Miracle-dz/UniFAR-FTUs huggingface dataset:
Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses

Density functional theory calculations are employed to investigate the energetics of point defects—monovacancy, self-interstitials (tetrahedral, octahedral and dumbbell) and Frenkel pairs— in aluminum under tensile hydrostatic stresses. Our study suggests that the defect core-energy of a vacancy, which is governed solely by the electronic-structure at the core, significantly depends on the macroscopic hydrostatic stress, and that this constitutes an important contribution to the formation enthalpy, especially in the regime of extreme tensile hydrostatic stresses. This finding is in contrast to widely used elastic formulations of point defects based on formation volume that ignore the defect core-energy contribution. The formation enthalpies of all point defects considered in the present study monotonically decrease with increasing tensile hydrostatic stress. Further, we find that the formation enthalpies of vacancies and Frenkel pairs are negative beyond critical tensile hydrostatic stresses (9 GPa for vacancies and 12 GPa for Frenkel pairs), which suggests a spontaneous nucleation of these point defects and this has important implications to nucleation mechanisms leading to spall failure. In particular, the present findings suggest two possible defect nucleation mechanisms leading to spall failure: (i) a heterogeneous nucleation of vacancies from defect sources; (ii) a homogeneous nucleation of Frenkel pairs at higher hydrostatic stresses. PACS numbers: 61.72. jd, 61.72. jj, 61.72. jn, 31.15. es, 82.60. Nh
Picosecond to hour time scale dynamics of a "three finger" toxin: correlation with its toxic and antigenic properties.

Toxin alpha from Naja nigricollis (61 amino acids, four disulfide bridges) belongs to the "three finger" fold family, which contains snake toxins with various biological activities and nontoxic proteins from different origins. In this paper, we report an extensive 1H and 15N NMR study of the dynamics of toxin alpha in solution. 15N relaxation, 1H off-resonance ROESY, and H-D exchange experiments allowed us to probe picosecond to hour motions in the protein. Analysis of these NMR measurements demonstrates that toxin alpha exhibits various time scale motions, i.e., particularly large amplitude picosecond to nanosecond motions at the tips of the loops, observable microsecond to millisecond motions around two disulfide bridges, second time scale motions around the C-N bonds of asparagine and glutamine side chains which are more or less rapid depending on their amino acid solvent accessibility, and minute to hour motions in the beta-sheet structure. The less well-defined regions of toxin alpha solution structures are subject to important picosecond to nanosecond motions. The toxic site is organized around residues belonging to the rigid core of the molecule but also comprises residues exhibiting dynamics on various time scales. The Malpha1 epitope is subject to large picosecond to millisecond motions, which are probably modified by the interaction with the antibody. This phenomenon could be linked to the neutralizing properties of the antibody.
Placental Endocrine Disruption Induced by Cadmium: Effects on P450 Cholesterol Side-Chain Cleavage and 3β-Hydroxysteroid Dehydrogenase Enzymes in Cultured Human Trophoblasts

Abstract We previously suggested that cadmium (Cd), an environmental toxicant and constituent of tobacco smoke, inhibits progesterone secretion in cultured human placental trophoblasts by inhibiting low-density lipoprotein receptor mRNA expression. In the current study, we investigated whether Cd also disrupts progesterone synthesis via P450 cholesterol side-chain cleavage (P450scc) and 3β-hydroxysteroid dehydrogenase (3β-HSD), enzymes that play important roles in placental steroidogenesis. Human cytotrophoblasts were purified by density gradient centrifugation and incubated in Dulbecco modified Eagle medium + 10% fetal bovine serum with 0, 5, 10, or 20 μM CdCl2 for 96 h. Cells progressed to syncytiotrophoblastic maturity regardless of treatment. No differences (P > 0.05) in cell protein and lactate dehydrogenase activity were observed between untreated trophoblasts and those treated with CdCl2. However, P450scc and 3β-HSD mRNA transcript levels declined in a dose-dependent manner (P <0.05) in trophoblasts cocultured with 5, 10, or 20 μM CdCl2. P450scc activity was similarly inhibited (P < 0.05) by CdCl2 treatment, although 3β-HSD activity was not significantly affected. Coculture with 8-bromo-cAMP enhanced progesterone secretion in untreated cultures but did not reverse the decline in progesterone secretion induced by CdCl2 treatment. CdCl2 failed to influence cAMP content in cultured cells. Collectively, results suggest that P450scc enzyme is another site at which Cd interferes with placental progesterone production. However, it is unlikely that an inhibition of cAMP is involved with the inhibition of progesterone biosynthesis by Cd in human trophoblasts.
Effect of calcium phosphate addition to fluoride containing dental varnishes on enamel demineralization.

