Miracle-dz/UniFAR-FTUs huggingface dataset:
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying high-throughput computational screening to MOFs. To address this problem, we have constructed a database of MOF structures that are derived from experimental data but are immediately suitable for molecular simulations. The computation-ready, experimental (CoRE) MOF database contains over 4700 porous structures with publically available atomic coordinates. Important physical and chemical properties including the surface area and pore dimensions are reported for these structures. To demonstrate the utility of the database, we performed grand canonical Monte Carlo simulations of methane adsorption on all structures in the CoRE MOF database. We investigated the structural properties of the CoRE MOFs that govern methane storage capacity and found that these relationships agree well with those derived recently from a.
Volatile constituents of Achillea pachycephala, A. oxyodonta and A. biebersteinii from Iran

The water-distilled essential oils from aerial parts of Achillea pachycephala Rech.f. and Achillea oxyodonta Boiss. , which are endemic to Iran, and stems, leaves and flowers of Achillea biebersteinii Afan. , were analysed by GC and GC–MS. The oil of A. pachycephala was found to contain 1,8-cineole (27.7%) and camphor (27.4%) as the major constituents. The oil of A. oxyodonta was characterized by higher amounts of 1,8-cineole (38.5%) and artemisia ketone (23.0%). The oils obtained from stems and leaves of A. biebersteinii were rich in camphor (38.1% and 33.7%, respectively) and borneol (22.6% and 20.8%, respectively). The other main component of the stem oil was 1,8-cineole (13.5%). In the flower oil of the plant, camphor (36.3%) and 1,8-cineole (22.3%) were the predominant compounds. All oils were richer in oxygenated monoterpenes. Copyright © 2005 John Wiley & Sons, Ltd.
The applicability of forensic time since death estimation methods for buried bodies in advanced decomposition stages

Estimation of the postmortem interval in advanced postmortem stages is a challenging task. Although there are several approaches available for addressing postmortem changes of a (human) body or its environment (ecologically and/or biochemically), most are restricted to specific timeframes and/or individual and environmental conditions. It is well known, for instance, that buried bodies decompose in a remarkably different manner than on the ground surface. However, data on how established methods for PMI estimation perform under these conditions are scarce. It is important to understand whether and how postmortem changes are affected under burial conditions, if corrective factors could be conceived, or if methods have to be excluded for respective cases. We present the first multi-methodological assessment of human postmortem decomposition carried out on buried body donors in Europe, at the Amsterdam Research Initiative for Sub-surface Taphonomy and Anthropology (ARISTA) in the Netherlands. We used a multidisciplinary approach to investigate postmortem changes of morphology, skeletal muscle protein decomposition, presence of insects and other necrophilous animals as well as microbial communities (i.e., microbiomes) from August to November 2018 associated with two complete body exhumations and eight partial exhumations. Our results clearly display the current possibilities and limitations of methods for PMI estimation in buried remains and provide a baseline for future research and application.
Multicenter Evaluation of the Cepheid Xpert Xpress SARS-CoV-2/Flu/RSV Test

