Miracle-dz/UniFAR-FTUs huggingface dataset:
Understanding Hypervelocity Sampling of Biosignatures in Space Missions

The atomic-scale fragmentation processes involved in molecules undergoing hypervelocity impacts (HVIs; defined as >3 km/s) are challenging to investigate via experiments and still not well understood. This is particularly relevant for the consistency of biosignals from small-molecular-weight neutral organic molecules obtained during solar system robotic missions sampling atmospheres and plumes at hypervelocities. Experimental measurements to replicate HVI effects on neutral molecules are challenging, both in terms of accelerating uncharged species and isolating the multiple transition states over very rapid timescales (<1 ps). Nonequilibrium first-principles-based simulations extend the range of what is possible with experiments. We report on high-fidelity simulations of the fragmentation of small organic biosignature molecules over the range v = 1−12 km/s, and demonstrate that the fragmentation fraction is a sensitive function of velocity, impact angle, molecular structure, impact surface material, and the presence of surrounding ice shells. Furthermore, we generate interpretable fragmentation pathways and spectra for velocity values above the fragmentation thresholds and reveal how organic molecules encased in ice grains, as would likely be the case for those in “ocean worlds,” are preserved at even higher velocities than bare molecules. Our results place ideal spacecraft encounter velocities between 3 and 5 km/s for bare amino and fatty acids and within 4–6 km/s for the same species encased in ice grains and predict the onset of organic fragmentation in ice grains at >5 km/s, both consistent with recent experiments exploring HVI effects using impact-induced ionization and analysis via mass spectrometry and from the analysis of Enceladus organics in Cassini Data. From nanometer-sized ice Ih clusters, we establish that HVI energy is dissipated by ice casings through thermal resistance to the impact shock wave and that an upper fragmentation velocity limit exists at which ultimately any organic contents will be cleaved by the surrounding ice—this provides a fundamental path to characterize micrometer-sized ice grains. Altogether, these results provide quantifiable insights to bracket future instrument design and mission parameters.
Nonsteroidal ecdysone receptor agonists use a water channel for binding to the ecdysone receptor complex EcR/USP

The ecdysone receptor (EcR) possesses the remarkable capacity to adapt structurally to different types of ligands. EcR binds ecdysteroids, including 20-hydroxyecdysone (20E), as well as nonsteroidal synthetic agonists such as insecticidal dibenzoylhydrazines (DBHs). Here, we report the crystal structures of the ligand-binding domains of Heliothis virescens EcR/USP bound to the DBH agonist BYI09181 and to the imidazole-type compound BYI08346. The region delineated by helices H7 and H10 opens up to tightly fit a phenyl ring of the ligands to an extent that depends on the bulkiness of ring substituent. In the structure of 20E-bound EcR, this part of the ligand-binding pocket (LBP) contains a channel filled by water molecules that form an intricate hydrogen bond network between 20E and LBP. The water channel present in the nuclear receptor bound to its natural hormone acts as a critical molecular adaptation spring used to accommodate synthetic agonists inside its binding cavity.
Compression treatment in acute symptomatic proximal deep venous thrombosis – Results of a worldwide survey

Objectives The aim of this study was to illustrate how compression is performed worldwide in proximal DVT and if compression management has changed recently. Methods A global online survey, consisting of 36 questions, was used. The survey was solicited from membership lists of Union Internationale de Phlébologie (UIP) membership societies. For differences between the continents in comparison to Western Europe odds ratios and 95% Confidence Intervals (95%CI) where calculated. Results We received 626 answers from 41 countries. Compression is routinely used in proximal DVT in all regions (82.8%). 81.4% start compression immediately after diagnosis. In the acute phase of DVT reduction of pain and swelling (91.7%) and PTS prevention (66.2%) are the main reasons for compression. 33.2% recently changed their compression management with 43.5% starting compression earlier and 7.0% later. Conclusions Compression is still used routinely in proximal DVT in addition to anticoagulation. The changes in international guidelines towards the non-routine use of compression in proximal DVT have not caused significant changes in DVT management.
Effects of exercise modality and intensity on the CD4 count in people with HIV: a systematic review and meta-analysis