BACKGROUND The aim of this study was to evaluate the ability of calcium phosphate and fluoride containing varnishes to inhibit enamel demineralization. METHODS Six varnishes were selected for analysis: (1) Enamel Pro containing amorphous calcium phosphate; (2) Clinpro White containing functionalized tricalcium phosphate (fTCP); (3) MI Varnish containing casein phosphopeptide-stabilized amorphous calcium phosphate (CPP-ACP); (4) Duraphat (first no added calcium control); (5) Profluorid (second no added calcium control); and (6) placebo (no added calcium or fluoride control). Human enamel slabs (36) were each cut into half-slabs and covered with one of the six dental varnishes to create a window. The half-slabs were then individually immersed in a polyacrylate demineralization buffer pH 4.8 for four days at 37 °C with a change of solution each day. Mineral content was determined using transverse microradiography. RESULTS All fluoride-containing varnishes significantly inhibited enamel demineralization when compared with the placebo varnish. However, out of the calcium phosphate and fluoride containing varnishes only MI Varnish, containing fluoride and CPP-ACP was superior to the fluoride-alone varnishes. MI Varnish also released the highest levels of calcium, phosphate and fluoride ions. CONCLUSIONS MI Varnish containing fluoride and CPP-ACP was superior to the other varnishes in protecting against enamel demineralization.
The relationship between gender segregation in the workplace and long-term sickness absence in Sweden

Background: The aim of the study is to investigate whether the gender composition in workplaces is related to long-term sickness absence (LSA). We start off with Kanter’s theory on ‘‘tokenism,’’ suggesting an increased risk of stress among minority groups (tokens), which, in turn, might increase the risk of ill health and LSA. Methods: The dataset consists of information obtained from the Swedish level of Living Survey (LNU) and the Swedish Establishment Survey (APU), linked to register-based data from the Swedish Social Insurance Agency. The longitudinal data is representative for the Swedish population and consists of 496 women and 566 men, aged 20—55 at baseline. Our study group consisted of employed persons in 1991 and we analyze, by means of piecewise constant intensity regressions, the first entry into LSA with a follow-up period of nine years. Results: Compared with women in gender-integrated workplaces, women’s risk of LSA is most elevated at both extremely male-dominated (0—20% females) and extremely female-dominated workplaces (80—100% females), although the result among women in the most male-dominated group did not reach statistical significance at the 5% level. Men’s risk seems less varied by gender composition. Conclusions: The present study suggests that the gender composition in the workplace has an impact on the risk of LSA, especially among women. Our findings lend no support for Kanter’s theory on the effects of being a token. Most likely, women’s and men’s different status positions have an impact on the different associations found.
Soccer injuries to the brain

Thirty-seven former soccer players of the National Foot ball Team of Norway were individually examined with an extensive battery of psychologic tests. The neuro psychologic examination demonstrated mild to severe deficits regarding attention, concentration, memory, and judgment in 81 % of the players. This may indicate some degree of permanent organic brain damage, prob ably the cumulative result of repeated traumas from heading the ball.
Conservative management of vestibular schwannomas - second review of a prospective longitudinal study.

