Miracle-dz/UniFAR-FTUs huggingface dataset:
Topological QSAR Modelling of Carboxamides Repellent Activity to Aedes Aegypti

Aedes aegypti vector control is of paramount importance owing to the damages induced by the various severe diseases that these insects may transmit, and the increasing risk of important outbreaks of these pathologies. Search for new chemicals efficient against Aedes aegypti, and devoid of side‐effects, which have been associated to the currently most used active substance i. e. N,N‐diethyl‐m‐toluamide (DEET), is therefore an important issue. In this context, we developed various Quantitative Structure Activity Relationship (QSAR) models to predict the repellent activity against Aedes aegypti of 43 carboxamides, by using Multiple Linear Regression (MLR) and various machine learning approaches. The easy computation of the four topological descriptors selected in this study, compared to the CODESSA descriptors used in the literature, and the predictive ability of the here proposed MLR and machine learning models developed using the software QSARINS and R, make the here proposed QSARs attractive. As demonstrated in this study, these models can be applied at the screening level, to guide the design of new alternatives to DEET.
Satisfaction with Information Provision and Health-related Quality of Life in Basal and Squamous Cell Carcinoma Patients: A Cross-sectional Population-based Study.

This study aims to determine the satisfaction with information provision received by basal cell carcinoma (BCC) and squamous cell carcinoma (SCC) patients and associations with health-related quality of life (HRQoL). 1,173 patients from the Netherlands Cancer Registry, received questionnaires on BCC/SCC-specific HRQoL (BaSQoL), cancer-specific HRQoL (EORTC QLQ-C30), information provision (EORTC QLQ-INFO25) and general satisfaction (EORTC INPATSAT-32). 721 (61%) patients participated. The HRQoL impact (BaSQoL) was higher among female and younger patients. One third (N=237) of all patients indicated to be dissatisfied with the information provision. Dissatisfaction with information provision was associated with younger age, facial tumour, not having a partner and multiple comorbidities. HRQoL was worse in patients dissatisfied with information provision (e.g. BaSQoL-worries mean score satisfied patients: 0.54 (95%CI:0.48–0.59 ), dissatisfied patients: 0.77 (95%CI:0.67–0.87 ), p=0.001). Dissatisfaction with provided information was associated with an impact on HRQoL. Possibly, HRQoL could be improved by improving the information provision. 2 Erasmus Medical Center Rotterdam
Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations

In this work, the information contained in the contacts between fragments of small-molecule ligands and protein residues has been collected and its exploitability has been verified by using the scoring of docking simulations as a test case for bringing about a proof of concept. Contact statistics between small-molecule fragments and binding site residues were collected and analyzed using a dataset composed of 200,000+ binding sites and associated ligands, derived from the database of the LIBRA ligand binding site recognition software, as a starting point. The fragments were generated by applying the decomposition algorithm implemented in BRICS. A simple “potential” based on the contact frequencies was tested against the CASF-2013 benchmark; its performance was then evaluated through the rescoring of docking poses generated for the DUD-E dataset. The results obtained indicate that this approach, its simplicity notwithstanding, yields promising results that are comparable, and in some cases, superior, to those obtained with other, more complex scoring functions.
Evaluation of ERP Systems Quality Model Using Analytic Hierarchy Process (AHP) Technique

The Enterprise Resource Planning (ERP) system is a complex and comprehensive software that integrates various enterprise’s functions and resources. ERP system cleanly encapsulates crosscutting concerns which cannot be encapsulated by other types of information systems like data synchronization and standardization, system complexity and system modularity. Many studies are conducted to propose software quality models with their quality characteristics. However, there is currently no dedicated software quality model that can describe and involve new features of ERP systems. Thus, this study has proposed an ERP system quality model (ERPSQM). Analytic Hierarchy Process AHP has been employed to evaluate the quality of ERPSQM. Furthermore, this proposed model can be used to make a comparison of ERP systems to help companies implement better systems.
Mechanistic Insight into the Uptake and Fate of Persistent Organic Pollutants in Sea Ice

