Miracle-dz/UniFAR-FTUs huggingface dataset:
Uncertainty of exchange‐correlation functionals in density functional theory calculations for lithium‐based solid electrolytes on the case study of lithium phosphorus oxynitride

Amorphous lithium phosphorus oxynitride (LIPON) has emerged as a promising solid electrolyte for all‐solid‐state thin‐film lithium batteries. In this context, the use of theoretical modeling to characterize, understand, or screen material properties is becoming increasingly important to complement experimental analysis or elucidate features at atomistic level that are difficult to obtain through experimental studies. Density functional theory (DFT) is the method of choice for quantum mechanical material modeling at the atomistic scale. The current state of the art represents DFT values, such as the formation or migration energies relevant for bulk phase of materials, as absolute numbers. Estimating the accuracy or fluctuation range of the different density functionals is challenging. In order to investigate the thermodynamic and kinetic properties of LIPON by DFT, an approach to describe the fluctuation range caused by the choice of the exchange‐correlation (XC) functional is developed. Three different model systems were chosen to characterize various structural features of amorphous LIPON, which are distinguished by the cross‐linking of the POuN4‐u‐structural units. The uncertainty Ũ is introduced as a parameter describing the fluctuation range of energy values. The uncertainty approach does not determine the accuracy of DFT results, but rather a fluctuation range in the DFT results without the need for a reference value from a higher level of theory or experiment. The uncertainty was determined for both the thermodynamic Li‐vacancy formation energies and the kinetic Li‐vacancy migration energies in LIPON. We assume that the uncertainty approach can be applied to different material systems with different density functionals.
The Association between Maternal Body Mass Index and the Risk of Perinatal Depression

Abstract Objective The aim of this study was to evaluate whether the risk of perinatal depression is associated with body mass index (BMI) category. Study Design We performed a retrospective cohort study of women who completed an Edinburgh Postnatal Depression Scale (EPDS) questionnaire during the antepartum period at an integrated health system from January 2003 to May 2018. Risk of perinatal depression was defined as a score of ≥10 on the EPDS or an affirmative response to thoughts of self-harm. Risk of perinatal depression was compared by first trimester BMI category, defined as underweight (BMI: <18.5 kg/m2), normal weight (BMI: 18.5–24.9 kg/m2), overweight (BMI: 25.0–29.9 kg/m2), or obese (BMI: ≥30.0 kg/m2). Univariable analyses were performed using χ2, Fisher's exact test, analysis of variance, Kruskal–Wallis, and Wilcoxon rank-sum tests as appropriate to evaluate the association between maternal BMI category, demographic and clinical characteristics, and risk of perinatal depression. Logistic multivariable regression models were performed to adjust for potential confounders identified as variables with p < 0.10 in univariable analysis. Results Our analysis included 3,420 obese women, 3,839 overweight women, 5,949 normal weight women, and 1,203 underweight women. The overall median gestational age at EPDS administration was 27 weeks (interquartile range: 23–29). Overweight and obese women were more likely to be non-Hispanic Black, Hispanic, multiparous, to have public insurance, prepregnancy diabetes, and chronic hypertension as compared with normal or underweight women (p < 0.001). In univariable analysis, the risk of perinatal depression was not significantly different among underweight (10.8%, odds ratio [OR]: 0.86, 95% confidence interval [CI]: 0.79–1.18) or overweight women (12%, OR: 0.96, 95% CI: 0.79–1.18); however, the risk was higher among obese women (14.7%, 95% CI: 1.21–1.55) compared with normal weight women (11.2%). In multivariable analysis, obesity remained associated with an increased risk of perinatal depression (adjusted OR: 1.19, 95% CI: 1.04–1.35). Conclusion Obesity is associated with an increased risk of perinatal depression as compared with women of normal weight. Key Points Maternal obesity is associated with an increased risk of perinatal depression. Maternal BMI is associated with increased risk of perinatal depression. Maternal obesity is an independent risk factor for perinatal depression.
X-ray diffraction and density functional theory studies of R(Fe0.5Co0.5)O3 (R = Pr, Nd, Sm, Eu, Gd)