Vestibular schwannomas have been traditionally managed with microsurgical removal and in recent years, stereotactic radiotherapy. However, there is a group of patients in whom a conservative management approach might represent a desirable alternative. The aim of this study was to determine the natural history and outcome following the conservative management of 72 patients with unilateral vestibular schwannomas. This is a prospective cohort review of a previously published group of patients [Clin. Otolaryngol. (2000) 25, 28-39] with unilateral vestibular schwannoma that were initially analysed at our institution in 1998 [Walsh R.M. , Bath A.P., Bance M.L. et al., Clin. Otolaryngol. (2000) 25, 28]. The mean duration of follow-up was 80 months (range 52-242 months). All the patients in the study underwent serial magnetic resonance imaging (MRI) for assessment of tumour growth. Patients were deemed to have failed conservative management if there was evidence of rapid radiological tumour growth and/or increasing signs and symptoms, which necessitated active intervention. The mean tumour growth rate for the entire group at the second review was 1 mm/year (range -0.84-9.65 mm/year). The mean growth rate for cerebellopontine angle tumours (1.3 mm/year) was significantly greater than that of internal auditory canal (IAC) tumours (0 mm/year) (P = 0.005). The majority of tumours (87.14%) grew <2 mm/year. There was significant tumour growth seen in 38.9%, no or insignificant growth in 41.7%, and negative growth in 19.4%. Twenty-three patients (32%) failed conservative management at the second review. There was no difference in the outcome of these failed patients in comparison with patients who underwent primary treatment without a period of conservative management. The mean growth rate of tumours in patients that failed conservative management (3.1 mm/year) was significantly greater than that in patients who did not fail (0.2 mm/year) (P < 0.001). No factors predictive of tumour growth or failure of conservative management were identified. Hearing deterioration with pure tone averages (0.5, 1, 2, 3 kHz) and speech discrimination scores occurred irrespective of tumour growth. This prospective study further emphasizes the role of conservative management in selected cases of vestibular schwannomas. Tumours in this study confined to the IAC typically demonstrated minimal or no growth on serial MRI scanning. Regular follow-up with interval scanning is mandatory in all patients.
Urinary type II collagen helical peptide (HELIX-II) as a new biochemical marker of cartilage degradation in patients with osteoarthritis and rheumatoid arthritis.

OBJECTIVE Type II collagen, which consists of a large helical domain and telopeptides at each end, is the most abundant protein of cartilage matrix. The aim of this study was to develop a biochemical marker reflecting the degradation of the helical region of type II collagen and to evaluate its clinical performance in patients with osteoarthritis (OA) and rheumatoid arthritis (RA). METHODS We developed a competitive polyclonal antibody-based enzyme-linked immunosorbent assay (ELISA) using the 622-632 peptide derived from the sequence of the alpha1 chain of human type II collagen (HELIX-II) as immunogen and standard. We measured urinary levels of HELIX-II peptide and C-terminal crosslinking telopeptide of type II collagen (CTX-II) in 90 patients with knee OA (73% women; mean +/- SD age 63.0 +/- 8.0 years, mean +/- SD disease duration 6.1 +/- 6.8 years), 89 patients with early RA (disease duration </=3 years) (79% women; mean +/- SD age 48.7 +/- 11.6 years), 25 patients with Paget's disease of bone (HELIX-II only), and 162 healthy controls. In RA patients, we investigated the relationships between baseline urinary HELIX-II and CTX-II levels and the progression of joint destruction as measured by the changes in the total Sharp score (average from 2 independent readers) over 1 year. RESULTS The intraassay and interassay variations of the HELIX-II ELISA were lower than 13% and 15%, respectively. The HELIX-II ELISA showed no significant cross-reactivity with human intact or denatured type II collagen, with the homologous peptides from human type I or type III collagens, or with HELIX-II peptides elongated (by 1 amino acid) or shortened (by 1 or 2 amino acids) at the C-terminal end, indicating that the HELIX-II ELISA recognized a neoepitope from the alpha1 chain of type II collagen. Median urinary HELIX-II levels were increased in patients with knee OA (by 56%; P < 0.0001) or early RA (by 123%; P < 0.0001) compared with those in age- and sex-matched healthy controls. Baseline urinary HELIX-II levels in the highest tertile were associated with an increased risk of radiographic progression in RA (increase in the total Sharp score >/=0.5 units/year), with an odds ratio (OR) of 5.9 (95% confidence interval [95% CI] 2.0-17.2) after adjustment for serum C-reactive protein (CRP) levels and baseline joint damage. Patients with increased levels of both urinary HELIX-II and CTX-II had the highest risk of progression (OR 17.5 [95% CI 3.1-99]). CONCLUSION The HELIX-II ELISA is specific for type II collagen degradation, has adequate technical performance, and can distinguish patients with knee OA or RA from healthy controls. Elevated HELIX-II levels are associated with increased risk of radiographic progression in RA independently of CRP levels, baseline joint damage, and urinary CTX-II levels. The HELIX-II ELISA should be useful for the clinical investigation of patients with arthritis and for identifying RA patients at higher risk of progression.
1H NMR studies of the high-affinity Rev binding site of the Rev responsive element of HIV-1 mRNA: base pairing in the core binding element.

