Miracle-dz/UniFAR-FTUs huggingface dataset:
The nature of the transition mismatches with Watson–Crick architecture: the G*·T or G·T* DNA base mispair or both? A QM/QTAIM perspective for the biological problem

This study provides the first accurate investigation of the tautomerization of the biologically important guanine*·thymine (G*·T) DNA base mispair with Watson–Crick geometry, involving the enol mutagenic tautomer of the G and the keto tautomer of the T, into the G·T* mispair (∆G = .99 kcal mol−1, population = 15.8% obtained at the MP2 level of quantum-mechanical theory in the continuum with ε = 4), formed by the keto tautomer of the G and the enol mutagenic tautomer of the T base, using DFT and MP2 methods in vacuum and in the weakly polar medium (ε = 4), characteristic for the hydrophobic interfaces of specific protein–nucleic acid interactions. We were first able to show that the G*·T↔G·T* tautomerization occurs through the asynchronous concerted double proton transfer along two antiparallel O6H···O4 and N1···HN3 H-bonds and is assisted by the third N2H···O2 H-bond, that exists along the entire reaction pathway. The obtained results indicate that the G·T* base mispair is stable from the thermodynamic point of view complex, while it is dynamically unstable structure in vacuum and dynamically stable structure in the continuum with ε = 4 with lifetime of 6.4·10−12 s, that, on the one side, makes it possible to develop all six low-frequency intermolecular vibrations, but, on the other side, it is by three orders less than the time (several ns) required for the replication machinery to forcibly dissociate a base pair into the monomers during DNA replication. One of the more significant findings to emerge from this study is that the short-lived G·T* base mispair, which electronic interaction energy between the bases (−23.76 kcal mol−1) exceeds the analogical value for the G·C Watson–Crick nucleobase pair (−20.38 kcal mol−1), “escapes from the hands” of the DNA replication machinery by fast transforming into the G*·T mismatch playing an indirect role of its supplier during the DNA replication. So, exactly the G*·T mismatch was established to play the crucial role in the spontaneous point mutagenesis.
Deciphering the GPER/GPR30-agonist and antagonists interactions using molecular modeling studies, molecular dynamics, and docking simulations

The G-protein coupled estrogen receptor 1 GPER/GPR30 is a transmembrane seven-helix (7TM) receptor involved in the growth and proliferation of breast cancer. Due to the absence of a crystal structure of GPER/GPR30, in this work, molecular modeling studies have been carried out to build a three-dimensional structure, which was subsequently refined by molecular dynamics (MD) simulations (up to 120 ns). Furthermore, we explored GPER/GPR30’s molecular recognition properties by using reported agonist ligands (G1, estradiol (E2), tamoxifen, and fulvestrant) and the antagonist ligands (G15 and G36) in subsequent docking studies. Our results identified the E2 binding site on GPER/GPR30, as well as other receptor cavities for accepting large volume ligands, through GPER/GPR30 π–π, hydrophobic, and hydrogen bond interactions. Snapshots of the MD trajectory at 14 and 70 ns showed almost identical binding motifs for G1 and G15. It was also observed that C107 interacts with the acetyl oxygen of G1 (at 14 ns) and that at 70 ns the residue E275 interacts with the acetyl group and with the oxygen from the other agonist whereas the isopropyl group of G36 is oriented toward Met141, suggesting that both C107 and E275 could be involved in the protein activation. This contribution suggest that GPER1 has great structural changes which explain its great capacity to accept diverse ligands, and also, the same ligand could be recognized in different binding pose according to GPER structural conformations.
Eating Patterns in a Population-Based Sample of Children Aged 5 to 7 Years: Association With Psychopathology and Parentally Perceived Impairment