With the approach of respiratory virus season in the Northern Hemisphere, clinical microbiology and public health laboratories will need rapid diagnostic assays to distinguish severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) from influenza virus and respiratory syncytial virus (RSV) infections for diagnosis and surveillance. In this study, the clinical performance of the Xpert Xpress SARS-CoV-2/Flu/RSV test (Cepheid, Sunnyvale, CA, USA) for nasopharyngeal swab specimens was evaluated in four centers: Johns Hopkins Medical Microbiology Laboratory, Northwell Health Laboratories, NYC Public Health Laboratory, and Los Angeles County/University of Southern California (LAC+USC) Medical Center. ABSTRACT With the approach of respiratory virus season in the Northern Hemisphere, clinical microbiology and public health laboratories will need rapid diagnostic assays to distinguish severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) from influenza virus and respiratory syncytial virus (RSV) infections for diagnosis and surveillance. In this study, the clinical performance of the Xpert Xpress SARS-CoV-2/Flu/RSV test (Cepheid, Sunnyvale, CA, USA) for nasopharyngeal swab specimens was evaluated in four centers: Johns Hopkins Medical Microbiology Laboratory, Northwell Health Laboratories, NYC Public Health Laboratory, and Los Angeles County/University of Southern California (LAC+USC) Medical Center. A total of 319 nasopharyngeal swab specimens, positive for SARS-CoV-2 (n = 75), influenza A virus (n = 65), influenza B virus (n = 50), or RSV (n = 38) or negative (n = 91) by the standard-of-care nucleic acid amplification tests at each site, were tested using the Cepheid panel test. The overall positive percent agreement for the SARS-CoV-2 target was 98.7% (n = 74/75), and the negative agreement was 100% (n = 91), with all other analytes showing 100% total agreement (n = 153). Standard-of-care tests to which the Cepheid panel was compared included the Cepheid Xpert Xpress SARS-CoV-2, Cepheid Xpert Xpress Flu/RSV, GenMark ePlex respiratory panel, BioFire respiratory panel 2.1 and v1.7, DiaSorin Simplexa COVID-19 Direct, and Hologic Panther Fusion SARS-CoV-2 assays. The Xpert Xpress SARS-CoV-2/Flu/RSV test showed high sensitivity and accuracy for all analytes included in the test. This test will provide a valuable clinical diagnostic and public health solution for detecting and differentiating SARS-CoV-2, influenza A and B virus, and RSV infections during the current respiratory virus season.
Time spent in hormone-sensitive and castration-resistant disease states in men with advanced prostate cancer, and its health economic impact: registry-based study in Sweden

Abstract Objective To investigate time spent in hormone-sensitive and castration-resistant disease states in men with advanced prostate cancer in Sweden, and the associated health economic impact. Materials and methods Registry study (NCT03619980) of the Prostate Cancer data Base Sweden with data from the National Prostate Cancer Register, including the Patient-overview Prostate Cancer (PPC) and other national healthcare registries. The primary endpoint was time in each disease state. Secondary endpoints were co-medications, comorbidities and healthcare resource utilization (HRU) and cost in each disease state. Results In total, 1,869 men with advanced prostate cancer registered in PPC between 2014 and 2016, with data on the start of androgen deprivation therapy, were identified. Median time to progression and median survival were 4 and 11 years, respectively, for men with non-metastatic (nm) hormone-sensitive prostate cancer (HSPC); 1 and 7 years for men with metastatic (m) HSPC; and 1 and 8.5 years for men with nm castration-resistant prostate cancer (CRPC). Median survival for men with mCRPC was 4 years. Total annual mean costs for HRU per patient increased with increasing severity of disease, from 41,064 Swedish krona (SEK) for nmHSPC to 288,242 SEK for mCRPC. Conclusion Progression time from mHSPC and nmCRPC to the mCRPC state was short and survival in the mCRPC state was approximately 4 years. Survival times were longer than expected, likely due to the selection of long-term survivors among prevalent cases. Healthcare costs were high for men with mCRPC. Further studies are needed to confirm our pilot study findings.
A detailed finite element model of a mid-sized male for the investigation of traffic pedestrian accidents

The pedestrian is one of the most vulnerable road users and comprises approximately 23% of the road crash-related fatalities in the world. To protect pedestrians during Car-to-Pedestrian Collisions (CPC), subsystem impact tests are used in regulations. These tests provide insight but cannot characterize the complex vehicle-pedestrian interaction. The main purpose of this study was to develop and validate a detailed pedestrian Finite Element (FE) model corresponding to a 50th percentile male to predict CPC induced injuries. The model geometry was reconstructed using a multi-modality protocol from medical images and exterior scan data corresponding to a mid-sized male volunteer. To investigate injury response, this model included internal organs, muscles and vessels. The lower extremity, shoulder and upper body of the model were validated against Post Mortem Human Surrogate (PMHS) test data in valgus bending, and lateral/anterior-lateral blunt impacts, respectively. The whole-body pedestrian model was validated in CPC simulations using a mid-sized sedan and simplified generic vehicles bucks and previously unpublished PMHS coronal knee angle data. In the component validations, the responses of the FE model were mostly within PMHS test corridors and in whole body validations the kinematic and injury responses predicted by the model showed similar trends to PMHS test data. Overall, the detailed model showed higher biofidelity, especially in the upper body regions, compared to a previously reported simplified pedestrian model, which recommends using it in future pedestrian automotive safety research.
Prevalence of Sexual Victimization Among Female and Male College Students: A Methodological Note With Data