1H NMR studies of a 30-nucleotide RNA oligonucleotide (RBE3), which contains a high-affinity binding site for Rev of the HIV-1 Rev responsive element (RRE), two derivatives of RBE3 (RBE3AA and RBE3-A), and the complex of RBE3 with peptides derived from the RNA binding domain of HIV-1 Rev, are presented. The high-affinity binding site of the RRE consists of an asymmetric internal loop and surrounding Watson-Crick base pairs. In the wild-type RRE, one of the stems is closed by a loop; this is replaced in REB3 by the stable UUCG tetraloop. NOE data suggest that the internal loop of the free RNA contains structural features that have been predicted on the basis of in vitro selection experiments [Bartel, D.P., et al. (1991) Cell 67, 529-536]. The structural features include a Gsyn.Ganti base pair, a Ganti.Aanti base pair, and a looped out U. When the Rev peptide is bound to the RNA, the base pairs in the internal loop appear to be stabilized, although the RNA chemical shifts indicate that the RNA conformation undergoes some changes when bound by Rev peptide.
3D in‐vivo X‐ray microtomography of living snails

In this paper we report the first in‐vivo scanning of living snails by desktop X‐ray microtomograph with a resolution up to 10 m. Consecutive cross‐sections were acquired without destroying the specimen. Subsequently, 3D images were reconstructed. The results clearly demonstrate the possibilities of in‐vivo scanning. Processes of growth and regeneration of living snails were visualized over a period of time.
Narrative Discourse and Theory of Mind Development

Abstract The authors examined experimentally whether exposure to social discourse about concepts related to mental states could promote changes in children's theory of mind understanding. In 2 studies, 3- to 4-year-old children were assigned to either a training or a no training control condition. All children were administered several theory of mind measures at pretest and 2 posttests. Training was not effective in improving performance in Study 1 (n = 37); but in Study 2 (n = 54), modifications of the training procedure led to significant improvements on measures of false belief and deception from pretest to 1st posttest. The findings support the influence of social discourse on children's theory of mind development.
Performance of the Cellslide® automated liquid-based cytology system amongst HIV-positive women

Background Many women undergoing cervical screening as part of a national South African screening programme may be positive for HIV. The performance of liquid-based cytology (LBC) on samples from HIV-positive women needs to be determined. Objectives The performance of the Cellslide® automated LBC system was evaluated as a possible alternative to conventional cytology in a national cervical cancer screening programme. Methods Split samples from 348 HIV-positive women attending an HIV treatment clinic in Johannesburg, South Africa were examined by conventional cytology and monolayer LBC methods. All samples were stained, examined and reported in the same manner. Cytotechnologists were blinded to the conventional smear diagnosis if the LBC smear was screened and vice versa. Results The same percentage of inadequate smears (1.4%) was obtained by conventional cytology and LBC. Atypical squamous cells of undetermined significance were observed in 5.2% of conventional smears and 4.0% of LBC smears. Low-grade squamous intraepithelial lesions were found in 35.6% of conventional smears and 32.7% of LBC smears. Only one conventional smear was categorised as atypical squamous cells – cannot exclude a high-grade lesion, whereas five such cases were identified on LBC. High-grade squamous intraepithelial lesions were seen in 21.6% of conventional smears and 23.3% LBC smears. No invasive carcinoma was identified. Conclusion The performance of the Cellslide® LBC system was similar to that of conventional cytology in this population of high-risk HIV-positive women, indicating that it may be introduced successfully as part of a cervical cancer screening programme.
School Sense of Community, Teacher Support, and Students’ School Safety Perceptions

