Miracle-dz/UniFAR-FTUs huggingface dataset:
Lattice constants from semilocal density functionals with zero-point phonon correction

In a standard Kohn-Sham density functional calculation, the total energy of a crystal at zero temperature is evaluated for a perfect static lattice of nuclei, and minimized with respect to the lattice constant. Sometimes a zero-point vibrational energy, whose anharmonicity expands the minimizing or equilibrium lattice constant, is included in the calculation or (as here) used to correct the experimental reference value for the lattice constant to that for a static lattice. A simple model for this correction, based on the Debye and Dugdale-MacDonald approximations, requires as input only readily-available parameters of the equation of state, plus the experimental Debye temperature. However, due in particular to the rough Dugdale-MacDonald estimation of Grüneisen parameters for diatomic solids, this simple model is found to overestimate the correction by about a factor of two for some solids in the diamond and zinc-blende structures. Using the quasi-harmonic phonon frequencies calculated from density functional perturbation theory gives a more accurate zero-point anharmonic expansion (ZPAE) correction. The error statistics for the lattice constants of various semilocal density functionals for the exchange-correlation energy are however little changed by improving the ZPAE correction. The Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) for solids (PBEsol) and the revised Tao-Perdew-Staroverov-Scuseria (revTPSS) meta-GGA, the latter implemented here selfconsistently in BAND, applied to a test set of 58 solids, remain the most accurate of the functionals tested, with mean absolute relative errors below 0.7% for the lattice constants. The most positive and most negative revTPSS relative errors tend to occur for solids where full nonlocality (missing
Role of Marital Relationship Quality in Emotional Disturbance and Personal Growth of Women with Infertility: A Cross-Sectional Study

Background: Infertility is a stressful condition that can lead to either emotional disturbance or personal growth. Marital relationship is one of the factors affecting the consequences of infertility. This study aimed to explore the role of marital relationship quality in development of women's personal growth after experiencing infertility. Materials and Methods: In the cross-sectional study, 122 infertile women (mean age 28.79 ± 6.3) were invited to complete the survey, including ENRICH Marital Satisfaction Scale, Posttraumatic Growth, Fertility problem inventory, State-Trait Anxiety Inventory, and Beck Inventory Depression. Results: Higher scores of quality of marital relationships were a protective factor against infertility stress and state/ trait anxiety. Additionally, infertility stress was a strong negative predictor of personal growth. Furthermore, infertile women with a high level of marital relationships may have more chances to experience personal growth rather than stress in infertility treatments. Conclusion: The study suggests that high quality of marital relationships may provide positive opportunities for women’s personal growth after experiencing infertility.
Integrated analysis of the association between methionine cycle and risk of moyamoya disease

The role of methionine (Met) cycle in the pathogenesis and progression of cardiovascular and cerebrovascular diseases has been established, but its association with moyamoya disease (MMD) has rarely been studied. This study aimed to analyze the levels of Met cycle‐related metabolites and constructed a risk model to explore its association with the risk of MMD.
Clinical investigation of the GORE drug-coated PTA balloon catheter for CE mark approval

ABSTRACT Objectives Paclitaxel-coated balloon angioplasty has been established as the first-line therapy for femoropopliteal artery disease. The primary objectives of the study were to evaluate the performance and the safety of the GORE-DCB Catheter in the treatment of atherosclerotic femoropopliteal lesions in patients with peripheral artery disease for CE-Mark approval. Methods Prospective, single-arm, multicenter study with 24 months follow-up. The GORE-DCB Catheter consists of a drug-coated nylon (inner layer)/ePTFE (outer layer) composite balloon. The ePTFE layer is coated with paclitaxel (concentration: 3.5 μg/mm2) and the excipient stearic acid/tromethamine (tris). The primary endpoints were 6-month late lumen loss (LLL) and 30-day of freedom from Major Adverse Events (MAE). Results Fifty-two subjects were enrolled, 69% men, median age 69 (49–83) years. Acute device success was 100%, the 30-day MAE rate was zero. Study primary endpoint of LLL (−0.17 mm) showed significant superiority compared to the performance goal of uncoated PTA balloon catheters from literature. At 1 and 2 years, primary patency rates were 81.8% and 68.7%, respectively, and freedom from clinically driven target lesion revascularization rates was 87.9% and 83.4%, respectively. Conclusion The study demonstrates that the treatment of lesions in femoropopliteal arteries with the GORE-DCB Catheter is safe and effective.
The influence of liver transplantation on the interplay between gut microbiome and bile acid homeostasis in children with biliary atresia