This study provides insight on how sample recruitment methods may affect reported rates of sexual victimization on college campuses. The study compares sexual victimization rates among students who complete surveys after initial requests with those who complete them only after multiple reminders. Using probability sampling methods, undergraduate students from 12 universities were invited to complete a survey on campus violence; initial invitations were followed with up to five reminders. Women (n = 1,008) and men (n = 344) who completed surveys were categorized as early, middle, or late responders based on the number of reminders required to convert them from non-responders to responders. About 24.2% of women and 15.6% of men reported sexual victimization in the previous two months. In initial analyses, female early and late responders did not differ on sexual victimization, but males did. Male late responders reported higher rates of sexual victimization than early responders. In sensitivity analyses that re-defined early and late responders, women who were early responders reported more sexual victimization than women who were late responders, while men who were early responders reported less sexual victimization than men who were late responders. These findings suggest that researchers may underestimate sexual victimization rates for male college students unless multiple attempts are made to solicit their participation. Researchers are encouraged to utilize multiple reminders to increase research participation.
Gefitinib encapsulation based on nano-liposomes for enhancing the curative effect of lung cancer

ABSTRACT Gefitinib (GEB) is one of the drugs used for patients with epidermal growth factor receptor (EGFR)-positive mutations in non-small cell lung cancer (NSCLC). However, application of GEB is limited by its low water solubility, stability, and utilization rate, especially the side effects while GEB is given by oral. In this study, nanoliposome was used as a carrier to prepare nanoliposome compound drug (GL) by embedding GEB in the nanoliposome perfectly combined with green nontoxic solvent and thin-film dispersion method. The nanoliposome structure was expected to improve the water solubility and biocompatibility of GEB, thus improving the effect of cancer treatment. The surface electronegative nanoliposomes can effectively avoid protein adsorption and prolong the circulation time in vivo. Meanwhile, the ratio of lecithin to cholesterol (LE/CH) was explored to maximize the encapsulation efficiency of nanoliposome. Subsequent test results showed that GL exhibited better stability, smaller particle size and higher encapsulation efficiency. In addition, in vitro drug release curve also further confirmed that GL had a promising drug sustained-release effect. In particular, a series of in vitro tests such as cell activity, apoptosis, colony formation, scratch, invasion, and cell cycle assays were performed. The results indicated that GL significantly enhanced the pro-apoptotic effect on A549 cells. Most cell cycles of A549 cells were blocked in the G0/G1 phase influenced by GL, thus inhibiting the proliferation of cancer cells. In vivo anti-tumor studies showed that compared with pure GEB, GL had a significant inhibiting effect on NSCLC. In conclusion, the GL which was synthesized by a simple method in this study significantly improved the treatment effect of cancer cells, which proved that the nanoliposome carrier had an excellent application prospect in the treatment of lung cancer.
The fungal‐specific histone acetyltransferase Rtt109 regulates development, DNA damage response, and virulence in Aspergillus fumigatus