Objective: There is still a lack of research on childhood eating patterns and their correlates in relation to psychopathology and parentally perceived impact in general population samples. We aimed to determine which eating patterns were more likely to be identified as problematic by parents, and their impact and association with childhood psychopathology (emotional, behavioral, and pervasive developmental disorders) in a general population child cohort. Methods: We collected data as part of the 5- to 7-year-old follow-up of a randomly derived subsample of the Copenhagen Child Cohort 2000. Of the eligible 2912, 1327 (45.6%) children and parents participated in the study. Parents were interviewed using a composite instrument assessing eating behaviors and their impact. Associations with contemporaneous psychopathology were determined using logistic regression. Results: Five eating patterns were identified (good eating/overeating, picky eating, slow/poor eating, delayed eating behaviors, and snacking behaviors); among these, picky eating and slow/poor eating were described as a problem by more than half of parents and they also had high impact. Picky eating was associated with psychopathology across disorders. Emotional undereating was associated with emotional and functional somatic symptoms. A quarter of parents described at least one eating behavior as a problem. Conclusions: Eating behaviors in a general population cohort were differentially associated with impact and psychopathology. Picky eating was highlighted among other behaviors as having negative correlates. Better knowledge of how childhood eating behaviors impact on children and their association with psychopathology will aid adequate assessment and treatment.
Deciphering the impact of somatic mutations in exon 20 and exon 9 of PIK3CA gene in breast tumors among Indian women through molecular dynamics approach

We examined 25 breast tumor samples for somatic mutations in exon 20 and exon 9 of PIK3CA gene in South Indian population. Genomic DNA was isolated and amplified for PIK3CA gene, followed by direct sequencing of purified polymerase chain reaction products. We identified PI3K3CA mutations in 5 of 25 (20%), including four of the mutations in p.H1047R and one in p.H1047L. Nucleotide base substitution A to G (c.3140A > G) and A to T (c.3140A > T) results in p.H1047R and p.H1047L mutation in exon 20 of PIK3CA gene. We did not observe any mutation in exon 9 of PIK3CA gene. Furthermore, we investigated the effect of mutations on protein structure and function by the combination of sequence and structure-based in silico prediction methods. This determined the underlying relationship between the mutation and its phenotypic effects. Next step, we complemented by molecular dynamics simulation analysis (30 ns) of native and mutant structures that measured the effect of mutation on protein structure. The obtained results support that the application of computational methods helps predict the biological significance of mutations.
Pornography Consumption, Sexual Experiences, Lifestyles, and Self-rated Health Among Male Adolescents in Sweden

Objective: To describe patterns of pornography use among high school boys and to investigate differences between frequent, average, and nonfrequent users of pornography with respect to sexual experiences, lifestyles, and self-rated health. Methods: A population-based classroom survey among 16-year-old boys (n = 477), from 53 randomly selected high school classes in 2 towns in mid-Sweden. Results: Almost all boys, 96% (n = 453), had watched pornography. Frequent users of pornography (everyday) (10%, n = 47) differed from average users (63%, n = 292) and nonfrequent users (27%, n = 126). Frequent users versus average users and nonfrequent users had more sexual experiences, such as one night stands (45, 32, 25%, respectively) and sex with friends more than 10 times (13, 10, 2%). A higher proportion of frequent users spent more than 10 straight hours at the computer several times a week (32, 5, 8%) and reported more relationship problems with peers (38, 22, 21%), truancy at least once a week (11, 6, 5%), obesity (13, 3, 3%), use of oral tobacco (36, 29, 20%), and use of alcohol (77, 70, 52%) versus average and nonfrequent users. One third of frequent users watched more pornography than they actually wanted. There were no differences between the groups regarding physical and psychological self-rated health. Conclusions: The boys, defined as frequent users of pornography, were more sexually experienced, spent more time at the computer, and reported an unhealthier lifestyle compared with average and nonfrequent users. No differences regarding self-rated health were detected even though obesity was twice as common among frequent users.
Die Impression der Schildknorpelplatte-Eine Differentialdiagnose zur Taschenfaltenhyperplasie

