Miracle-dz/UniFAR-FTUs huggingface dataset:
Revised Atomic Charges for OPLS Force Field Model of Poly(Ethylene Oxide): Benchmarks and Applications in Polymer Electrolyte

Poly(ethylene oxide) (PEO)-based polymers are common hosts in solid polymer electrolytes (SPEs) for high-power energy devices. Molecular simulations have provided valuable molecular insights into structures and ion transport mechanisms of PEO-based SPEs. The calculation of thermodynamic and kinetic properties rely crucially on the dependability of the molecular force fields describing inter- and intra-molecular interactions with the target system. In this work, we reparametrized atomic partial charges for the widely applied optimized potentials for liquid simulations (OPLS) force field of PEO. The revised OPLS force field, OPLSR, improves the calculations of density, thermal expansion coefficient, and the phase transition of the PEO system. In particular, OPLSR greatly enhances the accuracy of the calculated dielectric constant of PEO, which is critical for simulating polymer electrolytes. The reparameterization method was further applied to SPE system of PEO/LiTFSI with O:Li ratio of 16:1. Based on the reparametrized partial charges, we applied separate charge-scaling factors for PEO and Li salts. The charge-rescaled OPLSR model significantly improves the resulting kinetics of Li+ transport while maintaining the accurate description of coordination structures within PEO-based SPE. The proposed OPLSR force field can benefit the future simulation studies of SPE systems.
Artificial Tumor Microenvironments in Neuroblastoma

Simple Summary Children with high-risk neuroblastoma have limited therapeutic options poor survival rates. The neuroblastoma tumor microenvironment contributes the lack of response to many interventions so innovative methods are needed to study the effects of the tumor microenvironment on new therapies. In this manuscript, we review the current literature related to the components of the tumor microenvironment and to the use of three-dimensional printing as modality to study cancer. This review highlights the potential for using three-dimensional printing to create an artificial tumor microenvironment in the presence of neuroblastoma to provide improved preclinical testing of novel therapies. Abstract In the quest to advance neuroblastoma therapeutics, there is a need to have a deeper understanding of the tumor microenvironment (TME). From extracellular matrix proteins to tumor associated macrophages, the TME is a robust and diverse network functioning in symbiosis with the solid tumor. Herein, we review the major components of the TME including the extracellular matrix, cytokines, immune cells, and vasculature that support a more aggressive neuroblastoma phenotype and encumber current therapeutic interventions. Contemporary treatments for neuroblastoma are the result of traditional two-dimensional culture studies and in vivo models that have been translated to clinical trials. These pre-clinical studies are costly, time consuming, and neglect the study of cofounding factors such as the contributions of the TME. Three-dimensional (3D) bioprinting has become a novel approach to studying adult cancers and is just now incorporating portions of the TME and advancing to study pediatric solid. We review the methods of 3D bioprinting, how researchers have included TME pieces into the prints, and highlight present studies using neuroblastoma. Ultimately, incorporating the elements of the TME that affect neuroblastoma responses to therapy will improve the development of innovative and novel treatments. The use of 3D bioprinting to achieve this aim will prove useful in developing optimal therapies for children with neuroblastoma.
OSCAR: An Optimized Scheduling Cell Allocation Algorithm for Convergecast in IEEE 802.15.4e TSCH Networks

Today’s wireless sensor networks expect to receive increasingly more data from different sources. The Time Slotted Channel Hopping (TSCH) protocol defined in the IEEE 802.15. 4-2015 version of the IEEE 802.15. 4 standard plays a crucial role in reducing latency and minimizing energy consumption. In the case of convergecast traffic, nodes close to the root have consistently heavy traffic and suffer from severe network congestion problems. In this paper, we propose OSCAR, an novel autonomous scheduling TSCH cell allocation algorithm based on Orchestra. This new design differs from Orchestra by allocating slots according to the location of the node relative to the root. The goal of this algorithm is to allocate slots to nodes according to their needs. This algorithm manages the number of timeslots allocated to each node using the value of the rank described by the RPL routing protocol. The goal is that the closer the node is to the root, the more slots it gets in order to maximize the transmission opportunities. To avoid overconsumption, OSCAR sets up a mechanism to adjust the radio duty cycle of each node by reducing the slots allocated to inactive nodes regardless of their position in the network. We implement OSCAR on Contiki-ng and evaluate its performance by both simulations and experimentation. The performance assessment of OSCAR shows that it outperforms Orchestra on the average latency and reliability, without significantly increasing the average duty cycle, especially when the traffic load is high.
Psychological Profile in Female Cyclists and Its Relationship with Age, Training Parameters, Sport Performance, and Injury Incidence