ABSTRACT The purpose of this study was to assess the effect of training modality and exercise intensity on the modulation of lymphocytes CD4 count in people living with HIV (PLWH). A search for randomised controlled trials was performed using five databases (PubMed/Medline, Cochrane, LILACS, Scielo and CAPES). Meta-analyses of mean differences (MD) were conducted using a random-effects model to compare the effects of training modality and intensity on CD4 count. The CD4 count comparing physical training vs. control group (MD of CD4 was 54.58 cell/ml³ [CI 95% 15.58–93.59], p =< 0.01). In according to the subgroup analysis, only aerobic exercise has proved to have a significant effect on CD4 (MD 79.91 cell/ml³ [CI 95% 19.30–140.52], p =< 0.01). When exercise intensities were stratified, only intense training proved to have a significant effect on CD4 (MD 64.87 cell/ml³ [CI 95% 15.79–113.95], p =< 0.01). In meta-regression analysis showed that the aerobic training, as well, high the intensity training were predictors significant to the improvement of CD4 (p =< 0.01). Exercise training is an important strategy to assist in the treatment of PLWH. The aerobic training modality and the high intensity training were able to promote improve the modulation of CD4 count chronically in PLWH.
A One-Pot Approach to Hierarchically Nanoporous Titania Hollow Microspheres with High Photocatalytic Activity

A simple one-step template method for the fabrication of crystalline titania (TiO2) hollow microspheres, based on template-directed deposition and in situ template-sacrificial dissolution, is developed in pure water by using SiO2 microspheres as templates and TiF4 as the precursor at 60 °C. The wall thickness and size of the TiO2 hollow spheres can be controlled by adjusting the concentration of the precursor TiF4 and the size of the SiO2 spheres, respectively. The prepared TiO2 hollow spheres exhibit hierarchically nanoporous structures and a high photocatalytic activity. This hierarchically micromeso-macrostructured TiO2 hollow microspheres should find various potential applications in photocatalysis, catalysis, solar cells, and separation and purification processes.
Preparation of Calcium-Strontium Apatite through Mechanochemical Method

The formation of a calcium-strontium apatite solid solution precursor via mechanochemical method was described. The precursor is formed by a process of ball-milling of a slurry consisting of a mixture of the starting materials; CaHPO4·2H2O, CaCO3, SrHPO4 and Sr(OH)4·8H2O in a zirconia pot mill for 24 h in the presence of water at room temperature over the entire Ca/(Ca+Sr) compositional range. Calcium-stontium apatite precursor obtained from ball-milling began to change to calcium-stontium apatite upon heating at temperature over 500 °C.
Impaired regenerative capacity and senescence‐associated secretory phenotype in mesenchymal stromal cells from samples of patients with aseptic joint arthroplasty loosening

Aseptic loosening of total hip and knee joint replacements is the most common indication for revision surgery after primary hip and knee arthroplasty. Research suggests that exposure and uptake of wear by mesenchymal stromal cells (MSC) and macrophages results in the secretion of proinflammatory cytokines and local osteolysis, but also impaired cell viability and regenerative capacity of MSC. Therefore, this in vitro study compared the regenerative and differentiation capacity of MSC derived from patients undergoing primary total hip arthroplasty (MSCprim) to MSC derived from patients undergoing revision surgery after aseptic loosening of total hip and knee joint implants (MSCrev). Regenerative capacity was examined by measuring the cumulative population doubling (CPD) in addition to the number of passages until cells stopped proliferating. Osteogenesis and adipogenesis in monolayer cultures were assessed using histological stainings. Furthermore, RT‐PCR was performed to evaluate the relative expression of osteogenic and adipogenic marker genes as well as the expression of markers for a senescence‐associated secretory phenotype (SASP). MSCrev possessed a limited regenerative capacity in comparison to MSCprim. Interestingly, MSCrev also showed an impaired osteogenic and adipogenic differentiation capacity compared to MSCprim and displayed a SASP early after isolation. Whether this is the cause or the consequence of the aseptic loosening of total joint implants remains unclear. Future research should focus on the identification of specific cell markers on MSCprim, which may influence complication rates such as aseptic loosening of total joint arthroplasty to further individualize and optimize total joint arthroplasty.
Glucocorticoid use and risk of first and recurrent venous thromboembolism: self‐controlled case‐series and cohort study

