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The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT). We identify several types of structural defects and find that most have a local character limited to the single CDW site, with single exception which effectively behaves as a dopant, leading to band bending and affecting multiple neighboring sites. While only one type of defect can be observed by STM topographic imaging, all defects are easily resolved by local density of states (LDOS) mapping with STS. We correlate atomically-resolved STM periodicity of defect-free 1T-TaS2 to top sulfur atoms and introduce tiling of the surface using equiangular hexagon. DFT calculations (with included Coulomb interactions) are used to investigate the electronic structure by introducing sulfur vacancy or substituting sulfur with oxygen. The sulfur vacancy is characterized by metallic properties and is identified as an origin of one of observed experimentally defects. Whereas in the case of the latter, the oxidation of 1T-TaS2 is found to result in the loss of magnetic properties expected in defect-free material.

Previous pre-clinical studies demonstrated a promising role of alpha-type peroxisome proliferator-activated receptors (PPARα) agonists in decreasing nicotine self-administration and nicotine-seeking behavior in animals. Our goal was to investigate the potential of gemfibrozil, a PPARα agonist, on reducing tobacco smoking in humans. This was a double-blind, placebo-controlled, crossover study evaluating the effects of gemfibrozil (1200 mg/day) on smoking in 27 treatment-seeking smokers. The study had two 2-week phases separated by a washout period of at least 1 week. In each phase and after 1 week on medication, participants underwent a lab session where cue reactivity and forced choice paradigms were conducted. Physiological responses and self-reported craving were monitored during the presentation of smoking and neutral cues. In addition, two types of cigarettes were used in the forced choice paradigms: the Nicotinized cigarettes (Nic) and the Denicotinized cigarettes (Denic). The goal of the forced choice was to calculate the percentage of choice of Nic cigarettes while taking gemfibrozil or placebo. The number of quit days was calculated during the two quit attempts weeks (one while taking gemfibrozil and one while taking placebo) of the study. There were no significant differences between gemfibrozil and placebo groups in the percentage of choice of Nic cigarettes, the cue-reactivity (both physiological and subjective measures), or in the number of days of abstinence. Although preclinical studies with PPAR α agonists showed promising results, this preliminary study did not demonstrate positive effect of gemfibrozil on tobacco use and cessation indices.

Transcranial direct current stimulation (tDCS) could be a side-effect-free alternative to psychostimulants in attention-deficit/hyperactivity disorder (ADHD). Although there is limited evidence for clinical and cognitive effects, most studies were small, single-session and stimulated left dorsolateral prefrontal cortex (dlPFC). No sham-controlled study has stimulated the right inferior frontal cortex (rIFC), which is the most consistently under-functioning region in ADHD, with multiple anodal-tDCS sessions combined with cognitive training (CT) to enhance effects. Thus, we investigated the clinical and cognitive effects of multi-session anodal-tDCS over rIFC combined with CT in double-blind, randomised, sham-controlled trial (RCT, ISRCTN48265228). Fifty boys with ADHD (10-18 years) received 15 weekday sessions of anodal- or sham-tDCS over rIFC combined with CT (20 min, 1 mA). ANCOVA, adjusting for baseline measures, age and medication status, tested group differences in clinical and ADHD-relevant executive functions at posttreatment and after 6 months. ADHD-Rating Scale, Conners ADHD Index and adverse effects were significantly lower at post-treatment after sham relative to anodal tDCS. No other effects were significant. This rigorous and largest RCT of tDCS in adolescent boys with ADHD found no evidence of improved ADHD symptoms or cognitive performance following multi-session anodal tDCS over rIFC combined with CT. These findings extend limited meta-analytic evidence of cognitive and clinical effects in ADHD after 1-5 tDCS sessions over mainly left dlPFC. Given that tDCS is commercially and clinically available, the findings are important as they suggest that rIFC stimulation may not be indicated as a neurotherapy for cognitive or clinical remediation for ADHD.