Vorwolbungen der Taschenfalten (TF) sind em haufiger Befund bei Patienten mit Stimmstorungen. Als Ursache hierfür kommen primàre Erkrankungen der TF, die sekundär zu Phonationsstorungen führen können, oder primäre Phonationsstorungen, die sekundär eine Verdikkung der Taschenfalten hervorrufen, in Frage (8). In beiden Fallen handelt es sich somit urn eine Vermehrung des Gewebes innerhaib der TF, so da1 diese sich gegen das Kehlkopflumen vorwölben.
Effect of Human Patient Simulator-based Education on Self-directed Learning and Collective Efficacy

The purpose of this study was to identify the effect of human patient simulator(HPS)-based education on self-directed learning(SDL) and collective efficacy(CE) for nursing students. This study design was one group pre-posttest. The subjects were 2nd grade 92 students enrolling in the integrated practice. They have no previous experience of HPS-based education. HPS-based education included team based learning, skill training, taking a high-fidelity simulation with Medical Education Technologies, Inc (METI) simulator and being debriefed during 12 weeks. The pretest and posttest were conducted to understand the improvement in SDL and CE. After the subjects had participated in the HPS-based education, they showed statistically significant higher SDL(t
HIV-related stigma and NGO-isation in India: a historico-empirical analysis.

In response to World Bank critiques in 2007, the Indian Ministry of Health and Family Welfare declared that human immunodeficiency virus (HIV)-related stigma was a barrier to the participation of non-governmental organisations (NGOs) in the implementation of HIV prevention targeted interventions. Taking a deeper view of HIV-related stigma as a historically inflected process of devaluation, this article details the history and transformation of NGO involvement in the HIV epidemic from 1986 through economic liberalisation in the 1990s up to the Second National AIDS Control Programme (NACP II 1999-2006). It additionally examines findings from interviews and participant observation of NGO workers (N = 24) from four targeted intervention NGOs in Delhi funded under NACP II. Analysis reveals that a second wave of HIV-related NGO involvement has mushroomed in the past two decades, affording NGO workers multiple pathways to credibility in the Indian response to the epidemic. Contradictions embedded in the overlap of these pathways produce stigma, reflecting 'adverse incorporation' of the NGO workers. Drawing upon noteworthy exceptions to this trend from the first wave of Indian HIV-related NGOs, the article calls for NGO participation as an explicitly political project of addressing the social inequalities that shape stigma as well as vulnerability to illness writ large.
Primary percutaneous coronary intervention by drug‐eluting balloon angioplasty: The nonrandomized fourth arm of the DEB‐AMI (drug‐eluting balloon in ST‐segment elevation myocardial infarction) trial

To evaluate a paclitaxel drug‐eluting balloon (DEB) only strategy in primary percutaneous coronary intervention (PPCI), aiming at a comparison with bare metal stent (BMS) alone, DEB followed by BMS, and paclitaxel eluting stent (PES), as assessed in the randomized Drug Eluting Balloon in Acute ST‐Segment Elevation Myocardial Infarction (DEB‐AMI) trial.
Length of stay and long‐term mortality following ST elevation myocardial infarction

Over the last few decades, there has been a significant reduction in hospital length of stay (LOS) among patients undergoing percutaneous intervention (PCI) for ST elevation myocardial infarction (STEMI). Although studies have looked at predictors of long hospital stay after STEMI, the impact of LOS on long‐term outcomes after PCI remains unknown. We aimed to evaluate the association between LOS at the time of index hospitalization for PCI and long‐term mortality among patients presenting with STEMI.
Enhancement of cardiac autonomic nervous system activity by blood flow restriction in the human leg