Glucocorticoid treatment increases venous thromboembolism (VTE) risk. Whether this is due to the medication or the underlying disease, or affects the risk of VTE recurrence, has been difficult to determine. The aim of our present study was to quantify the risk for first and recurrent VTE associated with oral glucocorticoids use, considering the underlying disease. A total of 2547 patients with VTE from the Multiple Environmental and Genetic Assessment of Risk Factors for Venous Thrombosis (MEGA) study were linked to the Dutch Pharmaceutical Statistics register. The risk of first VTE during periods of exposure with oral glucocorticoids was estimated by the self‐controlled case series method and that of recurrent VTE was examined in a cohort design. The incidence rate ratio (IRR) of first VTE in the period of glucocorticoid treatment was 3·51 [95% confidence interval (CI) 2·55–4·80]. This IRR was 2·53 (95% CI 1·10–5·72) in the week before treatment started, 5·28 (95% CI 2·89–9·53) in the first 7 days of treatment, remained elevated afterwards and decreased to 1·55 (95% CI 0·85–3·12) after 6 months, as compared to unexposed periods. The hazard ratio for recurrence was 2·72 (95% CI 1·64–4·78) in treatment periods as compared with no treatment. The increased risk of VTE associated with oral glucocorticoid treatment is due to a combined effect of the treatment and the underlying disease, remaining high during the first months of prescription.
Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations

Abstract The viral particle, SARS-CoV-2 is responsible for causing the epidemic of Coronavirus disease 2019 (COVID-19). To combat this situation, numerous strategies are being thought for either creating its antidote, vaccine, or agents that can prevent its infection. For enabling research on these strategies, several target proteins are identified where, Spike (S) protein is of great potential. S-protein interacts with human angiotensin-converting-enzyme-2 (ACE2) for entering the cell. S-protein is a large protein and a portion of it designated as a receptor-binding domain (RBD) is the key region that interacts with ACE2, following to which the viral membrane fuses with the alveolar membrane to enter the human cell. The hypothesis is to identify molecules from the pool of anticancer phytochemicals as a lead possessing the ability to interact and mask the amino acids of RBD, making them unavailable to form associations with ACE2. Such a molecule is termed as ‘fusion inhibitor’. We hypothesized to identify fusion inhibitors from the NPACT library of anticancer phytochemicals. For this, all the molecules from the NPACT were screened using molecular docking, the five top hits (Theaflavin, Ginkgetin, Ursolic acid, Silymarin and Spirosolane) were analyzed for essential Pharmacophore features and their ADMET profiles were studied following to which the best two hits were further analyzed for their interaction with RBD using Molecular Dynamics (MD) simulation. Binding free energy calculations were performed using MM/GBSA, proving these phytochemicals containing anticancer properties to serve as fusion inhibitors. Communicated by Ramaswamy H. Sarma
Emotion Recognition Deficits in the Differential Diagnosis of Amnestic Mild Cognitive Impairment: A Cognitive Marker for the Limbic-Predominant Phenotype

Abstract Objective: Late-onset amnestic mild cognitive impairment (aMCI) with long disease course and slow progression has been recently recognized as a possible phenotypical expression of a limbic-predominant neurodegenerative disorder. Basic emotion recognition ability crucially depending on temporo-limbic integrity is supposed to be impaired in this group of MCI subjects presenting a selective vulnerability of medio-temporal and limbic regions. However, no study specifically investigated this issue. Methods: Hereby, we enrolled 30 aMCI with a biomarker-based diagnosis of Alzheimer’s disease (i.e., aMCI-AD, n = 16) or a biomarker evidence of selective medio-temporal and limbic degeneration (aMCI-mTLD, n = 14). Ekman-60 Faces Test (Ek-60F) was administered to each subject, comparing the performance with that of 20 healthy controls (HCs). Results: aMCI-mTLD subjects showed significantly lower Ek-60F global scores compared to HC (p = 0.001), whose performance was comparable to aMCI-AD. Fear (p = 0.02), surprise (p = 0.005), and anger (p = 0.01) recognition deficits characterized the aMCI-mTLD performance. Fear recognition scores were significantly lower in aMCI-mTLD compared to aMCI-AD (p = 0.04), while no differences were found in other emotions. Conclusions: Impaired social cognition, suggested by defective performance in emotion recognition tasks, may be a useful cognitive marker to detect limbic-predominant aMCI subjects among the heterogeneous aMCI population.
What health policy makers need to know about mismatches between public perceptions of disease risk, prevalence and severity: a national survey