Background: Biliary atresia (BA) causes neonatal cholestasis and rapidly progresses into cirrhosis if left untreated. Kasai portoenterostomy may delay cirrhosis. BA remains among the most common indications for liver transplantation (LT) during childhood. Liver function and gut microbiome are interconnected. Disturbed liver function and enterohepatic signaling influence microbial diversity. We, herein, investigate the impact of LT and reestablishment of bile flow on gut microbiome–bile acid homeostasis in children with BA before (pre, n = 10), 3 months (post3m, n = 12), 12 months (post12m, n = 9), and more than 24 months (post24 + m, n = 12) after LT. Methods: We analyzed the intestinal microbiome of BA patients before and after LT by 16S-rRNA-sequencing and bioinformatics analyses, and serum primary and secondary bile acid levels. Results: The gut microbiome in BA patients exhibits a markedly reduced alpha diversity in pre (p = 0.015) and post3m group (p = 0.044), and approximated healthy control groups at later timepoints post12m (p = 1.0) and post24 + m (p = 0.74). Beta diversity analysis showed overall community structure similarities of pre and post3m (p = 0.675), but both differed from the post24 + m (p < 0.001). Longitudinal analysis of the composition of the gut microbiome revealed the Klebsiella genus to show increased abundance in the post24 + m group compared with an age-matched control (p = 0.029). Secondary bile acid production increased 2+ years after LT (p = 0.03). Multivariable associations of microbial communities and clinical metadata reveal several significant associations of microbial genera with tacrolimus and mycophenolate mofetil–based immunosuppressive regimens. Conclusions: In children with BA, the gut microbiome shows strongly reduced diversity before and shortly after LT, and approximates healthy controls at later timepoints. Changes in diversity correlate with altered secondary bile acid synthesis at 2+ years and with the selection of different immunosuppressants.
PTEN‐induced kinase 1 is associated with renal aging, via the cGAS‐STING pathway

Mitochondrial dysfunction is considered to be an important mediator of the pro‐aging process in chronic kidney disease, which is continuously increasing worldwide. Although PTEN‐induced kinase 1 (PINK1) regulates mitochondrial function, its role in renal aging remains unclear. We investigated the association between PINK1 and renal aging, especially through the cGAS‐STING pathway, which is known to result in an inflammatory phenotype. Pink1 knockout (Pink1−/−) C57BL/6 mice and senescence‐induced renal tubular epithelial cells (HKC‐8) treated with H2O2 were used as the renal aging models. Extensive analyses at transcriptomic‐metabolic levels have explored changes in mitochondrial function in PINK1 deficiency. To investigate whether PINK1 deficiency affects renal aging through the cGAS‐STING pathway, we explored their expression levels in PINK1 knockout mice and senescence‐induced HKC‐8 cells. PINK1 deficiency enhances kidney fibrosis and tubular injury, and increases senescence and the senescence‐associated secretory phenotype (SASP). These phenomena were most apparent in the 24‐month‐old Pink1−/− mice and HKC‐8 cells treated with PINK1 siRNA and H2O2. Gene expression analysis using RNA sequencing showed that PINK1 deficiency is associated with increased inflammatory responses, and transcriptomic and metabolomic analyses suggested that PINK1 deficiency is related to mitochondrial metabolic dysregulation. Activation of cGAS‐STING was prominent in the 24‐month‐old Pink1−/− mice. The expression of SASPs was most noticeable in senescence‐induced HKC‐8 cells and was attenuated by the STING inhibitor, H151. PINK1 is associated with renal aging, and mitochondrial dysregulation by PINK1 deficiency might stimulate the cGAS‐STING pathway, eventually leading to senescence‐related inflammatory responses.
Bacteria‐instructed B cells cross‐prime naïve CD8 + T cells triggering effective cytotoxic responses

