both aforementioned salivary glands of HFD rats. To sum up, NAC supplementation enhances energy metabolism in the salivary glands of IR rats, and prevents inflammation, apoptosis, and nitrosative stress.
Affiliated Fusion Conditional Random Field for Urban UAV Image Semantic Segmentation

Unmanned aerial vehicles (UAV) have had significant progress in the last decade, which is applied to many relevant fields because of the progress of aerial image processing and the convenience to explore areas that men cannot reach. Still, as the basis of further applications such as object tracking and terrain classification, semantic image segmentation is one of the most difficult challenges in the field of computer vision. In this paper, we propose a method for urban UAV images semantic segmentation, which utilizes the geographical information of the region of interest in the form of a digital surface model (DSM). We introduce an Affiliated Fusion Conditional Random Field (AF-CRF), which combines the information of visual pictures and DSM, and a multi-scale strategy with attention to improve the segmenting results. The experiments show that the proposed structure performs better than state-of-the-art networks in multiple metrics.
Lateral Meniscus Posterior Root Lesion Influences Anterior Tibial Subluxation of the Lateral Compartment in Extension After Anterior Cruciate Ligament Injury

Background: The lateral meniscus posterior root (LMPR) lesion further decreases dynamic knee stability after anterior cruciate ligament (ACL) injury owing to the loss of the “wedge effect” maintained by the posterior horn of the lateral meniscus. However, the effect of LMPR lesions on the static tibiofemoral relationship in extension after ACL injuries is not determined. Purpose: To (1) determine the effect of LMPR lesions on anterior tibial subluxation of the lateral compartment (ATSLC) in extension in patients with ACL injuries and to (2) identify the LMPR-related factors associated with excessive ATSLC in extension. Study Design: Cohort study; Level of evidence, 3. Methods: Between January 2015 and December 2017, 405 consecutive patients with diagnosed ACL injuries who underwent primary ACL reconstructions were retrospectively reviewed. Among them, 45 patients with combined ACL injuries and LMPR lesions (ACL+LMPR group) and 51 patients with isolated ACL injuries (ACL group) were identified. Values of ATSLC in extension were measured on preoperative supine magnetic resonance imaging and classified into high grade (≥6 mm) and low grade (<6 mm). The mean ATSLC in extension and the proportion of patients with high-grade ATSLC in extension were compared between the groups by univariate analysis. In the ACL+LMPR group, predictors of high-grade ATSLC in extension—including age, sex, body mass index, affected side, cause of injury, period from injury (<12 or ≥12 weeks), LMPR lesion pattern (radial tear or root avulsion), and meniscofemoral ligament integrity (intact or impaired)—were assessed by univariate analysis and multivariate logistic regression analysis. Results: The mean ATSLC in extension in the ACL+LMPR group was significantly greater than that in the ACL group (5.6 mm vs 3.1 mm; P = .001). The proportion of patients with high-grade ATSLC in extension in the ACL+LMPR group was also significantly larger than that in the ACL group (44.4% vs 15.7%; P = .002). In addition, the root avulsion (instead of radial tear) (odds ratio, 28.750; 95% CI, 2.344-352.549; P = .009) and the period from injury ≥12 weeks (odds ratio, 17.095; 95% CI, 1.207-242.101; P = .036) were determined to be the 2 independent predictors of high-grade ATSLC in extension. However, age, sex, body mass index, affected side, cause of injury, and meniscofemoral ligament integrity were not. Conclusion: After ACL injuries, concomitant LMPR lesion further increased ATSLC in extension. Chronic LMPR avulsion was associated with high-grade ATSLC in extension.
Skin Doctor Consultations Using Mobile Teledermoscopy: Exploring Virtual Care Business Models.

Background: Technological advances have given rise to virtual health care services, resulting in a shift in how traditional health care services are being delivered. Consumers are increasingly demanding efficient access to health care information and services irrespective of time and distance, which is further driving the digitization of health care. This digital economy has created new opportunities for innovative new business models to meet the needs of these new markets. This study explores several in-use business models of virtual health care service platforms that incorporate mobile teledermoscopy (MTD) technologies. By comparing the different building blocks of these commercial ventures, we provide insights on business model choices and discuss the elements that contribute to economically sustainable and viable service offerings incorporating MTD applications. Materials and Methods: We searched the literature on teledermatology, complemented by searches using Google and other mobile app store platforms, and identified seven commercial ventures using teledermoscopy. We analyzed the building blocks of each business model by using an adapted version of Ash Maurya's Lean Canvas and Alexander Osterwalder's Business Model Canvas. Results: We identified three business elements that support the viability, sustainability, and growth of online dermatology services: developing key partnerships, clinician involvement in the design and implementation process, and managing the medico-legal risks and liabilities that are relevant for each country. Conclusions: Leveraging mobile technologies to deliver virtual health care present new business opportunities for health care providers. A better understanding of the business features associated with existing commercial ventures may increase uptake and improve financial viability of MTD applications as a complementary tool to traditional patient care models.
Quantitative FRET-FLIM-BlaM to Assess the Extent of HIV-1 Fusion in Live Cells