In eukaryotes, histone acetylation catalyzed by histone acetyltransferase (HAT) has been demonstrated to be critical for various physiological processes. However, the biological functions of HAT and the underlying mechanism by which HAT‐regulated processes are involved in fungal development and virulence in the human opportunistic pathogen Aspergillus fumigatus remain largely unexplored. Here, we functionally characterized the roles of Rtt109 in A. fumigatus, an ortholog of Saccharomyces cerevisiae histone acetyltransferase Rtt109. In vivo and in vitro HAT assays revealed that AfRtt109 functions as a canonical histone acetyltransferase, acetylating lysines 9 and 56 of histone H3. Deletion of Afrtt109 leads to severe defects in vegetative growth, conidiation, and causes reduced virulence in the Galleria mellonella model, as well as hypersensitivity to genotoxic agents. Moreover, site‐directed mutagenesis revealed that the conserved arginine residues R265 and R306 of Rtt109 are required for the H3K9 and H3K56 acetylation and virulence of A. fumigatus. Unexpectedly, R265E and R306E mutants did not exhibit any detectable phenotypic defects, implying that A. fumigatus Rtt109 regulates fungal development via histone acetylation‐independent mechanisms. Together, our results revealed the critical role of fungal‐specific HAT Rtt109 in regulating fungal development and virulence, and suggested that it may serve as a unique target for antifungal therapies.
Comparative Features of the Upper Alimentary Tract in the Domestic Fowl (Gallus gallus domesticus) and Kestrel (Falco tinnunculus): A Morphological, Histochemical, and Scanning Electron Microscopic Study

Abstract The avian alimentary tract has evolved into different histologic structures to accommodate the physical and chemical features of several food types and flight requirements. We compared the esophagus, proventriculus, and gizzard of the domestic fowl, Gallus gallus domesticus (GGD) and kestrels, Falco tinnunculus (FT) using immunohistochemistry and scanning electron microscopy with various stains and lectins [Dolichos biflorus agglutinin (DBA) and Ricinus communis agglutinin I (RCA120)], and α-smooth muscle actin (α-SMA). The esophagus of GGD demonstrated thickened epithelium, muscularis mucosae, and inner circular longitudinal tunica muscularis layers; moderate outer longitudinal tunica muscularis layers; and a true crop. In contrast, the esophagus of FT showed a thin epithelium, no muscularis mucosae, moderate inner longitudinal and thick outer circular tunica muscularis layers, and no true crop. In the proventriculus, the nature of the secretion in GGD was neutral, but that of FT was acidic and neutral. In the gizzard, the muscle coat of GGD by α-SMA had no muscularis mucosae, unlike FT, which had muscularis mucosae. In summary, there are many histologic differences between GGD and FT to meet their different physiologic needs, such as feeding.
Soil Phosphorus Pools as Affected by Application of Poultry Litter Ash in Combination with Catch Crop Cultivation

Biomass ashes from energy production are a source of phosphorus (P), and their reutilization in agriculture could help to close nutrient cycles and save natural P resources. To analyze the P fertilizing effect of biomass ashes, a pot experiment with a loamy sand, originated from a long-term field experiment without any P supply, was carried out. As P source, poultry litter ash was compared with high soluble mineral P (potassium phosphate; KH2PO4). Four catch crops, in particular phacelia, buckwheat, ryegrass, and oil radish, were cultivated. The soil P-fractionation method was used to follow the transformation process of ash P in the soil. Oxalate-soluble P, iron (Fe), and aluminium (Al) were determined to assess the effect of ash on P sorption parameters. In general, a high P-fertilizing effect of biomass ashes was found. Ash application resulted in an increase of plant P uptake and the most bioavailable resin P fraction and was even comparable to a high soluble mineral P source. No enrichment of ash P in hardly plant-available P fractions could be detected. Crops mainly influenced the readily available P fractions. Buckwheat and oil radish exhausted the resin P and sodium bicarbonate (NaHCO3) P fractions most. Phacelia cultivation led to an increase of the highly available resin P content, which is probably due to mobilization processes from the hardly available residual P fraction. The obtained results indicate that ashes may have a high P availability to plants and may provide an adequate substitute for commercial P fertilizers.
Dual mTOR/DNA-PK Inhibitor CC-115 Induces Cell Death in Melanoma Cells and Has Radiosensitizing Potential