Two-dimensional (2D) Dirac states with linear dispersion have been observed in graphene and on the surface of topological insulators. 2D Dirac states discovered so far are exclusively pinned at high-symmetry points of the Brillouin zone, for example, surface Dirac states at Γ ¯ in topological insulators Bi 2 Se(Te) 3 and Dirac cones at K and K ′ points in graphene. The low-energy dispersion of those Dirac states are isotropic due to the constraints of crystal symmetries. In this work, we report the observation of novel 2D Dirac states in antimony atomic layers with phosphorene structure. The Dirac states in the antimony films are located at generic momentum points. This unpinned nature enables versatile ways such as lattice strains to control the locations of the Dirac points in momentum space. In addition, dispersions around the unpinned Dirac points are highly anisotropic due to the reduced symmetry of generic momentum points. The exotic properties of unpinned Dirac states make antimony atomic layers a new type of 2D Dirac semimetals that are distinct from graphene. In graphene and on the surfaces of many topological insulators, the Dirac cones are pinned to high symmetry points in reciprocal space. Here, the authors report that the Dirac cones in atomically-thin Sb layers occur at generic reciprocal-space points which can be tuned by lattice strain.

BackgroundChoice of postcesarean delivery analgesic protocol may improve pain experience and reduce analgesic requirements.MethodsCesarean delivery patients were randomly assigned either to choose their postcesarean delivery analgesia protocol or to have no choice and receive routine care. Choices were low (50 μg intrathecal morphine), medium (identical to routine care: 150 μg intrathecal morphine), or high (300 μg intrathecal morphine with 600 mg oral gabapentin). All groups received scheduled acetaminophen and ibuprofen. The primary outcome was oxycodone requirements 0–48 hours postdelivery in those offered versus not offered a choice.ResultsOf 160 women enrolled, 120 were offered a choice and 40 were not offered a choice. There was no difference in oxycodone requirements or pain associated with choice, but those who had a choice expressed more satisfaction than those who did not have a choice (mean (95% CI) difference 5% (0% to 10 %), p=0.005). In the choice group, the high dose group required more oxycodone (5 (0 to 15) mg 0–24 hours after delivery and 15 (10 to 25) mg at 24–48 hours; p=0.05 and p=0.001) versus the low and medium groups. The low dose group had less pruritus (p=0.001), while the high dose group had more vomiting (p=0.01) requiring antiemetic treatment (p=0.04).ConclusionHaving a choice compared with no choice routine care did not reduce oxycodone requirements or pain scores. However, women have insight into their analgesic needs; women offered a choice and who chose the higher dose analgesic protocol required more oxycodone, and women who chose the lower dose protocol required less oxycodone. Despite providing additional analgesic (six times more intrathecal morphine plus gabapentin in high dose vs low dose protocols), we still did not equalize postcesarean oxycodone requirement differences between groups.Trial registration number NCT02605187.

The increase of publicly available bioactivity data in recent years has fueled and catalyzed research in chemogenomics, data mining, and modeling approaches. As a direct result, over the past few years a multitude of different methods have been reported and evaluated, such as target fishing, nearest neighbor similarity-based methods, and Quantitative Structure Activity Relationship (QSAR)-based protocols. However, such studies are typically conducted on different datasets, using different validation strategies, and different metrics. In this study, different methods were compared using one single standardized dataset obtained from ChEMBL, which is made available to the public, using standardized metrics (BEDROC and Matthews Correlation Coefficient). Specifically, the performance of Naïve Bayes, Random Forests, Support Vector Machines, Logistic Regression, and Deep Neural Networks was assessed using QSAR and proteochemometric (PCM) methods. All methods were validated using both a random split validation and a temporal validation, with the latter being a more realistic benchmark of expected prospective execution. Deep Neural Networks are the top performing classifiers, highlighting the added value of Deep Neural Networks over other more conventional methods. Moreover, the best method (‘DNN_PCM’) performed significantly better at almost one standard deviation higher than the mean performance. Furthermore, Multi-task and PCM implementations were shown to improve performance over single task Deep Neural Networks. Conversely, target prediction performed almost two standard deviations under the mean performance. Random Forests, Support Vector Machines, and Logistic Regression performed around mean performance. Finally, using an ensemble of DNNs, alongside additional tuning, enhanced the relative performance by another 27% (compared with unoptimized ‘DNN_PCM’). Here, a standardized set to test and evaluate different machine learning algorithms in the context of multi-task learning is offered by providing the data and the protocols. Graphical Abstract .