The structure of a series of lanthanide iron cobalt perovskite oxides, R(Fe0.5Co0.5)O3 (R = Pr, Nd, Sm, Eu, and Gd), have been investigated. The space group of these compounds was confirmed to be orthorhombic Pnma (No. 62), Z = 4. From Pr to Gd, the lattice parameter a varies from 5.466 35(13) Å to 5.507 10(13) Å, b from 7.7018(2) to 7.561 75(13) Å, c from 5.443 38(10) to 5.292 00(8) Å, and unit-cell volume V from 229.170(9) Å3 to 220.376(9) Å3, respectively. While the trend of V follows the trend of the lanthanide contraction, the lattice parameter “a” increases as the ionic radius r(R 3+) decreases. X-ray diffraction (XRD) and transmission electron microscopy confirm that Fe and Co are disordered over the octahedral sites. The structure distortion of these compounds is evidenced in the tilt angles θ, ϕ, and ω, which represent rotations of an octahedron about the pseudocubic perovskite [110]p, [001]p, and [111]p axes. All three tilt angles increase across the lanthanide series (for R = Pr to R = Gd: θ increases from 12.3° to 15.2°, ϕ from 7.5° to 15.8°, and ω from 14.4° to 21.7°), indicating a greater octahedral distortion as r(R 3+) decreases. The bond valence sum for the sixfold (Fe/Co) site and the eightfold R site of R(Fe0.5Co0.5)O3 reveal no significant bond strain. Density Functional Theory calculations for Pr(Fe0.5Co0.5)O3 support the disorder of Fe and Co and suggest that this compound to be a narrow band gap semiconductor. XRD patterns of the R(Fe0.5Co0.5)O3 samples were submitted to the Powder Diffraction File.
Short- and long-term outcomes of aortic root-sparing repair and replacement in acute type A aortic dissection repair

Acute type A aortic dissection is a surgical emergency with a high mortality rate if left untreated. Management of the aortic root in this setting constitutes an intricate decision-making framework, further complicated by the emergent nature of the dissection. There exists much controversy regarding pursuit of the aggressive aortic root replacement versus a conservative root-sparing repair, alongside considerations for valve-sparing root replacement. In this review, we critically appraise the current controversy in the literature considering the fate of the aortic root, discussing the aforementioned root interventions for which provides better outcomes for mortality and risk of re-intervention. Literature search was performed using electronic database through PubMed, Google scholar, and Embase focussing on studies reporting outcomes and re-intervention rates for these approaches. Limited by the heterogeneity in surgical strategy, with most studies being single-centred retrospective experiences, further fuel this ongoing debate. The literature reveals rather contrasting results whilst comparing root-sparing repair, versus the extensive root replacement; whilst some studies report no statistically significant difference, others show one superior over the other. There is greater consensus when considering risk of re-operation, with studies showing higher rates of re-operation in root-sparing group compared to replacement; however, many others show no statistically significant difference. In conclusion, the conflicting outcomes reported in the literature, with their inherent limitations, results in the current inability to reach a definitive answer. There remains support in the current literature for both approaches with much of the decision-making being surgeon-bound with many significant influencing factors on a case-by-case basis.
Genetic Events Inhibiting Apoptosis in Diffuse Large B Cell Lymphoma