Previous studies have highlighted the importance of psychology on sports performance and its relationship with the incidence of sport injuries. The objectives of the present investigation were: (1) to analyze the psychological profile of female cyclists as a function of age, training parameters, sport performance, and injuries suffered and (2) to design a model to predict their psychological profile. Sixty-one female cyclists participated in the study. Differences were found as a function of a competitive category for team cohesion (F = 5.035; p = 0.002), sport level effect on performance evaluation (F = 5.030; p = 0.004) and team cohesion (F = 64.706; p = 0.000), the effect of having reached the podium in the last competition on performance evaluation (t = 2.087; p = 0.041) and motivation (t = 4.035; p = 0.000), and injury severity on stress management (F = 6.204; p = 0.008). The factors that affected the psychological profile of the female cyclists the most, in addition to the independent psychological parameters, were the number of podiums in the last year and the years of cycling experience. In conclusion, there is an interaction between the psychological profile, sociodemographic variables, training, performance, and injuries suffered in female cyclists.
Saliva Is a Valid Alternative to Nasopharyngeal Swab in Chemiluminescence-Based Assay for Detection of SARS-CoV-2 Antigen

Diagnostic methods based on SARS-CoV-2 antigens detection are a promising alternative to SARS-CoV-2 RNA amplification. We evaluated the automated chemiluminescence-based Lumipulse® G SARS-CoV-2 Ag assay on saliva samples, using Simplexa™ COVID-19 Direct assay as a reference test. Analytical performance was established on a pool of healthy donors’ saliva samples spiked with the 2019-nCoV/Italy-INMI1 isolate, whereas clinical performance was assessed on fresh saliva specimens collected from hospitalized patients with suspect or confirmed COVID-19 diagnosis. The limit of detection (LOD) was 0.65 Log TCID50/mL, corresponding to 18,197 copies/mL of SARS-CoV-2 RNA. Antigen concentrations and SARS-CoV-2 RNA were highly correlated (r = 0.99; p < 0.0001). Substantial agreement (80.3%) and significant correlation (r = −0.675; p = 0.0006) were observed between Lumipulse® G assay results and Ct values on clinical samples, with 52.4% sensitivity and specificity 94.1%. Sensitivity exceeded 90.0% when calculated on samples with Ct < 25, and specificity was 100% when excluding samples from recovered patients with previous COVID-19 diagnosis. Overall, chemiluminescence-based antigen assay may be reliably applied to saliva samples to identify individuals with high viral loads, more likely to transmit the virus. However, the low positive predictive value in a context of low SARS-CoV-2 prevalence underscores the need for confirmatory testing in SARS-CoV-2 antigen-positive cases.
Sex Difference in the Association between Physical Activity and All-Cause Mortality in Ambulatory Patients with Chronic Kidney Disease