Abstract Objectives The aim of this study was to assess people’s perceptions of their personal risk, population prevalence and perceived severity in relation to three key health conditions (cancer, heart disease and hearing loss), gauge the size of any misperceptions, and identify correlates of such misperceptions. Design This study was a cross-sectional survey. Study sample A total of 10,401 adults representative of the UK population were participated in the study. Results Clear majorities of people incorrectly believe that they are at greater personal risk of cancer (>75%), that cancer is more prevalent in the population (>50%) and that cancer is more disabling (>65%), than either heart disease or hearing loss. In turn, people consistently regard their personal risk of hearing loss, the population prevalence of hearing loss and the severity of hearing loss as lower than either cancer or heart disease. Multiple regression analyses showed inconsistent patterns of relationships between people’s beliefs, sociodemographic characteristics and their health behaviours. Conclusions Accuracy in beliefs about cancer, heart disease and hearing loss is low, and the relationships between these beliefs, their potential antecedents and consequences are complex. Policy makers should ensure close adherence to evidence or risk-making decisions that are costly both in financial terms and in terms of suboptimal population subjective well-being.
Yield, Nutrient Uptake, and Quality of Stevia as Affected by Organic Sources of Nutrient

A field experiment was conducted during 2008 and 2009 at the Council of Scientific and Industrial Research-Institute of Himalayan Bioresource Technology, Palampur, India, to study the effect of organic sources of nutrient on yield, nutrient uptake, fertility status of soil, and quality of stevia crop in the western Himalayan region. The experiment comprised eight different combinations of organic manure [farmyard manure (FYM), vermicompost (VC), and apple pomace manure (AP)]. Total leaf dry biomass increased by 149% over the control with application of VC 1.5 t ha−1 + AP 5 t ha−1. Application of organic manures enhanced organic carbon and available nutrient status of soil more than the control. Nitrogen (N) and phosphorus (P) content in stem were significantly affected by the application of organic manures over the control. Stevia plants supplied with FYM 10 t ha−1 + AP 2.5 t ha−1 recorded more total glycoside than other treatments. Stevioside yield (kg ha−1) was greater with application of FYM 10 t ha−1 + AP 2.5 t ha−1.
Low abundance of Mfn2 protein correlates with reduced mitochondria‐SR juxtaposition and mitochondrial cristae density in human men skeletal muscle: Examining organelle measurements from TEM images

The role of mitofusin 2 (Mfn2) in the regulation of skeletal muscle (SM) mitochondria‐sarcoplasmic (SR) juxtaposition, mitochondrial morphology, mitochondrial cristae density (MCD), and SM quality has not been studied in humans. In in vitro studies, whether Mfn2 increases or decreases mitochondria‐SR juxtaposition remains controversial. Transmission electron microscopy (TEM) images are commonly used to measure the organelle juxtaposition, but the measurements are performed “by‐hand,” thus potentially leading to between‐rater differences. The purposes of this study were to: (1) examine the repeatability and reproducibility of mitochondrial‐SR juxtaposition measurement from TEM images of human SM between three raters with different experience and (2) compare the mitochondrial‐SR juxtaposition, mitochondrial morphology, MCD (stereological‐method), and SM quality (cross‐sectional area [CSA] and the maximum voluntary contraction [MVC]) between subjects with high abundance (Mfn2‐HA; n = 6) and low abundance (Mfn2‐LA; n = 6) of Mfn2 protein. The mitochondria‐SR juxtaposition had moderate repeatability and reproducibility, with the most experienced raters showing the best values. There were no differences between Mfn2‐HA and Mfn2‐LA groups in mitochondrial size, distance from mitochondria to SR, CSA, or MVC. Nevertheless, the Mfn2‐LA group showed lower mitochondria‐SR interaction, MCD, and VO2max. In conclusion, mitochondrial‐SR juxtaposition measurement depends on the experience of the rater, and Mfn2 protein seems to play a role in the metabolic control of human men SM, by regulating the mitochondria‐SR interaction.
Cost-effectiveness of telerehabilitation in patients with heart failure in Poland: an analysis based on the results of the Telerehabilitation in Heart Failure Patients (TELEREH-HF) randomized clinical trial.

