Miracle-dz/UniFAR-FTUs huggingface dataset:
Development of an interatomic potential for the Ni-Al system

We construct an interatomic potential for the Ni-Al system within the embedded-atom method formalism. The potential is based on previously developed accurate potentials for pure Ni and Al. The cross-interactions are fitted to experimental cohesive energy, lattice parameter and elastic constants of B2-NiAl, as well as to ab initio formation energies of several real or imaginary intermetallic compounds with different crystal structures and chemical compositions. The potential accurately reproduces a variety of physical properties of the NiAl and Ni3Al phases, and shows reasonable agreement with experimental and ab initio data for phase stability across the Ni-Al phase diagram. Most of the properties reproduced by the new potential were not involved in the fitting process, which demonstrates its excellent transferability. Advantages and certain weaknesses of the new potential in comparison with other existing potentials are discussed in detail. The potential is expected to be especially suitable for simulations of heterophase interfaces and mechanical behavior of Ni-Al alloys.
Effects of Hand-Washing Facilities with Water and Soap on Diarrhea Incidence among Children under Five Years in Lao People’s Democratic Republic: A Cross-Sectional Study

Diarrhea is a leading cause of death among children under five (U5) in Lao People’s Democratic Republic (PDR). This study assessed the association between the presence of household hand-washing facilities with water and soap and diarrhea episodes among children U5 in Lao PDR. Data from the Lao Social Indicator Survey II were used. The outcome variable was diarrhea episodes in the two weeks preceding the survey. The main predictor variable was the presence of household hand-washing facilities with or without water and/or soap. Mixed-effect logistic regression analysis was used to assess the association, controlling for clustering, and other predictor variables. Of the 8640 households surveyed with 11,404 children, 49.1% possessed hand-washing facilities with both water and soap and 34.7% possessed hand-washing facilities with water alone. Children whose households possessed hand-washing facilities with water alone were significantly more likely to have a diarrhea episode compared to children whose households possessed hand-washing facilities with both water and soap (8.1% vs. 5.9%; odds ratio, 1.49; 95% confidence interval, 1.22–1.81). The association remained significant even after adjusting for other predictors. The absence of soap in hand-washing facilities was associated with higher odds of having a diarrhea episode among children U5 in Lao PDR.
Estimation of Human Center of Mass Position through the Inertial Sensors-Based Methods in Postural Tasks: An Accuracy Evaluation

The estimation of the body’s center of mass (CoM) trajectory is typically obtained using force platforms, or optoelectronic systems (OS), bounding the assessment inside a laboratory setting. The use of magneto-inertial measurement units (MIMUs) allows for more ecological evaluations, and previous studies proposed methods based on either a single sensor or a sensors’ network. In this study, we compared the accuracy of two methods based on MIMUs. Body CoM was estimated during six postural tasks performed by 15 healthy subjects, using data collected by a single sensor on the pelvis (Strapdown Integration Method, SDI), and seven sensors on the pelvis and lower limbs (Biomechanical Model, BM). The accuracy of the two methods was compared in terms of RMSE and estimation of posturographic parameters, using an OS as reference. The RMSE of the SDI was lower in tasks with little or no oscillations, while the BM outperformed in tasks with greater CoM displacement. Moreover, higher correlation coefficients were obtained between the posturographic parameters obtained with the BM and the OS. Our findings showed that the estimation of CoM displacement based on MIMU was reasonably accurate, and the use of the inertial sensors network methods should be preferred to estimate the kinematic parameters.
Musculoskeletal Features without Ataxia Associated with a Novel de novo Mutation in KCNA1 Impairing the Voltage Sensitivity of Kv1.1 Channel

The KCNA1 gene encodes the α subunit of the voltage-gated Kv1.1 potassium channel that critically regulates neuronal excitability in the central and peripheral nervous systems. Mutations in KCNA1 have been classically associated with episodic ataxia type 1 (EA1), a movement disorder triggered by physical and emotional stress. Additional features variably reported in recent years include epilepsy, myokymia, migraine, paroxysmal dyskinesia, hyperthermia, hypomagnesemia, and cataplexy. Interestingly, a few individuals with neuromyotonia, either isolated or associated with skeletal deformities, have been reported carrying variants in the S2–S3 transmembrane segments of Kv1.1 channels in the absence of any other symptoms. Here, we have identified by whole-exome sequencing a novel de novo variant, T268K, in KCNA1 in a boy displaying recurrent episodes of neuromyotonia, muscle hypertrophy, and skeletal deformities. Through functional analysis in heterologous cells and structural modeling, we show that the mutation, located at the extracellular end of the S3 helix, causes deleterious effects, disrupting Kv1.1 function by altering the voltage dependence of activation and kinetics of deactivation, likely due to abnormal interactions with the voltage sensor in the S4 segment. Our study supports previous evidence suggesting that specific residues within the S2 and S3 segments of Kv1.1 result in a distinctive phenotype with predominant musculoskeletal presentation.
Enantiomeric distribution of some monoterpenes in the essential oils of some Salvia species