This study examined the association between two characteristics of school climate (sense of community and teacher support, measured both at the individual and at the school level) and students' feelings of being unsafe at school. The study involved a sample of 49,638 students aged 10-18 years who participated in the 2010-2012 California Healthy Kids Survey. Using hierarchical linear modeling (HLM), our findings revealed that, at the individual level, students perceiving higher levels of sense of community and teacher support at school were less likely to feel unsafe within the school environment. At the school level, sense of community was negatively associated with unsafe feelings, whereas there was no association between school-level teacher support and feelings of being unsafe at school.
In vivo Detection of Monosomy 3 in Eyes with Medium-Sized Uveal Melanoma using Transscleral Fine Needle Aspiration Biopsy

Purpose Cytogenetic prognostication of choroidal melanoma, particularly monosomy 3 detections, is limited to enucleated eyes or resected tumors. The authors developed an in vivo technique to detect monosomy 3 using transscleral fine needle aspiration biopsy (FNAB). Methods Eight eyes with medium-sized choroidal melanoma were included in this prospective study. A 25-gauge transscleral FNAB was performed during surgical procedure for brachytherapy, just before applying the radioactive plaque over the tumor base. Sampled material underwent fluorescence in situ hybridization (FISH) with centromeric probes for chromosome 3. Follow-up was >12 months. Results Transscleral FNAB yielded sufficient material in 7 of 8 eyes (87.5 %). Five of seven eyes had monosomy 3. No early or late complications were detected. Conclusions This study demonstrates that medium choroidal melanomas may be safely sampled by intraoperative transscleral FNAB to detect monosomy 3 in vivo.
The effect of polarizing currents on unitary Ia excitatory post‐synaptic potentials evoked in spinal motoneurones.

1. Depolarizing and hyperpolarizing currents were applied to motoneurones in which unitary Ia e.p.s.p.s were evoked. The results concentrate on those e.p.s.p.s which had time courses which were compatible with somatically located synapses. 2. No reversal of these e.p.s.p.s was observed. Depolarizing currents up to 150 nA simply reduced the peak amplitude. 3. Hyperpolarizing currents caused little, if any, increase in the peak amplitude of the e.p.s.p. The time course of decay became briefer as the membrane was hyperpolarized. 4. Changes in decay time course of the e.p.s.p. which accompanied depolarization and hyperpolarization could be attributed to changes in membrane conductances, rather than to changes in synaptic current time course. 5. The failure of the e.p.s.p. to increase with hyperpolarization was shown to be due to the failure of the synaptic current to increase, rather than to the shunting of anomalous rectification. 6. Chemical and electrical transmission are evaluated against these results and those of the preceding papers.
Wearable PVDF transducer for biomechanical energy harvesting and gait cycle detection

Piezoelectric transducers can be used to both harvest biomechanical energy and to detect gait cycle events. Several designing factors influence the efficiency of the energy harvesting system, such as the location of the transducers, their mechanical/electrical parameters and the correct matching of the load resistor. In this research, a piezoelectric polyvinylidene fluoride (PVDF) film — LDT4-028k — is simultaneously used as energy harvester for recovering energy associated with human walking, and as an active sensor to detect stance and swing phases of human gait. The PVDF transducer was placed on the back of the knee through an elastic cotton leotard, which allowed obtaining an output power of 1.45 μW during walking. Moreover, we presented a patterns' comparison between the signals of the PVDF transducer with a gyroscope. By using the output signal of the PVDF transducer we were able to distinguish the two phases of gait cycle with a difference in time of about 15 ms as compared to the events estimated through a gyroscope placed on the shank.