Miracle-dz/UniFAR-FTUs huggingface dataset:
Strategic resources for assessing PFAS ecological risks at AFFF sites

The use of aqueous film forming foam (AFFF) in the United States has caused concern about the potential effects of per‐ and polyfluoroalkyl substances (PFAS) on ecological resources. Moreover, the limited availability of scientific information and a lack of guidance have collectively resulted in significant challenges for ecological risk assessors supporting site‐specific investigations and management decisions at PFAS‐impacted sites. To address these needs, the environmental science and technology program of the Department of Defense (DoD), the Strategic Environmental Research and Development Program (SERDP), began funding four desktop review projects in 2018. Project teams were tasked with developing strategic guidance for assessing ecological risk at AFFF‐impacted DoD sites. The projects focused specifically on ecological risk assessment practices for threatened and endangered (T&E) species; however, the recommendations and approaches presented in the projects are also applicable and adaptable to common species. The present review provides risk assessors and site managers an overview of how the resources provided in these projects can support ecological‐risk‐based management decisions at AFFF and other PFAS‐impacted sites. Additionally, we synthesize perspectives offered by the four projects on a path forward for PFAS ecological risk assessment, including research needs that we recommend should be prioritized by the scientific community. Integr Environ Assess Manag 2021;17:746–752. © 2021 SETAC
Stability of volatile organic compounds in sorbent tubes following SARS-CoV-2 inactivation procedures

COVID-19 is a highly transmissible respiratory illness that has rapidly spread all over the world causing more than 115 million cases and 2.5 million deaths. Most epidemiological projections estimate that the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) virus causing the infection will circulate in the next few years and raise enormous economic and social issues. COVID-19 has a dramatic impact on health care systems and patient management, and is delaying or stopping breath research activities due to the risk of infection to the operators following contact with patients, potentially infected samples or contaminated equipment. In this scenario, we investigated whether virus inactivation procedures, based on a thermal treatment (60 °C for 1 h) or storage of tubes at room temperature for 72 h, could be used to allow the routine breath analysis workflow to carry on with an optimal level of safety during the pandemic. Tests were carried out using dry and humid gaseous samples containing about 100 representative chemicals found in exhaled breath and ambient air. Samples were collected in commercially available sorbent tubes, i.e. Tenax GR and a combination of Tenax TA, Carbograph 1TD and Carboxen 1003. Our results showed that all compounds were stable at room temperature up to 72 h and that sample humidity was the key factor affecting the stability of the compounds upon thermal treatment. Tenax GR-based sorbent tubes were less impacted by the thermal treatment, showing variations in the range 20%–30% for most target analytes. A significant loss of aldehydes and sulphur compounds was observed using carbon molecular sieve-based tubes. In this case, a dry purge step before inactivation at 60 °C significantly reduced the loss of the target analytes, whose variations were comparable to the method variability. Finally, a breath analysis workflow including a SARS-CoV-2 inactivation treatment is proposed.
Evaluating the effects of microparticle addition on mycelial morphology, natural yellow pigments productivity, and key genes regulation in submerged fermentation of Monascus purpureus

Morphology plays an important role in fungal fermentation and secondary metabolites biosynthesis. One novel technique, microparticle‐enhanced cultivation was successfully utilized to control the morphology of Monascus purpureus precisely and enhance the yield of yellow pigments. The production of yellow pigments increased to 554.2 U/ml when 4 g/L 5000 mesh talc added at 24 h. Field emission scanning electron microscope observation indicated that the actual effect depends on the properties of microparticle. Sharp‐edged microparticles showed better stimulatory effects than smooth, round‐shaped ones. Particle size analysis, scanning electron microscope, and cell integrity evaluation proved obvious morphological changes were induced by talc addition, including smaller mycelial size, rougher hyphae, and decreased cell integrity. Furthermore, the expression levels of MrpigG, MrpigD, MrpigE, and MrpigH were significantly upregulated by the addition of talc. It indicated that the microparticle could not only affect the mycelial morphology, but also influence the expression levels of key genes in biosynthetic pathway of Monascus yellow pigments.
Anterior Cingulate Cortex Lesions Abolish Budget Effects on Effort-Based Decision-Making in Rat Consumers