The genus Salvia (Lamiaceae) is represented in Turkey by 89 species, of which 45 are endemic. The essential oils obtained by hydrodistillation from different Salvia spp. were analysed by GC–MS. Enantiomeric separation of some constituents in these oils were determined by MD-GC–MS. α-Pinene, β-pinene, camphor, limonene, linalool and borneol, mainly contained in Salvia oils, were investigated for their enantiomeric distributions. Copyright © 2001 John Wiley & Sons, Ltd.
Toll-Like Receptors in Acute Kidney Injury

Acute kidney injury (AKI) is an important health problem, affecting 13.3 million individuals/year. It is associated with increased mortality, mainly in low- and middle-income countries, where renal replacement therapy is limited. Moreover, survivors show adverse long-term outcomes, including increased risk of developing recurrent AKI bouts, cardiovascular events, and chronic kidney disease. However, there are no specific treatments to decrease the adverse consequences of AKI. Epidemiological and preclinical studies show the pathological role of inflammation in AKI, not only at the acute phase but also in the progression to chronic kidney disease. Toll-like receptors (TLRs) are key regulators of the inflammatory response and have been associated to many cellular processes activated during AKI. For that reason, a number of anti-inflammatory agents targeting TLRs have been analyzed in preclinical studies to decrease renal damage during AKI. In this review, we updated recent knowledge about the role of TLRs, mainly TLR4, in the initiation and development of AKI as well as novel compounds targeting these molecules to diminish kidney injury associated to this pathological condition.
Synthesis of Silsesquioxanes with Substituted Triazole Ring Functionalities and Their Coordination Ability

A synthesis of a series of mono-T8 and difunctionalized double-decker silsesquioxanes bearing substituted triazole ring(s) has been reported within this work. The catalytic protocol for their formation is based on the copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) process. Diverse alkynes were in the scope of our interest—i.e., aryl, hetaryl, alkyl, silyl, or germyl—and the latter was shown to be the first example of terminal germane alkyne which is reactive in the applied process’ conditions. From the pallet of 15 compounds, three of them with pyridine-triazole and thiophenyl-triazole moiety attached to T8 or DDSQ core were verified in terms of their coordinating properties towards selected transition metals, i.e., Pd(II), Pt(II), and Rh(I). The studies resulted in the formation of four SQs based coordination compounds that were obtained in high yields up to 93% and their thorough spectroscopic characterization is presented. To our knowledge, this is the first example of the DDSQ-based molecular complex possessing bidentate pyridine-triazole ligand binding two Pd(II) ions.
Aging and the (Chemical) Senses: Implications for Food Behaviour Amongst Elderly Consumers

The growing aging population are increasingly suffering from the negative health consequences of the age-related decline in their senses, especially their chemical senses. Unfortunately, however, unlike for the higher senses of vision and hearing, there is currently nothing that can be done to bring back the chemical senses once they are lost (or have started their inevitable decline). The evidence suggests that such chemosensory changes can result in a range of maladaptive food behaviours, including the addition of more salt and sugar to food and drink in order to experience the same taste intensity while, at the same time, reducing their overall consumption because food has lost its savour. Here, though, it is also important to stress the importance of the more social aspects of eating and drinking, given the evidence suggesting that a growing number of older individuals are consuming more of their meals alone than ever before. Various solutions have been put forward in order to try to enhance the food experience amongst the elderly, including everything from optimising the product-intrinsic food inputs provided to the remaining functional senses through to a variety of digital interventions. Ultimately, however, the aim has to be to encourage healthier patterns of food consumption amongst this rapidly-growing section of the population by optimising the sensory, nutritional, social, and emotional aspects of eating and drinking. An experimental dinner with the residents of one such home where nostalgic-flavoured healthy ice-creams were served is described.
Kinetic Modeling and Meta-Analysis of the Bacillus subtilis SigB Regulon during Spore Germination and Outgrowth