The first steps of human immunodeficiency virus (HIV) infection go through the engagement of HIV envelope (Env) with CD4 and coreceptors (CXCR4 or CCR5) to mediate viral membrane fusion between the virus and the host. New approaches are still needed to better define both the molecular mechanistic underpinnings of this process but also the point of fusion and its kinetics. Here, we have developed a new method able to detect and quantify HIV-1 fusion in single live cells. We present a new approach that employs fluorescence lifetime imaging microscopy (FLIM) to detect Förster resonance energy transfer (FRET) when using the β-lactamase (BlaM) assay. This novel approach allows comparing different populations of single cells regardless the concentration of CCF2-AM FRET reporter in each cell, and more importantly, is able to determine the relative amount of viruses internalized per cell. We have applied this approach in both reporter TZM-bl cells and primary T cell lymphocytes.
Adolescent hockey players’ predispositions to adopt sport and exercise behaviours: An ecological perspective

Organized sport yields many cognitive, social and physical benefits and is one of the most popular types of physical activity for children and adolescents. Despite the benefits of sports participation, a substantial proportion of adolescents fail to meet Canadian guidelines regarding physical activity. In this regard, it is relevant to understand the mechanisms underlying the adoption of various active behaviours. This study aims to identify the predisposing, enabling and reinforcing factors that potentially influence 4 categories of active behaviours using the Youth Physical Activity Promotion model (YPAP). Data was drawn from 416 male adolescent hockey players (Mage = 15.4; SD = 2) who completed a pre-validated questionnaire. Structural equation modeling and interaction analyses were performed to explain the contribution of each determinant. Findings reveal that there are different behavioural patterns based on the type of activity. The interaction between attitudes and environmental factors was a key predictor for each type of behaviour. Perceived competence was associated with more recreational activities, whereas the support of parents and coaches determined involvement in ice hockey. This study refined our understanding of physical activity participation among adolescents already involved in organized sports and emphasized the importance of considering multiple factors surrounding their environment. Several practical recommendations are made to improve young athletes’ predisposition to practice physical activity in an organized sports setting.
External and internal Load and their Effects on Professional Volleyball Training

Abstract The purpose of this study was twofold: (i) characterize the external and internal training load of professional volleyball players with a focus on intra-week changes and (ii) test the relationships between internal and external load measures. Eight male professional players (age: 23.0±5.22 yo; body mass: 84.5 ± 7.58 kg; height: 193.0±9.71 cm; BMI: 22.0±0.02 kg/m2) were monitored daily over 15 weeks. The monitoring process included both internal (rate of perceived exertion [RPE] and session-RPE [s-RPE]) and external load variables, which were measured by an inertial measurement unit. Results revealed that, within-week variations revealed that RPE was significantly higher during MD-2 (d=0.59) and MD-3 (d=0.56) than MD-1. A significantly higher number of jumps was observed on MD-2 than MD-1 (d=0.69). Considering the relationships between internal and external load measures, small positive correlations were found between RPE and the number of jumps (r=0.17) and between s-RPE and the number of jumps (r=0.49). In conclusion, a tapering strategy was observed on the day before a match, as internal and external loads decreased. Both internal and external load measures are necessary to provide an accurate perception of the impact of training stimuli on players.
Bioorthogonal Labeling Reveals Different Expression of Glycans in Mouse Hippocampal Neuron Cultures during Their Development

The expression of different glycans at the cell surface dictates cell interactions with their environment and other cells, being crucial for the cell fate. The development of the central nervous system is associated with tremendous changes in the cell glycome that is tightly regulated. Herein, we have employed bioorthogonal Cu-free click chemistry to image temporal distribution of different glycans in live mouse hippocampal neurons during their maturation in vitro. We show development-dependent glycan patterns with increased fucose and decreased mannose expression at the end of the maturation process. We also demonstrate that this approach is biocompatible and does not affect glycan transport although it relies on an administration of modified glycans. The applicability of this strategy to tissue sections unlocks new opportunities to study the glycan dynamics under more complex physiological conditions.
Changes in Microbial Community Structures under Reclaimed Water Replenishment Conditions

Using reclaimed water as a resource for landscape water replenishment may alleviate the major problems of water resource shortages and water environment pollution. However, the safety of the reclaimed water and the risk of eutrophication caused by the reclaimed water replenishment are unclear to the public and to the research community. This study aimed to reveal the differences between natural water and reclaimed water and to discuss the rationality of reclaimed water replenishment from the perspective of microorganisms. The microbial community structures in natural water, reclaimed water and natural biofilms were analyzed, and the community succession was clarified along the ecological niches, water resources, fluidity and time using 16S rRNA gene amplicon sequencing. Primary biofilms without the original community were added to study the formation of microbial community structures under reclaimed water acclimation. The results showed that the difference caused by ecological niches was more than those caused by the fluidity of water and different water resources. No significant difference caused by the addition of reclaimed water was found in the microbial diversity and community structure. Based on the results of microbial analysis, reclaimed water replenishment is a feasible solution that can be used for supplying river water.