The fate of persistent organic pollutants in sea ice is a poorly researched area and yet ice serves as an important habitat for organisms at the base of the marine foodweb. This study presents laboratory-controlled experiments to investigate the mechanisms governing the fate of organic contaminants in sea ice grown from artificial seawater. Sea ice formation was shown to result in the entrainment of chemicals from seawater, and concentration profiles in bulk ice generally showed the highest levels in both the upper (ice–atmosphere interface) and lower (ice–ocean interface) ice layers, suggesting their incorporation and distribution is influenced by brine advection. Results from a 1-D sea ice brine dynamics model supported this, but also indicated that other processes may be needed to accurately model low-polarity compounds in sea ice. This was reinforced by results from a melt experiment, which not only showed chemicals were more enriched in saltier brine, but also revealed that chemicals are released from sea ice at variable rates. We use our results to demonstrate the importance of processes related to the occurrence and movement of brine for controlling chemical fate in sea ice which provides a pathway for exposure to ice-associated biota at the base of the pelagic food web.
Facies selectivity of benthic invertebrates in a Permian/Triassic boundary microbialite succession: Implications for the “microbialite refuge” hypothesis

Thrombolite and stromatolite habitats are becoming increasingly recognized as important refuges for invertebrates during Phanerozoic Oceanic Anoxic Events (OAEs); it is posited that oxygenic photosynthesis by cyanobacteria in these microbialites provided a refuge from anoxic conditions (i.e., the “microbialite refuge” hypothesis). Here, we test this hypothesis by investigating the distribution of ~34, 500 benthic invertebrate fossils found in ~100 samples from a microbialite succession that developed following the latest Permian mass extinction event on the Great Bank of Guizhou (South China), representing microbial (stromatolites and thrombolites) and non‐microbial facies. The stromatolites were the least taxonomically diverse facies, and the thrombolites also recorded significantly lower diversities when compared to the non‐microbial facies. Based on the distribution and ornamentation of the bioclasts within the thrombolites and stromatolites, the bioclasts are inferred to have been transported and concentrated in the non‐microbial fabrics, that is, cavities around the microbial framework. Therefore, many of the identified metazoans from the post‐extinction microbialites are not observed to have been living within a microbial mat. Furthermore, the lifestyle of many of the taxa identified from the microbialites was not suited for, or even amenable to, life within a benthic microbial mat. The high diversity of oxygen‐dependent metazoans in the non‐microbial facies on the Great Bank of Guizhou, and inferences from geochemical records, suggests that the microbialites and benthic communities developed in oxygenated environments, which disproves that the microbes were the source of the oxygenation. Instead, we posit that microbialite successions represent a taphonomic window for exceptional preservation of the biota, similar to a Konzentrat‐Lagerstätte, which has allowed for diverse fossil assemblages to be preserved during intervals of poor preservation.
Transposed Letter Priming Effects and Allographic Variation in Arabic: Insights From Lexical Decision and the Same–Different Task

Reading is resilient to distortion of letter order within a word. This is evidenced in the “transposed-letter (TL) priming effect,” the finding that a prime generated by transposing adjacent letters in a word (e.g., jugde) facilitates recognition of the base word (e.g., JUDGE), more than a “substituted-letter” control prime in which the transposed letters are replaced by unrelated letters (e.g., junpe -JUDGE). The TL priming effect is well documented for European languages that are written using the Roman alphabet. Unlike these languages, Arabic has a unique position-dependent allography whereby some letters change shape according to their position within a word. We investigate the TL priming effect using a lexical decision (Experiment 1) and a same–different match task with Arabic words (Experiment 2) and nonwords (Experiment 3). No TL priming effects were found in Experiment 1, suggesting that the lexical-decision task engages lexical access processes that are sensitive to the Semitic nonlinear morphological structure. Experiments 2 and 3 revealed a robust TL priming effect overall. Nonallographic TL primes produced significantly larger facilitation than allographic TL primes, indicating that Arabic readers use allographic variation to resolve the uncertainty in letter order during the early stages of orthographic processing. The implication of these results for current letter position coding models is discussed.
Patient Engagement Activities and Patient Experience: Are Patients With a History of Depression the Canary in the Coal Mine?