Simple Summary Diffuse large B cell lymphoma (DLBCL) is the most common type of non-Hodgkin lymphoma (NHL). Despite the genetic heterogeneity of the disease, most patients are initially treated with a combination of rituximab, cyclophosphamide, doxorubicin, vincristine, and prednisone (R-CHOP), but relapse occurs in ~50% of patients. One of the hallmarks of DLBCL is the occurrence of genetic events that inhibit apoptosis, which contributes to disease development and resistance to therapy. These events can affect the intrinsic or extrinsic apoptotic pathways, or their modulators. Understanding the factors that contribute to inhibition of apoptosis in DLBCL is crucial in order to be able to develop targeted therapies and improve outcomes, particularly in relapsed and refractory DLBCL (rrDLBCL). This review provides a description of the genetic events inhibiting apoptosis in DLBCL, their contribution to lymphomagenesis and chemoresistance, and their implication for the future of DLBCL therapy. Abstract Diffuse large B cell lymphoma (DLBCL) is curable with chemoimmunotherapy in ~65% of patients. One of the hallmarks of the pathogenesis and resistance to therapy in DLBCL is inhibition of apoptosis, which allows malignant cells to survive and acquire further alterations. Inhibition of apoptosis can be the result of genetic events inhibiting the intrinsic or extrinsic apoptotic pathways, as well as their modulators, such as the inhibitor of apoptosis proteins, P53, and components of the NF-kB pathway. Mechanisms of dysregulation include upregulation of anti-apoptotic proteins and downregulation of pro-apoptotic proteins via point mutations, amplifications, deletions, translocations, and influences of other proteins. Understanding the factors contributing to resistance to apoptosis in DLBCL is crucial in order to be able to develop targeted therapies that could improve outcomes by restoring apoptosis in malignant cells. This review describes the genetic events inhibiting apoptosis in DLBCL, provides a perspective of their interactions in lymphomagenesis, and discusses their implication for the future of DLBCL therapy.
Trends in Agricultural Triazole Fungicide Use in the United States, 1992–2016 and Possible Implications for Antifungal-Resistant Fungi in Human Disease

Background: The fungus Aspergillus fumigatus (A. fumigatus) is the leading cause of invasive mold infections, which cause severe disease and death in immunocompromised people. Use of triazole antifungal medications in recent decades has improved patient survival; however, triazole-resistant infections have become common in parts of Europe and are emerging in the United States. Triazoles are also a class of fungicides used in plant agriculture, and certain triazole-resistant A. fumigatus strains found causing disease in humans have been linked to environmental fungicide use. Objectives: We examined U.S. temporal and geographic trends in the use of triazole fungicides using U.S. Geological Survey agricultural pesticide use estimates. Discussion: Based on our analysis, overall tonnage of triazole fungicide use nationwide was relatively constant during 1992–2005 but increased >4-fold during 2006–2016 to 2.9 million kg in 2016. During 1992–2005, triazole fungicide use occurred mostly in orchards and grapes, wheat, and other crops, but recent increases in use have occurred primarily in wheat, corn, soybeans, and other crops, particularly in Midwest and Southeast states. We conclude that, given the chemical similarities between triazole fungicides and triazole antifungal drugs used in human medicine, increased monitoring for environmental and clinical triazole resistance in A. fumigatus would improve overall understanding of these interactions, as well as help identify strategies to mitigate development and spread of resistance. https://doi.org/10.1289/EHP7484
The Safe Baculovirus-Based PrM/E DNA Vaccine Protected Fetuses against Zika Virus in A129 Mice

The Zika virus (ZIKV) is a mosquito-borne member of the Flaviviridae family of enveloped RNA viruses. The correlation between viral infection and fetal microcephaly was revealed in 2015, yet we still lack a vaccine against ZIKV. Here, we present a genetic vaccine that delivers the premembrane (prM) and envelope (E) genes of ZIKV using a recombinant baculovirus vector that expresses a human endogenous retrovirus (HERV) envelope on its surface to enhance gene delivery. We observed that baculoviruses with HERV envelopes (AcHERV) exhibited specifically higher gene transfer efficiency in human cells compared to the wild-type baculovirus vector. Using the AcHERV baculovirus vector, we constructed a recombinant baculovirus vaccine encoding ZIKV prM/E genes (AcHERV-ZIKV), which are major targets of neutralizing antibodies. Mice immunized twice with AcHERV-ZIKV exhibited high levels of IgG, neutralizing antibodies, and IFN-γ. In challenge tests in IFN knock-out mice (A129), AcHERV-ZIKV showed complete protection in both challenge and pregnancy tests. These results suggest that AcHERV-ZIKV could be a potential vaccine candidate for human application.
Metabolomic Biomarkers in Polycystic Ovary Syndrome: A Review of the Evidence