BACKGROUND TELEREH-HF study showed a statistically significant improvement in the tertiary outcomes i.e. New York Heart Association (NYHA) class after a 9 week follow-up, consistent with telerehabilitation-related benefit in quality of life (QoL) measured by the 36-Item Short Form questionnaire (SF-36). AIM We analyzed the cost-effectiveness of hybrid telerehabilitation compared to standard care in heart failure patients in the Polish setting using findings from the TELEREH-HF trial. METHODS Cost-utility analysis was conducted from a public payer (Polish National Health Fund) perspective. The quality-adjusted life year (QALY) measure was based on QoL, as survival benefit was not confirmed in the TELEREH-HF. Utility values were estimated based on NYHA improvement and a systematic review of NYHA-specific utility values. Alternatively, SF-36 results were translated into utility values. Telerehabilitation costs covered 8 weeks, 5 days/week, at a daily cost of 74 PLN. Standard care costs resulted from extra in-patient and out-patient rehabilitation costs incurred for selected patients. A lifetime horizon was adopted, with an estimated average survival time of 3.9 years based on 2 years TELEREH-HF follow up and subsequent literature-derived prognosis. RESULTS Base case analysis yielded a 0.044 and 0.027 gain in QALY for the NYHA- and SF-36-based approach, corresponding to a cost per QALY of 58.7 and 96 thousand PLN, respectively. Sensitivity analysis confirmed that the cost per QALY value was likely below the official cost-effectiveness threshold in Poland. CONCLUSIONS The use of telerehabilitation was found cost-effective in Poland, i.e., the clinical benefits justify the additional costs.
Risk Factors for Severe Outcomes in Patients With Systemic Vasculitis and COVID‐19: A Binational, Registry‐Based Cohort Study

COVID‐19 is a novel infectious disease with a broad spectrum of clinical severity. Patients with systemic vasculitis have an increased risk of serious infections and may be at risk of severe outcomes following COVID‐19. We undertook this study to establish the risk factors for severe COVID‐19 outcomes in these patients, including the impact of immunosuppressive therapies.
Clinical analysis of CAD-CAM milled and printed complete dentures using computerized occlusal force analyser.

BACKGROUND Digital complete dentures (CDs) by computer-aided designing and computer-aided manufacturing (CAD-CAM) techniques (milling and three-dimensional (3-D) printing) have been evaluated clinically and provided satisfactory results. But clinical studies assessing occlusal forces by digital dentures are lacking. OBJECTIVES To compare the occlusal force parameters in complete dentures (CDs) fabricated by milling, 3-D printing and conventional techniques having 3 commonly used occlusal schemes, using computerized occlusal force analysis system (Tech-Scan III- T-Scan III). METHODS A total of 45 CDs were fabricated for 5 patients. Nine sets of CDs were made for each patient and were divided into 3 groups: Conventional CDs (CCD), Milled CDs (MCD), and 3-D printed CDs (3-DP CD). The CDs in each group were further divided into 3 sub-groups based on occlusion schemes - bilateral balanced (BBO), lingualized (LO) and mono plane (MP). Occlusal force analysis [percentage (%) of occlusal force applied on the right and left sides of the arch difference between them, centralization of forces and % of maximum occlusal/bite force] was done using computerized occlusal analysis system (T-Scan III) at the time of denture insertion. Univariate regression analysis and logistic regression analysis were performed (p< 0.05). RESULTS The intergroup comparison of force distribution on right and left side in CDs fabricated by various techniques showed insignificant differences (p> 0.05) but statistically significant differences (p< 0.01) were found in Right - Left side force difference, maximum bite force % and centralization of forces. The maximum force difference on right and left side was observed CCD with MO (37.48 ± 1.03 N) and maximum occlusal-bite force % was observed for 3-DPCD with LO (95.40 ± 1.30 N). In comparison to 3-DP CD, the chances of centre of force out of ellipse (centralization of forces) was 3.36 and 2.15 times more in CCD and MCD techniques made CDs respectively. CONCLUSIONS The occlusal parameters in CDs were affected by the fabrication techniques and occlusal schemes of CDs. The digital CDs retain adjusted occlusal schemes better and 3-DP CDs with BBO and LO occlusal schemes provided centralization of forces, better distribution and high maximum occlusal force % respectively.