The interval time between the beats of the heart (R-R intervals) fluctuate beat by beat. Heart rate variability (HRV) is the amount of heart rate fluctuations around the mean heart rate, and reflects cardiorespiratory control system regulation. Heart rate variability is a valuable marker to investigate the sympathetic and parasympathetic function of the autonomic activity, and autonomic balance (van Ravenswaaij-Arts et al. 1993). Investigation of ANS activity using frequency domain of HRV began about 2 or 3 decades ago. Early human studies as well as experimental animal studies (Akselrod et al. 1985; Akselrod et al. 1981; Pagani et al. 1986; Rimoldi et al. 1990) have shown that two major frequency components of HRV could provide quantitative markers of SNS and PNS activities respectively. Power spectral analysis of HRV has provided a comprehensive quantitative and qualitative evaluation of neuroautonomic function under various physiological conditions (Hayashi et al. 1994; Moritani et al. 1995; Moritani et al. 1993; Oida et al. 1997). The high-frequency component (HF, >0.15 Hz) reflects respiration and is associated solely with activity in the parasympathetic nervous system, and the low-frequency component (LF, <0.15 Hz) could provide a quantitative marker of partly of vagal and mainly of sympathetic nervous system, and the balance of these components can represent sympatho-vagal interaction. Saul et al. (1990) showed a significant correlation between LF spectral power of HRV and recorded bursts of muscle sympathetic nerve activity. Paolisso et al. (1997) demonstrated a strong positive correlation between spectral powers and plasma norepinephrine concentration at rest and in response to glucose ingestion. Reduced HRV has been found in patients with many kinds of diseases; for instance, hypertension (Langewitz et al. 1994; Novak et al. 1994), obesity (Hirsch et al. 1991; Zahorska-Markiewicz et al. 1993), diabetic autonomic neuropathy (Molgaard et al. 1992; Weise et al. 1988), cardiac disease (Casolo et al. 1991; Ue et al. 2000), and depression (Carney et al. 1995). In addition, we have reported that activity in both the sympathetic and parasympathetic nervous system is reduced as age increases (Oida et al. 1999). So, procedures for increasing autonomic nervous activity are now strongly needed. In this study, we focused on blood flow restriction for its possibility to stimulate autonomic nervous system activity by modulating control and peripheral circulatory regulation. It is reported that under conditions of restricted muscle blood flow, even short-term and low-intensity Enhancement of cardiac autonomic nervous system activity by blood flow restriction in the human leg
Spectroscopic studies of interaction between CuO nanoparticles and bovine serum albumin

Recently, the great interests in manufacturing and application of metal oxide nanoparticles in commercial and industrial products have led to focus on the potential impact of these particles on biomacromolecules. In the present study, the interaction of copper oxide (CuO) nanoparticles with bovine serum albumin (BSA) was studied by spectroscopic techniques. The zeta potential value for BSA and CuO nanoparticles with average diameter of around 50 nm at concentration of 10 μM in the deionized (DI) water were −5.8 and −22.5 mV, respectively. Circular dichroism studies did not show any changes in the content of secondary structure of the protein after CuO nanoparticles interaction. Fluorescence data revealed that the fluorescence quenching of BSA by CuO nanoparticles was the result of the formed complex of CuO nanoparticles – BSA. Binding constants and other thermodynamic parameters were determined at three different temperatures. The hydrogen bond interactions are the predominant intermolecular forces to stabilize the CuO nanoparticle – BSA complex. This study provides important insight into the interaction of CuO nanoparticles with proteins, which may be of importance for further application of these nanoparticles in biomedical applications.
Impact of anticoagulation regimen prior to revascularization in patients with non‐ST‐segment elevation acute coronary syndromes: The ACUITY trial

To evaluate the impact of antithrombotic regimens during the medical phase of treatment among 13,819 patients with non‐ST‐segment elevation acute coronary syndromes (NSTE‐ACS) treated with an early invasive strategy in the acute catheterization and urgent intervention triage strategy (ACUITY) trial.
Autistic enterocolitis: is it a histopathological entity?—reply

A series of studies in children with pervasive developmental disorder and gastrointestinal symptoms has reported the presence of a subtle mucosal inflammation, immunohistochemical abnormalities of structure and cellular infiltrate, pro‐inflammatory lymphocyte cytokine profiles, and functional intestinal abnormalities. MacDonald and Domizio question the existence of the mucosal lesion. In contrast, independent replication of the original findings has come from Europe, and North and South America; the data are presented. The willingness of the authors to attribute any mucosal changes to chronic constipation relies heavily on what appears to be a misinterpretation of data that is confounded by the association between cow's milk intolerance and constipation in children. A re‐challenge effect on intestinal symptoms and a biological gradient of mucosal inflammation is evident for an alternative environmental exposure in some children. Application of the research tools and methods that have been developed to examine the pathogenesis of inflammatory bowel disease should be applied to the investigation of affected children in order to further advance our understanding and treatment of this lesion.
Estimating the Effects of Map Error on Habitat Delineation for the California Spotted Owl in Southern California