(1) Background: The purpose of this article was to investigate the association between self-reported physical activity (PA) and all-cause mortality in ambulatory patients with chronic kidney disease (CKD), stage 4–5 including maintenance dialysis. (2) Methods: Ambulatory patients with CKD (eGFR < 30 mL/min/1.73 m2) with conservative treatment or chronic dialysis were included. PA was assessed using the Saltin–Grimby Physical Activity Level Scale. A Cox proportional hazards regression model––adjusted for age, sex, plasma–albumin, body mass index, socioeconomic status, and treatment––was applied. (3) Results: Participants (n = 374) were followed 39 ± 15 months from entry to death or censoring. Throughout the study period of 39 months, 156 deaths (42%) were registered. Regarding physical activity, 128 (34%) of the participants were inactive, 212 (57%) were moderately active, and 34 (9%) were highly or vigorously active. Moderate PA was associated with a decreased mortality risk in women (n = 150) compared to inactivity (HR 0.27 (0.15; 0.51), p < 0.001), whereas a high/vigorous level of PA was not significantly associated with mortality risk compared to inactivity. In men (n = 224), the associations between PA levels and mortality risk were not significant. (4) Conclusions: Moderate PA was associated with reduced all-cause mortality in ambulatory women with stage 4–5 CKD with or without maintenance dialysis treatment. Physical activity was not significantly associated with mortality in men.
Insights into Terminal Sterilization Processes of Nanoparticles for Biomedical Applications

Nanoparticles possess a huge potential to be employed in numerous biomedical purposes; their applications may include drug delivery systems, gene therapy, and tissue engineering. However, the in vivo use in biomedical applications requires that nanoparticles exhibit sterility. Thus, diverse sterilization techniques have been developed to remove or destroy microbial contamination. The main sterilization methods include sterile filtration, autoclaving, ionizing radiation, and nonionizing radiation. Nonetheless, the sterilization processes can alter the stability, zeta potential, average particle size, and polydispersity index of diverse types of nanoparticles, depending on their composition. Thus, these methods may produce unwanted effects on the nanoparticles’ characteristics, affecting their safety and efficacy. Moreover, each sterilization method possesses advantages and drawbacks; thus, the suitable method’s choice depends on diverse factors such as the formulation’s characteristics, batch volume, available methods, and desired application. In this article, we describe the current sterilization methods of nanoparticles. Moreover, we discuss the advantages and drawbacks of these methods, pointing out the changes in nanoparticles’ biological and physicochemical characteristics after sterilization. Our main objective was to offer a comprehensive overview of terminal sterilization processes of nanoparticles for biomedical applications.
Ultrasensitive Strain Sensor Based on Pre-Generated Crack Networks Using Ag Nanoparticles/Single-Walled Carbon Nanotube (SWCNT) Hybrid Fillers and a Polyester Woven Elastic Band

Flexible strain sensors are receiving a great deal of interest owing to their prospective applications in monitoring various human activities. Among various efforts to enhance the sensitivity of strain sensors, pre-crack generation has been well explored for elastic polymers but rarely on textile substrates. Herein, a highly sensitive textile-based strain sensor was fabricated via a dip-coat-stretch approach: a polyester woven elastic band was dipped into ink containing single-walled carbon nanotubes coated with silver paste and pre-stretched to generate prebuilt cracks on the surface. Our sensor demonstrated outstanding sensitivity (a gauge factor of up to 3550 within a strain range of 1.5–5%), high stability and durability, and low hysteresis. The high performance of this sensor is attributable to the excellent elasticity and woven structure of the fabric substrate, effectively generating and propagating the prebuilt cracks. The strain sensor integrated into firefighting gloves detected detailed finger angles and cyclic finger motions, demonstrating its capability for subtle human motion monitoring. It is also noteworthy that this novel strategy is a very quick, straightforward, and scalable method of fabricating strain sensors, which is extremely beneficial for practical applications.
Bis(trifluoromethylsulfonyl)imide Ionic Liquids Applied for Fine-Tuning the Cure Characteristics and Performance of Natural Rubber Composites