(1) Background: Tannic acid is a plant-derived polyphenol showing antiviral activity mainly because of an interference with the viral adsorption. In this work, we tested whether the modification of silver nanoparticles with tannic acid (TA-AgNPs) can provide a microbicide with additional adjuvant properties to treat genital herpes infection. (2) Methods: The mouse model of the vaginal herpes simplex virus 2 (HSV-2) infection was used to test immune responses after treatment of the primary infection with TA-AgNPs, and later, after a re-challenge with the virus. (3) Results: The mice treated intravaginally with TA-AgNPs showed better clinical scores and lower virus titers in the vaginal tissues soon after treatment. Following a re-challenge, the vaginal tissues treated with TA-AgNPs showed a significant increase in the percentages of IFN-gamma+ CD8+ T-cells, activated B cells, and plasma cells, while the spleens contained significantly higher percentages of IFN-gamma+ NK cells and effector-memory CD8+ T cells in comparison to NaCl-treated group. TA-AgNPs-treated animals also showed significantly better titers of anti-HSV-2 neutralization antibodies in sera; and (4) Conclusions: Our findings suggest that TA-AgNPs sized 33 nm can be an effective anti-viral microbicide to be applied upon the mucosal tissues with additional adjuvant properties enhancing an anti-HSV-2 immune response following secondary challenge.

A 28-year-old male musical student has been presented with visible inability ofactive abduction and extension of the thumbs in both hands beyond the neutralposition. The student has not been previously diagnosed and claimed no history oftrauma or surgical procedures in the area of hands and no family history of suchdisabilities. The student remained capable of playing on keyboard instruments onhigh level due to compensation by hyperextension of the interphalangeal joint ofboth thumbs and showed no increased frequency of the injuries or playing-relateddisorders. The ultrasound and magnetic resonance imaging showed completebilateral agenesis of extensor pollicis brevis muscles and was classified as isolatedcongenital clasped thumb syndrome. Due to the age of the student and theagenesis of the muscles the conservative treatment was deemed inadequate anddue to high functionality of the student as a musician and unforeseeable results itmight have on a musician’s career, surgical treatment has been disadvised.

Adrian Clark and colleagues report mutations in the NNT gene encoding nicotinamide nucleotide transhydrogenase in familial glucocorticoid deficiency (FGD). Using targeted exome sequencing, we identified mutations in NNT , an antioxidant defense gene, in individuals with familial glucocorticoid deficiency. In mice with Nnt loss, higher levels of adrenocortical cell apoptosis and impaired glucocorticoid production were observed. NNT knockdown in a human adrenocortical cell line resulted in impaired redox potential and increased reactive oxygen species (ROS) levels. Our results suggest that NNT may have a role in ROS detoxification in human adrenal glands.

There is strong circumstantial evidence that certain heavy, unstable atomic nuclei are ‘octupole deformed’, that is, distorted into a pear shape. This contrasts with the more prevalent rugby-ball shape of nuclei with reflection-symmetric, quadrupole deformations. The elusive octupole deformed nuclei are of importance for nuclear structure theory, and also in searches for physics beyond the standard model; any measurable electric-dipole moment (a signature of the latter) is expected to be amplified in such nuclei. Here we determine electric octupole transition strengths (a direct measure of octupole correlations) for short-lived isotopes of radon and radium. Coulomb excitation experiments were performed using accelerated beams of heavy, radioactive ions. Our data on 220 Rn and 224 Ra show clear evidence for stronger octupole deformation in the latter. The results enable discrimination between differing theoretical approaches to octupole correlations, and help to constrain suitable candidates for experimental studies of atomic electric-dipole moments that might reveal extensions to the standard model. An experimental study of certain short-lived isotopes of radon and radium has found clear octupole deformation in the nuclei of the latter — that is, these nuclei are pear-shaped; the results enable discrimination between differing theoretical approaches to octupole correlations. Pear-shaped atomic nuclei The atomic nucleus is a many-body quantum system with a shape determined by the number of nucleons that it contains and the interactions between them. Most of the several thousand known stable and radioactive atomic nuclei, with differing numbers of protons and neutrons, are spherical or rugby-ball shaped. But there is circumstantial evidence that some heavy, unstable nuclides are distorted into a pear shape through the phenomenon of octupole deformation. Samples of these rare atomic species can be accelerated to 8% of the speed of light in the REX-ISOLDE facility at CERN, and now Coulomb excitation experiments on beams of the short-lived isotopes radium-224 and radon-220 have demonstrated clear octupole deformation in the former. The results make it possible to discriminate between the various theoretical models of octupole-deformed nuclei, and are also relevant to the pursuit of physics beyond the Standard Model.