In addition to triggering humoral responses, conventional B cells have been described in vitro to cross‐present exogenous antigens activating naïve CD8+ T cells. Nevertheless, the way B cells capture these exogenous antigens and the physiological roles of B cell‐mediated cross‐presentation remain poorly explored. Here, we show that B cells capture bacteria by trans‐phagocytosis from previously infected dendritic cells (DC) when they are in close contact. Bacterial encounter “instructs” the B cells to acquire antigen cross‐presentation abilities, in a process that involves autophagy. Bacteria‐instructed B cells, henceforth referred to as BacB cells, rapidly degrade phagocytosed bacteria, process bacterial antigens and cross‐prime naïve CD8+ T cells which differentiate into specific cytotoxic cells that efficiently control bacterial infections. Moreover, a proof‐of‐concept experiment shows that BacB cells that have captured bacteria expressing tumor antigens could be useful as novel cellular immunotherapies against cancer.
A phase 1 study to investigate the absorption, distribution, metabolism and excretion of brepocitinib in healthy males using a 14C‐microdose approach

Brepocitinib is a tyrosine kinase 2/Janus kinase 1 inhibitor being investigated for the treatment of several autoimmune diseases. This study assessed the absorption, distribution, metabolism and excretion of oral brepocitinib, and the absolute oral bioavailability (F) and fraction absorbed (Fa) using a 14C microtracer approach.
Education Level Modulates the Presence of Poststroke Depression and Anxiety, But It Depends on Age

Abstract Depression and anxiety are common complications after stroke and little is known about the modulatory roles of education and age. Our study aimed to evaluate the modulatory effects of education level on anxiety and depression after stroke and their effect on each age group. Adults with first stroke took part in this cross-sectional observational clinical study. We used the following instruments: Hospital Anxiety and Depression Scale (HADS), Montreal Cognitive Scale, Pittsburgh Sleep Quality Index, Barthel index, and Functional Independence Measure. There were 89 patients. The mean (SD) age was 58.01 (13) years, mean (SD) years of education was 9.91 (5.22), 55.1% presented depression symptoms and 47.2% anxiety symptoms, 56.2% were young adults and 43.8% were older adults. We identified a negative association between education and anxiety score (r = −0. 269, p = 0.011) and depression score (r = −0.252, p = 0.017). In the linear regression analysis, we found that education is negatively associated with HADS, but this influence was more consistent in young adults. In conclusion, a higher education level reduces the risk of depression and anxiety, but their effect is less consistent in older adults.
Advances in understanding the function of alpha-synuclein: implications for Parkinson’s disease

Abstract The critical role of alpha-synuclein in Parkinson’s disease represents a pivotal discovery. Some progress has been made over recent years in identifying disease-modifying therapies for Parkinson’s disease that target alpha-synuclein. However, these treatments have not yet shown clear efficacy in slowing the progression of this disease. Several explanations exist for this issue. The pathogenesis of Parkinson’s disease is complex and not yet fully clarified and the heterogeneity of the disease, with diverse genetic susceptibility and risk factors and different clinical courses, adds further complexity. Thus, a deep understanding of alpha-synuclein physiological and pathophysiological functions is crucial. In this review, we first describe the cellular and animal models developed over recent years to study the physiological and pathological roles of this protein, including transgenic techniques, use of viral vectors and intracerebral injections of alpha-synuclein fibrils. We then provide evidence that these tools are crucial for modelling Parkinson’s disease pathogenesis, causing protein misfolding and aggregation, synaptic dysfunction, brain plasticity impairment and cell-to-cell spreading of alpha-synuclein species. In particular, we focus on the possibility of dissecting the pre- and postsynaptic effects of alpha-synuclein in both physiological and pathological conditions. Finally, we show how vulnerability of specific neuronal cell types may facilitate systemic dysfunctions leading to multiple network alterations. These functional alterations underlie diverse motor and non-motor manifestations of Parkinson’s disease that occur before overt neurodegeneration. However, we now understand that therapeutic targeting of alpha-synuclein in Parkinson’s disease patients requires caution, since this protein exerts important physiological synaptic functions. Moreover, the interactions of alpha-synuclein with other molecules may induce synergistic detrimental effects. Thus, targeting only alpha-synuclein might not be enough. Combined therapies should be considered in the future.
Development of a novel immunoFET technology‐based POC assay for detection of Leishmania donovani and Leishmania major