Demand theory can be applied to analyze how animal consumers change their selection of commodities in response to changes in commodity prices, given budget constraints. Previous work has shown that demand elasticities in rats differed between uncompensated budget conditions in which the budget available to be spent on the commodities (e.g., the finite number of discrete operants to “purchase” rewards in two-alternative fixed-ratio schedules) was kept constant, and compensated budget conditions in which the budget was adjusted so that consumers could potentially continue to obtain the original reward bundles. Here, we hypothesized that rat anterior cingulate cortex (ACC) was necessary to produce this budget effect on demand elasticities. We applied excitotoxic or sham lesions to ACC in rats performing an effort task in which the prices of liquid vanilla or chocolate rewards (the effort required to obtain rewards) and the budget (the total number of operants) was manipulated. When reward prices changed, and the budget was compensated, all rats adjusted their demand for chocolate and vanilla accordingly. In sham-lesioned rats, changes in demand were even more pronounced when the budget was not compensated for the price changes. By contrast, ACC-lesioned animals did not show this additional budget effect. An in-depth comparison of the rats' choice patterns showed that, unlike sham rats, ACC-lesioned animals failed to maximize session-bundle utility after price/budget changes, revealing deficits in higher-order choice-strategy adaptations. Our results suggest a novel role of ACC in considering purchasing power during complex cost-benefit value computations. SIGNIFICANCE STATEMENT Anterior cingulate cortex (ACC) is important for allocating effort in cost-benefit calculations in animals and humans. Economic theory prescribes that the value of the costs in cost-benefit analyses not only depends on the net nominal costs required to purchase a reward, but also on the available budget resources, i.e., on the budget's “purchasing value. ” We asked whether ACC, a region implicated in effort-based decision-making and reward comparisons, is required for computing the value of effort relative to a budget constraint. Applying demand theory to describe rat choices in a rodent effort allocation task with varying effort prices and budgets, we show that ACC integrity was necessary for computing purchasing power, a core variable in economic choice theory.
Reduced early fearful face processing during perceptual distraction in high trait anxious participants.

Fearful facial expressions are prioritized across different stages of information processing as reflected by early, mid-latency, and late components of event-related brain potentials (ERP). Trait anxiety has been proposed to modulate these responses, but it is yet unclear how such modulations depend on feature-based attention. In this preregistered study (N = 80), we investigated the effects of trait anxiety on ERP differences between fearful and neutral faces across three different tasks. Participants had to discriminate either the orientation of lines overlaid onto the faces, the gender of the face, or the emotional expression, thus increasing attention to emotionally relevant facial features across the tasks. Fearful versus neutral faces elicited increased P1 and N170 amplitudes across tasks and potentiated amplitudes when attention was directed to faces (early posterior negativity [EPN]) or the expression (EPN and late positive potential). Higher trait anxiety was related to smaller EPN differences between fearful and neutral faces during the perceptual discrimination task. This early relationship suggests reduced instead of amplified processing of fearful faces for high trait anxious participants under perceptual distraction.
Patients with head and neck cancer treated with radiotherapy: Their experiences after 6 months of prophylactic tooth extractions and temporary removable dentures

The impact of dental occlusion on the experiences of head and neck cancer patients and their oral, social and psychological functioning has been sparsely investigated. There is a lack of knowledge regarding the experience of tooth loss and dentures among patients treated for head and neck cancer. The aim of this study was to describe the experiences of head and neck cancer patients of prophylactic tooth extractions and temporary removable dentures, 6 months after radiotherapy treatment.
Liquid crystalline assemblies of ordered gold nanorods

Gold nanorods have been prepared in aqueous solution using a seed-mediated growth approach in the presence of surfactant. We observe the formation of liquid crystalline phases in concentrated solutions of high aspect ratio (13–18) gold nanorods by polarizing microscopy, transmission electron microscopy, and small angle X-ray scattering. These phases, which are stable up to 200 °C, exhibit concentration-dependent orientational order.
Crystal structure of DL‐Tryptophan at 173K