CC-115 is a dual inhibitor of the mechanistic target of rapamycin (mTOR) kinase and the DNA-dependent protein kinase (DNA-PK) that is currently being studied in phase I/II clinical trials. DNA-PK is essential for the repair of DNA-double strand breaks (DSB). Radiotherapy is frequently used in the palliative treatment of metastatic melanoma patients and induces DSBs. Melanoma cell lines and healthy-donor skin fibroblast cell lines were treated with CC-115 and ionizing irradiation (IR). Apoptosis, necrosis, and cell cycle distribution were analyzed. Colony forming assays were conducted to study radiosensitizing effects. Immunofluorescence microscopy was performed to determine the activity of homologous recombination (HR). In most of the malign cell lines, an increasing concentration of CC-115 resulted in increased cell death. Furthermore, strong cytotoxic effects were only observed in malignant cell lines. Regarding clonogenicity, all cell lines displayed decreased survival fractions during combined inhibitor and IR treatment and supra-additive effects of the combination were observable in 5 out of 9 melanoma cell lines. CC-115 showed radiosensitizing potential in 7 out of 9 melanoma cell lines, but not in healthy skin fibroblasts. Based on our data CC-115 treatment could be a promising approach for patients with metastatic melanoma, particularly in the combination with radiotherapy.
Analysis of Equilibria for a Class of Recurrent Neural Networks With Two Subnetworks

This article is concerned with the problem of the number and dynamical properties of equilibria for a class of connected recurrent networks with two switching subnetworks. In this network model, parameters serve as switches that allow two subnetworks to be turned ON or OFF among different dynamic states. The two subnetworks are described by a nonlinear coupled equation with a complicated relation among network parameters. Thus, the number and dynamical properties of equilibria have been very hard to investigate. By using Sturm’s theorem, together with the geometrical properties of the network equation, we give a complete analysis of equilibria, including the existence, number, and dynamical properties. Necessary and sufficient conditions for the existence and exact number of equilibria are established. Moreover, the dynamical property of each equilibrium point is discussed without prior assumption of their locations. Finally, simulation examples are given to illustrate the theoretical results in this article.
Influence of Mothers’ Habits on Reading Skills and Emotional Intelligence of University Students: Relationships in the Social and Educational Context

Numerous studies show that the family plays a crucial role not only in the education of children but also in the acquisition of skills in the process of teaching and formal learning, especially in their reading competence. Furthermore, within the family, studies point to the basic role of the mother as the main axis of both educational and social teaching. The approach of this research aims to analyze whether maternal habits can influence the reading competence of their children. On the other hand, numerous studies point to the relationship between reading skills and emotional intelligence. Its inclusion in the equation of this construct can give information that will nuance the learning process in this evolutionary process. Thus, in this research, the objective is to establish the existence of a relationship between maternal reading habits with respect to reading competence and emotional intelligence in post-adolescents. Four-hundred-twenty first-year university students participated between the ages of 18 and 20 (43.8% men and 56.2% women) from the Andalusian universities of Granada, Malaga, and Jaen, all of them located in areas of medium socio-cultural context. Moderate mediation and factorial ANCOVA analyses have been carried out. The results point to the fact that the profile of the post-adolescents with the best score in reading competence also scores better in emotional intelligence and their mothers are those who score highest in reading habits. Thus, the role of the mother within the family is even more important than it appears in a society that seeks parity. New forms of work–family conciliation are necessary in order not to break the mother–child bond.
Mental Health Disorders and Summer Temperature-Related Mortality: A Case Crossover Study

Identifying the most vulnerable subjects is crucial for the effectiveness of health interventions aimed at limiting the adverse consequences of high temperatures. We conducted a case crossover study aimed at assessing whether suffering from mental health disorders modifies the effect of high temperatures on mortality. We included all deaths occurred in the area of Bologna Local Health Trust during the summers 2004–2017. Subjects with mental disorders were identified by using the local Mental Health Registry. A conditional logistic model was applied, and a z-test was used to study the effect modification. Several models were estimated stratifying by subjects’ characteristics. For every 1 °C above 24 °C, mortality among people without mental disorders increased by 1.9% (95% CI 1.0–2.6, p < 0.0001), while among mental health service users, mortality increased by 5.5% (95% CI 2.4–8.6, p < 0.0001) (z-test equal to p = 0.0259). The effect modification varied according to gender, residency and cause of death. The highest probability of dying due to an increase in temperature was registered in patients with depression and cognitive decline. In order to reduce the effects of high temperatures on mortality, health intervention strategies should include mental health patients among the most vulnerable subjects taking account of their demographic and clinical characteristics.