The goal of this work was to apply ionic liquids (ILs) with bis(trifluoromethylsulfonyl)imide anion (TFSI) for fine-tuning the cure characteristics and physico-chemical properties of elastomer composites based on a biodegradable natural rubber (NR) matrix. ILs with TFSI anion and different cations, such as alkylpyrrolidinium, alkylammonium, and alkylsulfonium cations, were applied to increase the efficiency of sulfur vulcanization and to improve the performance of NR composites. Thus, the influence of ILs on the vulcanization of NR compounds, as well as crosslink density and physical properties of NR vulcanizates, including tensile properties, thermal stability, and resistance to thermo-oxidative aging was explored. The activity of ILs seems to be strongly dependent on their cation. Pyrrolidinium and ammonium ILs effectively supported the vulcanization, reducing the optimal vulcanization time and temperature of NR compounds and increasing the crosslink density of the vulcanizates. Consequently, vulcanizates with these ILs exhibited higher tensile strength than the benchmark without IL. On the other hand, sulfonium ILs reduced the torque increment owing to the lower crosslinking degree of elastomer but significantly improved the resistance of NR composites to thermo-oxidation. Thus, TFSI ILs can be used to align the curing behavior and performance of NR composites for particular applications.
High School Composition and Health Outcomes in Adulthood: A Cohort Study

Background: A multitude of empirical evidence documents links between education and health, but this focuses primarily on educational attainment and not on characteristics of the school setting. Little is known about the extent to which aggregate characteristics of the school setting, such as student body demographics, are associated with adult health outcomes. Methods: We use the U.S. nationally representative National Longitudinal Survey of Youth 1979 cohort to statistically assess the association between two different measures of high school student composition (socioeconomic composition, racial/ethnic composition) and two different health outcomes at age 40 (self-rated health and obesity). Results: After adjusting for confounders, high school socioeconomic composition, but not racial/ethnic composition, was weakly associated with both obesity and worse self-rated health at age 40. However, after adding adult educational attainment to the model, only the association between high school socioeconomic composition and obesity remained statistically significant. Conclusions: Future research should explore possible mechanisms and also if findings are similar across other populations and in other school contexts. These results suggest that education policies that seek to break the link between socioeconomic composition and negative outcomes remain important but may have few spillover effects onto health.
“East” in Europe—Health Dimension through the Lens of the UK Daily Mail and Statistical Facts

The study concerns the relationship between health and geopolitics in the United Kingdom (UK). To demonstrate this relationship, we examined the subject and tone of articles published in the popular media (on the example of tabloid the Daily Mail) in 2006–2020 concerning health and medical care, and the health and health care practice of Eastern European immigrants belonging to and not belonging to the European Union (EU). There was an increase in media criticism of the behaviour of immigrants in the years 2014–2017, in the period around the referendum in favour of the UK leaving the EU (Brexit). Attention was drawn to the media’s use of a Belief in a Zero-Sum Game (BZSG) narrative at that time. On both sides, “hosts” and the “guests”, a progressive anomy process was observed, degrading the behaviour of individuals and social groups.
Novel and Potent Small Molecules against Melanoma Harboring BRAF Class I/II/III Mutants for Overcoming Drug Resistance

Melanoma accounts for the majority of skin cancer deaths. About 50% of all melanomas are associated with BRAF mutations. BRAF mutations are classified into three classes with regard to dependency on RAF dimerization and RAS signaling. The most frequently occurring class I BRAF V600 mutations are sensitive to vemurafenib whereas class II and class III mutants, non-V600 BRAF mutants are resistant to vemurafenib. Herein we report six pyrimido[4,5-d]pyrimidin-2-one derivatives possessing highly potent anti-proliferative activities on melanoma cells harboring BRAF class I/II/III mutants. Novel and most potent derivative, SIJ1777, possesses not only two-digit nanomolar potency but also 2 to 14-fold enhanced anti-proliferative activities compared with reference compound, GNF-7 against melanoma cells (SK-MEL-2, SK-MEL-28, A375, WM3670, WM3629). Moreover, SIJ1777 substantially inhibits the activation of MEK, ERK, and AKT and remarkably induces apoptosis and significantly blocks migration, invasion, and anchorage-independent growth of melanoma cells harboring BRAF class I/II/II mutations while both vemurafenib and PLX8394 have little to no effects on melanoma cells expressing BRAF class II/III mutations. Taken together, our six GNF-7 derivatives exhibit highly potent activities against melanoma cells harboring class I/II/III BRAF mutations compared with vemurafenib as well as PLX8394.
The ATF two-frequency correlation reflectometer