The crystal structure of pure DL‐tryptophan has been determined at 173 K, using large but thin plate formed crystals of C11H12N2O2, which were grown by cooling down a saturated solution of DL‐tryptophan in isopropanole / formic acid. The crystals are monoclinic, space group P 21/c, with the unit cell constants: a = 18.899(2), b = 5.7445(6), c = 9.309(1) Å, β = 101.776(2), V = 989.4(4) , Dcalc = 1.371, Z = 4, F(000) = 432, λ(MoKα) = 0.71073 Å, μ = 0.096 mm‐1. The crystal structure was solved by direct methods and refined by full‐matrix least squares to a final R‐factor = 4.03 % with 3343 unique reflections of which 2104 were observed. The molecule is zwitterionic in the crystal with the protonated amino group and the carboxylate group in unusual conformations with respect to the indole ring system compared to other tryptophan derivatives. A D‐ and L‐ molecular pair forms a dimer by N – H … O hydrogen bonds via a crystallographic inversion center. The dimers are linked by further N – H … O hydrogen bonds to form a head to head bilayer arrangement of the molecules in the crystal lattice. Except for weak van der Waals contacts there is no relation between indole tails of neighboured bilayers. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Enhanced Cycling Stability of Rechargeable Li–O2 Batteries Using High‐Concentration Electrolytes

The stability of electrolytes against highly reactive, reduced oxygen species is crucial for the development of rechargeable Li–O2 batteries. In this work, the effect of lithium salt concentration in 1,2‐dimethoxyethane (DME)‐based electrolytes on the cycling stability of Li–O2 batteries is investigated systematically. Cells with highly concentrated electrolyte demonstrate greatly enhanced cycling stability under both full discharge/charge (2.0–4.5 V vs Li/Li+) and the capacity‐limited (at 1000 mAh g−1) conditions. These cells also exhibit much less reaction residue on the charged air‐electrode surface and much less corrosion of the Li‐metal anode. Density functional theory calculations are used to calculate molecular orbital energies of the electrolyte components and Gibbs activation energy barriers for the superoxide radical anion in the DME solvent and Li+–(DME) n solvates. In a highly concentrated electrolyte, all DME molecules are coordinated with salt cations, and the C–H bond scission of the DME molecule becomes more difficult. Therefore, the decomposition of the highly concentrated electrolyte can be mitigated, and both air cathodes and Li‐metal anodes exhibit much better reversibility, resulting in improved cyclability of Li–O2 batteries.
Antifungal activity of amino-alcohols based cationic surfactants and in silico, homology modeling, docking and molecular dynamics studies against lanosterol 14-α-demethylase enzyme

Abstract Fungi are being responsible for causing serious infections in humans and animals. The opportunistic microorganisms provoke environmental contaminations in health and storage facilities to represent a serious concern to health security. The present work investigates the antifungal activity of two amino-alcohols based cationic surfactants such as C n EtOH, C n PrOH (with n = 14 and 16 are the carbon numbers of alkyl chain and EtOH = Ethanol and PrOH = Propanol) against a collection of different Candida species (Candida tropicalis, Candida albicans, Candida auris, Cyberlindnera jadinii, Candida parapsilosis, Candida glabrata and Candida rugosa) respectively. The amino-alcohols based cationic surfactants exhibited good antifungal activity against all Candida strains tested with minimum inhibitory concentrations (MIC) ranging from 0.002 to 0.30 mM. The MIC evaluation shows an increase as a function of the hydrophobicity of all inhibitors against the majority of the Candida strains tested. The different location of the alcoholic OH function in the polar head shows the influence on the availability of N+ responsible for electrostatic interactions with the candidate’s cell walls, which remains a very important step in the mode of action of quaternary ammonium cationic surfactants. Hence, a 3D structure of lanosterol 14-α-demethylase enzyme from C. auris was constructed by homology modeling using an online SWISS-MODEL server. The predicted model was analyzed by serval servers. Furthermore, a molecular docking study was carried out to better understand the binding mechanism of lanosterol homologous protein with surfactant ligands. Then, the docked complexes lanosterol–surfactants were refined by the molecular dynamic simulation to analyze their interaction behavior during the simulation. Communicated by Ramaswamy H. Sarma
Development of Martini 2.2 parameters for N-glycans: A case study of the HIV-1 Env glycoprotein dynamics.