Little is known about the effectiveness of primary care practices’ efforts to engage patients in their health and health care. We examine the association between patient engagement efforts and patients’ experiences of care. We found no association between an unweighted count of patient engagement activities and patient experience. Compared with the bottom quartile of practices, however, the top quartile had better performance on patient experience domains of communication, front-office staff, and organizational access (out of nine domains). Furthermore, patients reporting a diagnosis of depression have higher ratings across five domains of patient experience when in practices with higher levels of patient engagement activities measured using an unweighted scale. Future research is needed to understand how the benefits of patient engagement activities can accrue to more patient subgroups. These promising results suggest that payers and policy makers should continue to support implementation and benchmarking of patient engagement efforts across practices.
Phylogenetic Perspectives on Catarrhine Talo‐Crural Joint Phenotypic Plasticity

Previous investigations of the primate talo‐crural joint (TCJ; specifically on the talus and distal tibia) have demonstrated that substrate preference significantly influences morphology, but this association is not necessarily found in subadults. This has been interpreted as the result of a plastic, behaviorally induced response of bone due to substrate use. In this investigation, we use geometric morphometric and phylogenetic comparative methods to investigate ontogenetic phenotypic plasticity in the catarrhine TCJ. Osteological specimens from four African hominoid and four cercopithecid species, divided into subadult and adult developmental stages based on molar eruption, formed the study group. We tested for phylogenetic signal in the shape of both the talar and tibial articular surfaces, at both developmental stages. We then used phylomorphospaces to examine the evolution of shape differences at each developmental stage for each element, and to determine if substrate usage is associated with shape in this phylogenetic context. A significant phylogenetic signal was found for both articular surfaces in subadults, but not adults. In phylomorphospace, both talar and tibial articular morphologies show an association with substrate preference in adults, but not in subadults. Our results provide confirmation of the significant effect of habitual substrate usage and the consequences of bone remodeling during ontogeny on the shape and presentation of the TCJ. These results also suggest caution when using adult talo‐tibial shapes to evaluate phylogenetic relationships as TCJ morphology can be considered as a palimpsest, with substrate usage overwriting phylogenetic information in adult specimens. Anat Rec, 302:1977–1984, 2019. © 2019 American Association for Anatomy
Radiosensitivity of colorectal cancer to 90Y and the radiobiological implications for radioembolisation therapy

Approximately 50% of all colorectal cancer (CRC) patients will develop metastasis to the liver. 90Y selective internal radiation therapy (SIRT) is an established treatment for metastatic CRC. There is still a fundamental lack of understanding regarding the radiobiology underlying the dose response. This study was designed to determine the radiosensitivity of two CRC cell lines (DLD-1 and HT-29) to 90Y β− radiation exposure, and thus the relative effectiveness of 90Y SIRT in relation to external beam radiotherapy (EBRT). A 90Y-source dish was sandwiched between culture dishes to irradiate DLD-1 or HT-29 cells for a period of 6 d. Cell survival was determined by clonogenic assay. Dose absorbed per 90Y disintegration was calculated using the PENELOPE Monte Carlo code. PENELOPE simulations were benchmarked against relative dose measurements using EBT3 GAFchromic™ film. Statistical regression based on the linear-quadratic model was used to determine the radiosensitivity parameters and using R. These results were compared to radiosensitivity parameters determined for 6 MV clinical x-rays and 137Cs γ-ray exposure. Equivalent dose of EBRT in 2 Gy () and 10 Gy () fractions were derived for 90Y dose. HT-29 cells were more radioresistant than DLD-1 for all treatment modalities. Radiosensitivity parameters determined for 6 MV x-rays and 137Cs γ-ray were equivalent for both cell lines. The ratio for 90Y β−-particle exposure was over an order of magnitude higher than the other two modalities due to protraction of dose delivery. Consequently, an 90Y SIRT absorbed dose of 60 Gy equates to an of 28.7 and 54.5 Gy and an of 17.6 and 19.3 Gy for DLD-1 and HT-29 cell lines, respectively. We derived radiosensitivity parameters for two CRC cell lines exposed to 90Y β−-particles, 6 MV x-rays, and 137Cs γ-ray irradiation. These radiobiological parameters are critical to understanding the dose response of CRC lesions and ultimately informs the efficacy of 90Y SIRT relative to other radiation therapy modalities.
InP Schottky-gate field-effect transistors