The Advanced Toroidal Facility (ATF) density fluctuation reflectometer system consists of two individual reflectometers operating in the 30- to 40-GHz band. Each reflectometer consists of a tunable microwave source and a quadrature phase detector connected to the same antenna system. This arrangement allows two-frequency operation along the same radial chord for radial coherence measurements. The technique used in making radial coherence measurements is discussed and the results of such experiments are given. Initial experiments have shown high coherence when the frequencies of the two reflectometers are tuned close together and a clear loss of coherence as the radial separation of the cutoff layers is increased by increasing the frequency separation of the two reflectometers. Recent results have shown that local measurements of density fluctuations in plasmas with electron cyclotron heating (ECH) are possible and that detailed structure can be seen in the fluctuation spectra. In addition, radial correlation lengths have been found to be from 0.5 to 1.0 cm in ECH plasmas, with some frequency structures having correlation lengths up to 3 cm. In plasmas with neutral beam injection (NBI), the radial correlation lengths in the edge region have been found to be approximately 0.1--0.2 cm. 4 figs.
Synthesis and characterization of an injectable and self-curing poly(methyl methacrylate) cement functionalized with a biomimetic chitosan–poly(vinyl alcohol)/nano-sized hydroxyapatite/silver hydrogel

Injected bone substitutes (IBSs) have become increasingly attractive in the field of tissue engineering due to their patient convenience, easy administration as well as minimally invasive procedure for tissue repair. To develop a novel and smart IBS with desirable properties for future in vivo bone regenerative, nano-sized hydroxyapatite (Nano-HA) or antibacterial Ag+, or a combination of them, was initially loaded into a chitosan–poly(vinyl alcohol) (CS–PVA) thermo-sensitive hydrogel. Then the functionalized hydrogel was mixed with PMMA to optimize the final bulk behaviors of the PMMA cement. Finally, the physicochemical properties, anti-bacterial activity, biomineralization ability, and mechanical property changes under simulated physiological conditions of the cements were tested by a type K thermocouple, scanning electron microscopy (SEM), X-ray diffraction (XRD), micro-computed tomography (μ-CT), X-ray photoelectron spectroscopy (XPS), calcium ion test kit and mechanical compression tests. The results showed that the CS–PVA thermo-sensitive hydrogel decreased the Tmax, prolonged the working time, created irregular pores and led to appropriate mechanical properties of the cements. Nano-HA particles induced better mineralization capacity of the cements without acting negatively on the mechanical properties. Ag+ incorporation remarkably enhanced the anti-bacterial activity of the cements for prevention of post-operative infection. Ultimately, such results suggested the injectable and multi-functional cement with p-PMMA/CS–PVA/Nano-HA/Ag+ combination would hold strong promise for future bone reconstruction applications.
WLFC: Write Less in Flash-based Cache

Flash-based disk caches, for example Bcache and Flashcache, has gained tremendous popularity in industry in the last decade because of its low energy consumption, non-volatile nature and high I/O speed. But these cache systems have a worse write performance than the read performance because of the asymmetric I/O costs and the the internal GC mechanism. In addition to the performance issues, since the NAND flash is a type of EEPROM device, the lifespan is also limited by the Program/Erase (P/E) cycles. So how to improve the performance and the lifespan of flash-based caches in write-intensive scenarios has always been a hot issue. Benefiting from Open-Channel SSDs (OCSSDs), we propose a write-friendly flash-based disk cache system, which is called WLFC (Write Less in the Flash-based Cache). In WLFC, a strictly sequential writing method is used to minimize the write amplification. A new replacement algorithm for the write buffer is designed to minimize the erase count caused by the evicting. And a new data layout strategy is designed to minimize the metadata size persisted in SSDs. As a result, the Over-Provisioned (OP) space is completely removed, the erase count of the flash is greatly reduced, and the metadata size is 1/10 or less than that in BCache. Even with a small amount of metadata, the data consistency after the crash is still guaranteed. Compared with the existing mechanism, WLFC brings a 7%-80% reduction in write latency, a 1.07*-4.5* increment in write throughput, and a 50%-88.9% reduction in erase count, with a moderate overhead in read performance.