N-linked glycans are ubiquitous in nature and play key roles in biology. For example, glycosylation of pathogenic proteins is a common immune evasive mechanism, hampering the development of successful vaccines. Due to their chemical variability and complex dynamics, an accurate molecular understanding of glycans is still limited by the lack of effective resolution of current experimental approaches. Here, we have developed and implemented a reductive model based on the popular Martini 2.2 coarse grained force field for to the computational study of N-glycosylation. We used the HIV-1 Env as a direct applied example of a highly glycosylated protein. Our results indicate that the model not only reproduces many observables in very good agreement with a fully atomistic force field, but it can be extended to study large amount of glycosylation variants, a fundamental property which can aid in the development of drugs and vaccines.
MR spectroscopic imaging at 3 T and outcomes in surgical epilepsy

For the spectroscopic assessment of brain disorders that require large‐volume coverage, the requirements of RF performance and field homogeneity are high. For epilepsy, this is also challenging given the inter‐patient variation in location, severity and subtlety of anatomical identification and its tendency to involve the temporal region. We apply a targeted method to examine the utility of large‐volume MR spectroscopic imaging (MRSI) in surgical epilepsy patients, implementing a two‐step acquisition, comprised of a 3D acquisition to cover the fronto‐parietal regions, and a contiguous parallel two‐slice Hadamard‐encoded acquisition to cover the temporal‐occipital region, both with TR/TE = 2000/40 ms and matched acquisition times. With restricted (static, first/second‐order) B0 shimming in their respective regions, the Cramér‐Rao lower bounds for creatine from the temporal lobe two‐slice Hadamard and frontal‐parietal 3D acquisition are 8.1 ± 2.2% and 6.3 ± 1.9% respectively. The datasets are combined to provide a total 60 mm axial coverage over the frontal, parietal and superior temporal to middle temporal‐occipital regions. We applied these acquisitions at a nominal 400 mm3 voxel resolution in n = 27 pre‐surgical epilepsy patients and n = 20 controls. In controls, 86.6 ± 3.2% voxels with at least 50% tissue (white + gray matter, excluding CSF) survived spectral quality inclusion criteria. Since all patients were clinically followed for at least 1 year after surgery, seizure frequency outcome was available for all. The MRSI measurements of the total fractional metabolic dysfunction (characterized by the Cr/NAA metric) in FreeSurfer MRI gray matter segmented regions, in the patients compared with the controls, exhibited a significant Spearman correlation with post‐surgical outcome. This finding suggests that a larger burden of metabolic dysfunction is seen in patients with poorer post‐surgical seizure control.
Poor Sleep Quality Predicts Decline in Physical Health Functioning in Patients with Coronary Heart Disease and Moderating Role of Social Support

Abstract Although sleep problems are common among patients with coronary heart disease (CHD), there is a lack of prospective research examining its influence on health consequences over time. This study investigated whether poor sleep quality predicted patients’ decline in physical health functioning over 6 months and whether social support buffered its detrimental effect. Participants were 185 patients with CHD, who completed measures of sleep, psychosocial characteristics, and physical health functioning at baseline and 6 months. Hierarchical regression analyses were conducted to examine whether global sleep index and its subscales, including sleep efficiency, perceived sleep quality, and daily disturbances (sleep disturbances and daytime dysfunction), predicted the decline of physical health functioning at 6 months. Social support was examined for its moderating effect in buffering the negative influence of poor sleep quality on physical health functioning over 6 months. Findings showed that poorer global sleep index, especially subscales of daily disturbances and lower sleep efficiency, significantly predicted greater decline of physical health functioning at 6 months, even after adjusting for covariates, including baseline functioning and depression. Moreover, social support was found to buffer the detrimental impact of poor sleep quality, especially low sleep efficiency, on 6-month physical health functioning. Findings suggest that improving sleep quality for patients with CHD may be promising to facilitate their long-term health maintenance.
Highly Pathogenic Avian Influenza Clade 2.3.4.4 Subtype H5N6 Viruses Isolated from Wild Whooper Swans, Mongolia, 2020