Leishmaniasis is considered as one of the 20 neglected tropical diseases. Current methods of leishmanial diagnosis depend on conventional laboratory‐based techniques, which are time‐consuming, costly and require special equipment and trained personnel. In this context, we aimed to provide an immuno field effect transistors (ImmunoFET) biosensor that matches the conventional standards for point‐of‐care (POC) monitoring and detection of Leishmania (L.) donovani/Leishmania major. Crude antigens prepared by repeated freeze thawing of L. donovani/L. major stationary phase promastigotes were used for ELISA and ImmunoFETs. Lesishmania‐specific antigens were serially diluted in 1× PBS from a concentration of 106–102 parasites/mL. A specific polyclonal antibody‐based sandwich ELISA was established for the detection of Leishmania antigens. An immunoFET technology‐based POC novel assay was constructed for the detection of Leishmania antigens. Interactions between antigen–antibody at the gate surface generate an electrical signal that can be measured by semiconductor field‐effect principles. Sensitivity was considered and measured as the change in current divided by the initial current. The final L. donovani/L. major crude antigen protein concentrations were measured as 1.50 mg/mL. Sandwich ELISA against the Leishmania 40S ribosomal protein detected Leishmania antigens could detect as few as 100 L. donovani/L. major parasites. An immunoFET biosensor was constructed based on the optimization of aluminium gallium nitride/gallium nitride (AlGaN/GaN) surface oxidation methods. The device surface was composed by an AlGaN/GaN wafer with a 23 nm AlGaN barrier layer, a 2 μm GaN layer on the silicon carbide (SiC) substrate for Leishmania binding, and coated with a specific antibody against the Leishmania 40S ribosomal protein, which was successfully detected at concentrations from 106 to 102 parasites/mL in 1× PBS. At the concentration of 104 parasites, the immunoFETs device sensitivities were 13% and 0.052% in the sub‐threshold regime and the saturation regime, respectively. Leishmania parasites were successfully detected by the ImmunoFET biosensor at a diluted concentration as low as 150 ng/mL. In this study, the developed ImmunoFET biosensor performed well. ImmunoFET biosensors can be used as an alternative diagnostic method to ELISA. Increasing the sensitivity and optimization of immuno‐FET biosensors might allow earlier and faster detection of leishmaniasis.
Establishment and validation of haematological reference intervals for newborns aged 5 to 28 days in Nanjing, China

ABSTRACT Background: China lacks a standard for reference intervals (RIs) of complete blood cell (CBC) counts in newborns. This study aimed to determine local haematological RIs for newborns. Methods: This prospective study was conducted from January 2020 to December 2020 in Nanjing Maternity and Child Health Care Hospital. We collected capillary blood specimens from 497 healthy newborns aged 5–28 days. We calculated the RIs as nonparametric 2.5th to 97.5th percentiles and 90% confidence intervals following the EP28-A3c guideline. We validated the RIs in another 20 specimens from healthy newborns. Results: The RIs for the 18 CBC parameters were: white blood cell count 7.17–15.69 × 109/L; monocytes# 0.52–1.66 × 109/L; Mono% 5.7–14.1; eosinophils# 0.16–1.08 × 109/L; Eos% 1.5–8.9; Lymphocytes# 4.04–8.08 × 109/L; Lymph% 40.1–67.8; Neutrophils# 1.59–6.41 × 109/L; Neut% 18.1–46.7; Basophils# 0.00–0.04 × 109/L; Baso% 0.0–0.4; red blood cell count 3.38–5.89 × 1012/L; haemoglobin (Hb) 116–198 g/L; Hematocrit % 35.2–61.2; mean corpuscular Hb (MCH) 30.9–36.3 pg/L; MCH concentration 310–341 g/L; mean corpuscular volume 94.5–112.2 fL; and platelets 210–610 × 109/L. The RIs had a conformity rate of 90%–100% in the validation specimens. Conclusion: We established region-specific RIs for CBC parameters in healthy newborns to help diagnose haematological disease in neonates.
All surgical supra-annular aortic valvar tissue prostheses are labelled too large