The exponential increase in the number of conducted studies combined with the development of sequencing methods have led to an enormous accumulation of partially processed experimental data in the past two decades. Here, we present an approach using literature-mined data complemented with gene expression kinetic modeling and promoter sequence analysis. This approach allowed us to identify the regulon of Bacillus subtilis sigma factor SigB of RNA polymerase (RNAP) specifically expressed during germination and outgrowth. SigB is critical for the cell’s response to general stress but is also expressed during spore germination and outgrowth, and this specific regulon is not known. This approach allowed us to (i) define a subset of the known SigB regulon controlled by SigB specifically during spore germination and outgrowth, (ii) identify the influence of the promoter sequence binding motif organization on the expression of the SigB-regulated genes, and (iii) suggest additional sigma factors co-controlling other SigB-dependent genes. Experiments then validated promoter sequence characteristics necessary for direct RNAP–SigB binding. In summary, this work documents the potential of computational approaches to unravel new information even for a well-studied system; moreover, the study specifically identifies the subset of the SigB regulon, which is activated during germination and outgrowth.
Valor do Diâmetro do Átrio Esquerdo com Escore CHA2DS2-Vasc na Predição da Trombose Atrial Esquerda/Trombose de Apêndice Atrial Esquerdo na Fibrilação Atrial Não Valvar

Resumo Fundamentos A fibrilação atrial é a arritmia persistente mais comum e é o principal fator que leva ao tromboembolismo. Objetivo Investigar o valor do diâmetro do átrio esquerdo combinado com o escore CHA2DS2-VASc na predição da trombose atrial esquerda/trombose de apêndice atrial esquerdo na fibrilação atrial não valvar. Métodos Trata-se de estudo retrospectivo. 238 pacientes com fibrilação atrial não valvar foram selecionados e divididos em dois grupos: trombose e não trombose. Determinou-se o escore CHA2DS2-VASc. Valores de p<0,05 foram considerados estatisticamente significativos. Resultados A análise de regressão logística multivariada revelou que histórico de acidente vascular cerebral/ataque isquêmico transitório, doença vascular, escore CHA2DS2-VASc, DAE, DDFVE e FEVE foram fatores de risco independentes para trombose atrial esquerda/trombose de apêndice atrial esquerdo (p<0,05). A análise da curva ROC ( Receiver Operating Characteristic ) revelou que a área sob a curva para o escore CHA2DS2-VASc na predição de trombose atrial esquerda/trombose de apêndice atrial esquerdo foi de 0,593 quando o escore CHA2DS2-VASc foi ≥3 pontos, e a sensibilidade e especificidade foram 86,5% e 32,6%, respectivamente, enquanto a área sob a curva para o DAE na predição de trombose atrial esquerda/trombose de apêndice atrial esquerdo foi 0,786 quando o DAE foi ≥44,17 mm, e a sensibilidade e especificidade foram 89,6% e 60,9%, respectivamente. Entre os diferentes grupos CHA2DS2-VASc, a taxa de incidência de trombose atrial esquerda/trombose de apêndice atrial esquerdo em pacientes com DAE ≥44,17 mm foi maior do que em pacientes com DAE <44,17 mm (p <0,05). Conclusão O escore CHA2DS2-VASc e o DAE estão correlacionados com a trombose atrial esquerda/trombose de apêndice atrial esquerdo na fibrilação atrial não valvar. Para pacientes com escore CHA2DS2-VASc de 0 ou 1, quando o DAE é ≥44,17 mm, o risco de trombose atrial esquerda/trombose de apêndice atrial esquerdo permaneceu alto. (Arq Bras Cardiol. 2020; [online].ahead print, PP.0-0)
Mortality of Pandrug-Resistant Klebsiella pneumoniae Bloodstream Infections in Critically Ill Patients: A Retrospective Cohort of 115 Episodes