We identified clade 2.3. 4.4 highly pathogenic avian influenza A(H5N6) viruses from whooper swans (Cygnus cygnus) found dead in Mongolia. The identification of these infections in wild birds in this area is of concern because of the potential for virus dissemination during fall migration.
Effect of raw and fermented pomegranate pomace on performance, antioxidant activity, intestinal microbiota and morphology in broiler chickens

ABSTRACT The present study was conducted to investigate the effects of raw (PP) and fermented pomegranate pomace (FP) on performance, antioxidant activity, caecal microbiota and ileal morphology in broiler chickens. A total of 175 male broiler chicks were allocated to five treatment groups with five replicates and seven birds per replicate in a completely randomised design. Dietary treatments included a soy-corn based diet (control), diets supplemented with PP at 5 (5PP) and 10 g/kg (10PP), and diets supplemented with FP at 5 (5FP) and 10 g/kg (10FP). Dietary PP and FP did not change the body weight and feed conversion ratio. Moreover, dietary PP and FP did not alter the serum glutathione peroxidase, superoxide dismutase, and catalase levels but decreased malondialdehyde (p < 0.05) in breast meat. Caecal Clostridium perfringens count was decreased in broiler chickens of groups 10PP, 5FP and 10FP (p < 0.05). However, PP and FP had detrimental effects on the ileum morphology of broiler chicks. The villus height was decreased in the 10PP, 5FP and 10FP groups compared with the control group (p < 0.01). Crypt depth was higher in the 5PP and 10FP groups than control and 10PP groups (p < 0.01). The villus height to crypt depth ratio was also decreased in 5PP, 5FP, and 10FP groups (p < 0.01). These results suggest that PP and FP have the potential to be used in broiler diets as antioxidant and antimicrobial agents. However, detailed studies should be conducted to investigate the underlying reasons for the detrimental effects on ileal morphology.
Maternal hydronephrosis in pregnant women without ureteral stones and characteristics of symptomatic cases who need treatment: A single-center prospective study with 1026 pregnant women.

PURPOSE The aim of this study is to determine the proportion of maternal hydronephrosis and symptomatic cases requiring treatment in pregnant women without ureteral stones and the characteristics of these cases. MATERIALS AND METHODS Between February 2018 and April 2019, all pregnant women followed for pregnancy in obstetrics and outpatient policlinic were evaluated prospectively. Maternal hydronephrosis rate, degree of hydronephrosis and side, symptomatic hydronephrosis rate, maximum renal anteroposterior diameter of renal pelvis and visual analogue scale were detected. Symptomatic patients were treated conservatively or surgically. Findings in both treatment groups were analyzed by t-test or Chi-squared test. Pearson or Spermean's tests were used for correlation analyzes. RESULTS A total of 1026 pregnant women aged 18-45 (27.7 ± 5.2 years) were followed prospectively. The rate of maternal hydronephrosis was 28.7% and the rate of symptomatic hydronephrosis was 4.7%. Of the patients with symptomatic hydronephrosis, 73.4% (3.5% of total) were treated conservatively and 26.5% (1.3% of total) were treated surgically. There was a positive correlation between hydronephrosis and gestational week (p < 0.001), visual analogue scale (p < 0.001) and hematuria (p < 0.05). There was a negative correlation between hydronephrosis and maternal age (p < 0.05) and number of pregnancies (p < 0,001). The anteroposterior diameter of renal pelvis (p < 0.001), visual analogue scale (p < 0.05) and fetal body weight values (p < 0.05) on the right side were higher in the surgical treatment group than the conservative group. CONCLUSIONS The majority of cases with maternal hydronephrosis in pregnant women without ureteral stones are asymptomatic. Most symptomatic cases can also be treated conservatively. In cases requiring surgical treatment (1.3%), fetal body weight, visual analogue scale and anteroposterior renal pelvis diameter are higher.