Abstract OBJECTIVES Surgical supra-annular aortic valvar tissue prostheses are labelled in an inconsistent and confusing manner. If the replaced valve is too small for a given patient, the risk of patient-prosthesis mismatch is increased, which is associated with the risk of morbidity and mortality. The labelled diameter (LD) of these valves should coincide with the inflow orifice diameter (IOD). Therefore, our goal was to measure all relevant IODs. METHODS Valvar design was assessed in terms of the intended position of the valve in relation to the patient’s annulus. The IODs of all available supra-annular aortic valvar prostheses were measured using a conical gauge. The IODs were compared to the LDs. We searched for instructions for use, websites, packing boxes and regulatory institutions involved in the process. RESULTS Eight valve models from 4 manufacturers were included. None of these valves were clearly labelled as supra-annular on the packing box, although for 3, the supra-annular label could be found in the written specifications. All valves had an IOD smaller than their LD, with a median difference of 15% (range: 4%–25%). The departure from LD differed per valve model and valve size. CONCLUSIONS Valve packages should be labelled accurately and clearly so that surgeons can make a well-informed choice. Currently essential information is missing because the intended position in relation to the annulus is not consistently marked on the packing boxes, and valve sizes are labelled incorrectly. We propose a change for the better: relabel all valves according to their true IOD in a structured manner.
The Relationship Between Cortical Thickness and Executive Function Measures in Children With and Without ADHD

Objective: Attention Deficit Hyperactivity Disorder (ADHD) is characterized by inattention, hyperactivity, and impulsivity; however, other executive function dysregulation is common, including inhibition and working memory. This study aims to identify CT differences based on executive function performance in individuals with and without ADHD. Methods: Data for this study was acquired from the Adolescent Brain and Cognitive Development (ABCD) database (61 ADHD, and 61 age and sex matched controls). General linear models were used to assess relationships between measures, CT, and diagnosis. Results: We found a significant relation between CT and working memory scores in the right precentral area. Additionally, we found significant interactions between CT, diagnosis, and measure outcome in the Flanker assessment (in the left fusiform area) and the attention score of the CBCL (in the right precentral region). Conclusion: This suggests that there may be different relationships that exist between CT and executive function in children with ADHD.
Tight Weyl-Heisenberg Frames in

Tight Weyl-Heisenberg frames in ( ) are the tool for short-time Fourier analysis in discrete time. They are closely related to paraunitary modulated filter banks and are studied here using techniques of the filter bank theory. Good resolution of short-time Fourier analysis in the joint time-frequency plane is not attainable unless some redundancy is introduced. That is the reason for considering overcomplete Weyl-Heisenberg expansions. The main result of this correspondence is a complete parameterization of finite length tight Weyl-Heisenberg frames in ( ) with arbitrary rational oversampling ratios. This parame- terization follows from a factorization of polyphase matrices of paraunitary modulated filter banks, which is introduced first.
A Backward Euler Method Based Thévenin Equivalent Integral Model for Full-bridge Modular Multi-level Converters

Abstract –The Thévenin equivalent electromagnetic transient model of the full-bridge modular multi-level converter adopts Dommel's Algorithm to discretize individual capacitor to maintain the identity of each switching level and achieves significant CPU time savings. This article presents an enhanced integral full-bridge modular multi-level converter model with built-in efficient sorting algorithms. Basically it achieves further speedup from the traditional equivalent algorithm by assuming the switch's “OFF” condition as an ideal open circuit, by using the A-stable backward Euler integration method instead of the trapezoidal rule to discretize the individual capacitor in each sub-module and by using the proposed efficient capacitor voltage sorting algorithm. Then the blocking implementation method and the way to simulate the open and short-circuit faults of the internal full-bridge modular multi-level converter devices are also provided to make the full-bridge modular multi-level converter model complete and effective. The validity and scalabilities of the presented model are demonstrated using closed-loop simulation of a back-to-back high-voltage DC system and open-loop simulations of full-bridge modular multi-level converters. The results obtained from both demonstrations have shown that the presented integral model is able to accurately simulate the typical behaviors of the full-bridge modular multi-level converter during normal operation and AC/DC network transients.