Abstract Polycystic ovary syndrome (PCOS) is an endocrinologic condition affecting one in five women of reproductive age. PCOS is often characterized by disruptions to the menstrual cycle, development of male-pattern hair growth (hirsutism), and polycystic ovary morphology. Recently, PCOS has been linked to metabolic dysfunction, with 40 to 80% of women characterized as overweight or obese. Despite these well-known negative health effects of PCOS, 75% of sufferers remain undiagnosed. This is most likely due to the variability in symptom presentation and the lack of a definitive test for the condition. Metabolomics, which is a platform used to analyze and characterize a large number of metabolites, has recently been proposed as a potential tool for investigating the metabolic pathways that could be involved in the pathophysiology of PCOS. In doing so, novel biomarkers could be identified to improve diagnosis and treatment of PCOS. This review aims to summarize the findings of recent metabolomic studies that highlight metabolic-specific molecules which are deranged in PCOS, to identify potential biomarkers for the condition. Current limitations for metabolomic studies are discussed, as well as future directions to progress the field toward further validation and integration into clinical practice.
lncRNA PVT1 in the Pathogenesis and Clinical Management of Renal Cell Carcinoma

LncRNA PVT1 (plasmacytoma variant translocation 1) has become a staple of the lncRNA profile in patients with renal cell carcinoma (RCC). Common dysregulation in renal tumors outlines the essential role of PVT1 in the development of RCC. There is already a plethora of publications trying to uncover the cellular mechanisms of PVT1-mediated regulation and its potential exploitation in management of RCC. In this review, we summarize the literature focused on PVT1 in RCC and aim to synthesize the current knowledge on its role in the cells of the kidney. Further, we provide an overview of the lncRNA profiling studies that have identified a more or less significant association of PVT1 with the clinical behavior of RCC. Based on our search, we analyzed the 17 scientific papers discussed in this review that provide robust support for the indispensable role of PVT1 in RCC development and future personalized therapy.
Protein Kinase D2 drives chylomicron‐mediated lipid transport in the intestine and promotes obesity

Lipids are the most energy‐dense components of the diet, and their overconsumption promotes obesity and diabetes. Dietary fat content has been linked to the lipid processing activity by the intestine and its overall capacity to absorb triglycerides (TG). However, the signaling cascades driving intestinal lipid absorption in response to elevated dietary fat are largely unknown. Here, we describe an unexpected role of the protein kinase D2 (PKD2) in lipid homeostasis. We demonstrate that PKD2 activity promotes chylomicron‐mediated TG transfer in enterocytes. PKD2 increases chylomicron size to enhance the TG secretion on the basolateral side of the mouse and human enterocytes, which is associated with decreased abundance of APOA4. PKD2 activation in intestine also correlates positively with circulating TG in obese human patients. Importantly, deletion, inactivation, or inhibition of PKD2 ameliorates high‐fat diet‐induced obesity and diabetes and improves gut microbiota profile in mice. Taken together, our findings suggest that PKD2 represents a key signaling node promoting dietary fat absorption and may serve as an attractive target for the treatment of obesity.
Association between Trunk Muscle Strength and Fall Risk in Older Men and Women with Lumbar Spondylosis

Various factors significantly affect the risk of falls among older adults with lumbar spondylosis. However, the relationship between falls and trunk muscle strength in older men is poorly explored. Thus, we aimed to investigate the relationship between back muscle strength and fall risk in older men and women with lumbar spondylosis. Based on self-reported fall scores, 39 outpatients were classified into two groups. Back and abdominal muscle strength, among other data, were compared between the two groups. Spearman’s rank correlation analysis was used to assess the relationship between fall scores and selected variables. Back (r = −0.491, p = 0.002) and abdominal muscle strength (r = −0.415, p = 0.009) were related to the fall score. Furthermore, back and abdominal muscle strength were related to the fall score in women with a high risk of falls, whereas back muscle strength, erector spinae, and lumbar multifidus cross-sectional areas, and visual analog scale were related to the fall score in men with a high risk of falling. Back muscle strength and fall scores may be useful to assess the risk of falls in older patients with lumbar spondylosis. However, evaluating this relationship may require separate sex-specific analyses.
Age is the most important predictor of survival in diffuse large B‐cell lymphoma patients achieving event‐free survival at 24 months: a Swedish population‐based study