The reliability of habitat maps that have been generated using Geographic Information Systems (GIS) and image processing of remotely sensed data can be overestimated. Habitat suitability and spatially explicit population viability models are often based on these products without explicit knowledge of the effects of these mapping errors on model results. While research has considered errors in population modeling assumptions, there is no standardized method for measuring the effects of inaccuracies resulting from errors in landscape classification. Using landscape‐scale maps of existing vegetation developed for the USDA Forest Service in southern California from Landsat Thematic Mapper satellite data and GIS modeling, we performed a sensitivity analysis to estimate how mapping errors in vegetation type, forest canopy cover, and tree crown size might affect delineation of suitable habitat for the California spotted owl (Strix occidentalis occidentalis). The resulting simulated uncertainty maps showed an increase in the estimated area of suitable habitat types. Further analysis measuring the fragmentation of the additional patches showed that they were too small to be useful as habitat areas.
A Test Environment for Location‐Based Services Applications

Location‐Based Services (LBS) are the delivery of information to mobile devices customised to location and context of the user. Some research has focused on data content, while other studies have emphasised the role of multimedia communication. However, very few objective tests have been carried out concerning usage and behaviour. In this paper, a conceptual model and a LBS test environment are presented which aim to study the behaviour and interaction between environments, individuals and mobile devices. The test environment was created, for this purpose, with three main components: urban VR models that allow individuals to ‘walk around’ at street level, a mobile device as information source which simulates LBS applications, and software for recording participant actions and reactions within the test environment. Multi‐source data were collected regarding movement tracking, information accessed through mobile device and participant observations using a combination of automated and semi‐automated methods. A case study on pedestrian wayfinding in urban settings is presented. This illustrates how the test environment can be used for LBS applications and how the data collected can be analysed. The research presented in this paper provides a novel approach in studying and understanding the interaction between environments, individuals and mobile devices.
Aortic root volume is associated with contained rupture of the aortic annulus in balloon‐expandable transcatheter aortic valve replacement

Aortic annulus rupture is a rare, but potentially fatal complication of transcatheter aortic valve replacement (TAVR), especially when it occurs by balloon‐expandable devices. In order to improve the predictability of procedures and avoid ruptures we investigated whether or not the aortic root volume measures is a useful indicator of risk, and if it could be useful for the prosthesis size selection.
Denatured states of yeast cytochrome c induced by heat and guanidinium chloride are structurally and thermodynamically different

A sequence alignment of mammalian cytochromes c with yeast iso-1-cytochrome c (y-cyt-c) shows that the yeast protein contains five extra N-terminal residues. We have been interested in understanding the question: What is the role of these five extra N-terminal residues in folding and stability of the protein? To answer this question we have prepared five deletants of y-cyt-c by sequentially removing these extra residues. During our studies on the wild type (WT) protein and its deletants, we observed that the amount of secondary structure in the guanidinium chloride (GdmCl)-induced denatured (D) state of each protein is different from that of the heat-induced denatured (H) state. This finding is confirmed by the observation of an additional cooperative transition curve of optical properties between H and D states on the addition of different concentrations of GdmCl to the already heat denatured WT y-cyt-c and its deletants at pH 6.0 and 68°C. For each protein, analysis of transition curves representing processes, native (N) state ↔ D state, N state ↔ H state, and H state ↔ D state, was done to obtain Gibbs free energy changes associated with all the three processes. This analysis showed that, for each protein, thermodynamic cycle accommodates Gibbs free energies associated with transitions between N and D states, N and H states, and H and D states, the characteristics required for a thermodynamic function. All these experimental observations have been supported by our molecular dynamics simulation studies.