Background: The increased frequency of bacteraemias caused by pandrug-resistant Klebsiella pneumoniae (PDR-Kp) has significant implications. The aim of the present study was to identify predictors associated with mortality of PDR-Kp bacteraemias. Methods: Patients with monomicrobial bacteraemia due to PDR-Kp were included. K. pneumoniae was considered PDR if it showed resistance to all available groups of antibiotics. Primary outcome was 30-day mortality. Minimum inhibitory concentrations (MICs) of meropenem, tigecycline, fosfomycin, and ceftazidime/avibactam were determined by Etest, whereas for colistin, the broth microdilution method was applied. blaKPC, blaVIM, blaNDM, and blaOXA genes were detected by PCR. Results: Among 115 PDR-Kp bacteraemias, the majority of infections were primary bacteraemias (53; 46.1%), followed by catheter-related (35; 30.4%). All isolates were resistant to tested antimicrobials. blaKPC was the most prevalent carbapenemase gene (98 isolates; 85.2%). Thirty-day mortality was 39.1%; among 51 patients with septic shock, 30-day mortality was 54.9%. Multivariate analysis identified the development of septic shock, Charlson comorbidity index, and bacteraemia other than primary or catheter-related as independent predictors of mortality, while a combination of at least three antimicrobials was identified as an independent predictor of survival. Conclusions: Mortality of PDR-Kp bloodstream infections was high. Administration of at least three antimicrobials might be beneficial for infections in critically ill patients caused by such pathogens.
With or without internal limiting membrane peeling during idiopathic epiretinal membrane surgery: A meta-analysis

Background Although previously published meta-analyses have compared the surgical effects between the methods of Idiopathic epiretinal membrane (iERM) removal with or without ILM peeling, they did not reach an agreement. Purpose We aimed to provide more evidence for the treatment of iERM and whether additional ILM peeling was better or not by analyzing more updated studies and randomized control trials (RCTs). Method The search was conducted in Pubmed, Embase, Cochrane Library, Web of Science and Open Grey without language limitation and the studies included were from inception to December 2019. All studies of iERM with or without ILM peeling showed at least one of outcomes, such as best-corrected visual acuity (BCVA), central macular thickness (CMT) and recurrence of ERM. The pooled results between above groups were showed by the mean differences (MDs) and risk ratios (RR) with corresponding 95% confidence intervals (CIs). Result In total, 1645 eyes of five randomized controlled trials (RCTs) and fifteen retrospective studies were included. The short-term (<12 months) BCVA improvement in both groups showed no significant difference (MD = -0.01; 95% CI = -0.02 to 0.01; P = 0.36). However, the BCVA improvement was significantly better in ILM peeling eyes than in those without ILM peeling when considering the risk bias (MD = -0.04; 95% CI = -0.07 to -0.01; P = 0.008). The short-term (<12 months) CMT had a higher reduction in non ILM peeling group (MD = -9.02; 95% CI = -12.51 to -5.54; P < 0.00001) and the recurrence of ERM in ILM peeling group was lower (P < 0.00001). The long-term (≥12months) BCVA improvement ((MD = -0.00; 95% CI = -0.03 to 0.03; P = 0.97) and reduction of long-term (≥12months) CMT (MD = -1.14; 95% CI = -7.14 to -4.86; P = 0.71) were similar in both groups. Conclusion By considering the risk of bias, we should determine whether ILM peeling is beneficial for short-term changes in BCVA in patients with iERM. Nevertheless, further studies are needed to confirm this. iERM removal without ILM peeling can improve the short-term decrease in CMT and ILM peeling decreases the recurrence of ERM, but the long-term changes in BCVA and CMT are similar with or without ILM peeling. There is a need for a true large scale randomized trial that will also include microperimetry and other functional measures.
Highly selective and sensitive CdS thin film sensors for detection of NO2 gas

We demonstrate the preparation of cadmium sulfide (CdS) thin films via a facile chemical bath deposition method. The CdS films have been characterized by various techniques, such as, X-ray diffraction (XRD), energy dispersive X-ray (EDAX), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). Gas sensing performance of CdS thin films was tested at room temperature (38 °C) for oxidizing (NO2, Cl2) and reducing gases (H2S, NH3, C2H5OH, CH3OH). CdS films were found to be highly selective and sensitive to NO2 with a maximum response of 61% at 200 ppm with a fast response time of 50 s and 81% stability. Furthermore, the sensor is able to detect up to low (5 ppm) concentration of NO2 gas with a reasonable response (5%). The plausible mechanism(s) of NO2 sensing has been discussed.
Habits Heart App for Patient Engagement in Heart Failure Management: Pilot Feasibility Randomized Trial