Routine follow‐up for diffuse large B‐cell lymphoma have been shortened to 2 years when event‐free survival at 24 months (EFS24) emerged as a new milestone. In the present study, we aimed to determine whether the achievement of this milestone affected overall survival (OS). We compared OS to that of an age‐ and sex‐matched population, analysed other factors governing OS, and reviewed the causes of death. Data were collected from the Swedish Cancer Registry and from individual patient’s records. We included 1169 adult patients from five counties between the years 2001 and 2014. The median (range) age was 64·6 (18–91) years, 56·6% were men and the median follow‐up was 82·3 months. For early stages, the achievement of EFS12 did not improve OS. More than two‐thirds of the patients (n = 837, 71·6%) achieved EFS24, of which 190 (22·7%) died during follow‐up. Lymphoma (20%), cardiovascular disease (22·4%) and malignancies (16%) contributed to causes of death. Patients aged <60 years had an OS that matched the standard population. In multivariate analysis, only age >60 years significantly affected OS after EFS24 compared with the standard population. We concluded that follow‐up beyond EFS24 should be considered for patients aged >60 years.
Experience of cardiac implantable electronic device lead removal from a South African tertiary referral centre.

BACKGROUND The rate of cardiac implantable electronic device (CIED) implantation in low- and middle-income countries is increasing. Patients recieving these devices are frequently older and with multiple co-morbidities, which may later lead to complications requiring CIED removal. CIED removals are associated with life-threatening complications. However, high sucesss rates are reported in high-income countries. The purpose of this study was to report on the experience of CIED removal in a resource-constrained setting. METHODS In this retrospective study, we included consecutive adult patients admitted to Groote Schuur Hospital and the University of Cape Town Private Academic Hospital for CIED removal from 1 January 2008 to 31 December 2019. RESULTS During the study period, 53 patients underwent CIED removal (26 extractions and 27 explants). The patients had a mean (standard deviation) age of 59.1 (16.0) years. A history of systemic hypertension was present in 50.9% of patients, diabetes mellitus in 30.2% and dilated cardiomyopathy in 47.2%. Complete heart block was the leading indication for CIED implantation (37.7%), and device infection was the leading indication for removal (69.2%). CIEDs were removed after a median (interquantile range) of 243 (53-831) days. There were 40 leads extracted and 35 explants. Lead extractions were perfomed in the cardiac catheterisation laboratory under general anaesthesia via a percutaneous transvenous superior approach. There was one major and one minor complication related to lead extraction. CONCLUSIONS CIED infections were the primary indication for CIED removal in a tertiary referral centre in South Africa. Despite being a low-volume centre, we report a high percutaneous transvenous extraction success rate with low complication rate; results which are comparable to high-volume centres.
Myrcia eriopus DC. (Myrtaceae) fruits, a new endemic Brazilian source of bioactive anthocyanins

Abstract Myrcia eriopus DC. (Myrtaceae) is a native and endemic Brazilian species, and there is no information about its chemical composition. In our study, five different anthocyanins and two other phenolic compounds were described for the first time in M. eriopus fruits. Delphinidin 3-O-glucoside (1), cyanidin 3-O-glucoside (2), petunidin 3-O-glucoside (3), peonidin 3-O-glucoside (4), malvidin 3-O-glucoside (5), gallic acid (6) and myricetin (7) were identified by offline system RP-HPLC-DAD/ESI-QTOF-MS and compared to the scientific literature. Furthermore, the lyophilized powder of M. eriopus fruits showed a high anthocyanin content (1878.14 mg cy-3-glu eqv/100 g f.w.), with greater levels of compounds 1 and 3, and an antioxidant potential in DPPH and ABTS assays (EC50 2419 μg/mL and 339 μmol Trolox/g f.w.), results superior to other non-conventional Brazilian fruits. This first report about the chemical composition of M. eriopus fruit reveals the potential of this fruit as a new source of bioactive anthocyanins. Graphical Abstract