Background Due to the complexity and chronicity of heart failure, engaging yet simple patient self-management tools are needed. Objective This study aimed to assess the feasibility and patient engagement with a smartphone app designed for heart failure. Methods Patients with heart failure were randomized to intervention (smartphone with the Habits Heart App installed and Bluetooth-linked scale) or control (paper education material) groups. All intervention group patients were interviewed and monitored closely for app feasibility while receiving standard of care heart failure management by cardiologists. The Atlanta Heart Failure Knowledge Test, a quality of life survey (Kansas City Cardiomyopathy Questionnaire), and weight were assessed at baseline and final visits. Results Patients (N=28 patients; intervention: n=15; control: n=13) with heart failure (with reduced ejection fraction: 15/28, 54%; male: 20/28, 71%, female: 8/28, 29%; median age 63 years) were enrolled, and 82% of patients (N=23; intervention: 12/15, 80%; control: 11/13, 85%) completed both baseline and final visits (median follow up 60 days). In the intervention group, 2 out of the 12 patients who completed the study did not use the app after study onboarding due to illnesses and hospitalizations. Of the remaining 10 patients who used the app, 5 patients logged ≥1 interaction with the app per day on average, and 2 patients logged an interaction with the app every other day on average. The intervention group averaged 403 screen views (per patient) in 56 distinct sessions, 5-minute session durations, and 22 weight entries per patient. There was a direct correlation between duration of app use and improvement in heart failure knowledge (Atlanta Heart Failure Knowledge Test score; ρ=0.59, P=.04) and quality of life (Kansas City Cardiomyopathy Questionnaire score; ρ=0.63, P=.03). The correlation between app use and weight change was ρ=–0.40 (P=.19). Only 1 out of 11 patients in the control group retained education material by the follow-up visit. Conclusions The Habits Heart App with a Bluetooth-linked scale is a feasible way to engage patients in heart failure management, and barriers to app engagement were identified. A larger multicenter study may be warranted to evaluate the effectiveness of the app. Trial Registration ClinicalTrials.gov NCT03238729; http://clinicaltrials.gov/ct2/show/NCT03238729
Amorphous materials: Properties, structure, and durability: Structure of Mg- and Mg/Ca aluminosilicate glasses: 27Al NMR and Raman spectroscopy investigations

Abstract The structure and properties of glasses and melts in the MgO-Al2O3-SiO2 (MAS) and CaO-MgOAl2O3- SiO2 (CMAS) systems play an important role in Earth and material sciences. Aluminum has a crucial influence in these systems, and its environment is still questioned. In this paper, we present new results using Raman spectroscopy and 27Al nuclear magnetic resonance on MAS and CMAS glasses. We propose an Al/Si tetrahedral distribution in the glass network in different Qn species for silicon and essentially in Q4 and VAl for aluminum. For the CMAS glasses, an increase of VAl and VIAl is clearly visible as a function of the increase of Mg/Ca ratio in the (Ca,Mg)3Al2Si3O12 (garnet) and (Ca,Mg)AlSi2O8 (anorthite) glass compositions. In the MAS system, the proportion of VAl and VIAl increases with decreasing SiO2 and, similarly with calcium aluminosilicate glasses, the maximum of VAl is located in the center of the ternary system.
Preliminary Evaluation of 3D Printed Chitosan/Pectin Constructs for Biomedical Applications

In the present study, chitosan (CS) and pectin (PEC) were utilized for the preparation of 3D printable inks through pneumatic extrusion for biomedical applications. CS is a polysaccharide with beneficial properties; however, its printing behavior is not satisfying, rendering the addition of a thickening agent necessary, i.e., PEC. The influence of PEC in the prepared inks was assessed through rheological measurements, altering the viscosity of the inks to be suitable for 3D printing. 3D printing conditions were optimized and the effect of different drying procedures, along with the presence or absence of a gelating agent on the CS-PEC printed scaffolds were assessed. The mean pore size along with the average filament diameter were measured through SEM micrographs. Interactions among the characteristic groups of the two polymers were evident through FTIR spectra. Swelling and hydrolysis measurements confirmed the influence of gelation and drying procedure on the subsequent behavior of the scaffolds. Ascribed to the beneficial pore size and swelling behavior, fibroblasts were able to survive upon exposure to the ungelated scaffolds.