MESFET's with gates 1 µm long were fabricated in LPE layers of InP on Cr-doped InP substrates. The quality of the LPE material is characterized by an electron concentration of 4 × 1015cm-3with a mobility of 2.6 × 104cm2V-1s-1at 77 K for growths from undoped melts. The devices have current gain cutoff frequencies of 20 GHZ or somewhat larger. This value is greater than that of the best analogous GaAs MESFET bya factor of 1.5. A factor of 1.3 is predicted on the basis of a simple theory. The highest power gain cutoff frequency, fmax, for the InP device is 33 GHz which is somewhat smaller than that of the best analogous GaAs device. The lowest minimum noise figure at 10 GHz for these first InP devices is 3.9 dB with an associated gain of 4.8 dB. The best result for the GaAs counterpart is 3.2 dB with an associated gain of 7.8 dB. The power gain of the InP device suffers compared to the GaAs device because of degenerative feedback resulting from a large gate-to-drain capacitance and because of a small output resistance. If the magnitudes of these two equivalent circuit elements were the same for MESFET's in the two materials, fmaxfor the InP device would be more than double its present value.
Inside–out: the role of anger experience and expression in the development of postpartum mood disorders

Abstract Purpose: Among negative emotions, anger has not been studied in as much depth in her connection to postpartum mood disorders. The study aimed to investigate the role of anger as a potential vulnerability factor increasing the risk of Maternity Blues (MB) and Postpartum Depression (PPD). Materials and methods: Pregnant women in their third trimester of pregnancy underwent the following tests: the State Trait Anger Expression Inventory 2 – STAXI-2 (baseline visit), the Blues Questionnaire -BQ (3 and 5 days after delivery), and the Edinburgh Postnatal Depression Scale (EPDS) (3 and 6 months following delivery). Results: One hundred ten subjects were included in this study. The prevalence rate of mothers with MB was about 35%, whereas about 4% of women developed a PPD. Significant positive correlations were found among State anger (SANG), Trait anger (TANG), anger expression out (AXO) and in (AXI) and postpartum depressive disorders, as measured by blues questionnaire (BQ) and EPDS. Conclusions: Anger experience and expression can be considered as vulnerability factors for postpartum mood disorders onset. Particularly, the expression of angry feelings toward other persons or objects in the environment (AXO) predicts the onset of MB, whereas holding in or suppressing angry feelings (AXI) could be a risk factor for subsequent PPD.
Integrating Genome‐Scale Data for Gene Essentiality Prediction

1. Introduction. –1.1. DefinitionofGeneEssentialityandCaveats.Geneessentialityreferstothephenotypiceffectsofdisruptingthefunctionofaspecificgene. Ageneissaidtobeessentialifsuchadisruptionresultsincelldeath,i.e.,inabilitytocompleteacertainnumberofcelldivisions.Incontrast,disruptionofnonessentialgenesmayslowgrowthorhaveotherphenotypiceffects,butthecellsremainviable.Thisseeminglystraightforwarddefinitionissubjecttoanumberofcaveats. First,essentialityisalwaysdefinedrelativetoaspecificsetofenvironmentalconditions.Forexample, the fruR gene of Escherichia coli is essential during growth on glycerol-supplemented minimal medium, but it is not essential during growth on glucose-supplemented minimal medium [1]. In fact, evidence suggests that a substantialfractionofE.coligenesmayberegardedaseitheressentialornonessential,dependingonthespecificsetofconditions[2]. Becausetheabilitytopredictgeneessentialityisgenerallyevaluatedrelativetoexperimentalresultsusingrichculturemedium[3][4],weheredefineessentialgenesasthoserequiredforviabilityduringgrowthundertheseconditions.Second,asrecentlyhighlightedbyGerdesetal. [5],thereisadistinctionbetweengenes essential for survival and genes essential for fitness. When genes areexperimentally disrupted to assess their essentiality, the resulting mutant cells maybepropagatedasclones(nocompetitionduringoutgrowth)orasmixedpopulations(competition during outgrowth). One expects that the set of genes identified asessential in the absence of competition should be reduced compared to the setidentifiedincompetitiveconditions.Nocompetitionimpliesthatonlygenesperform-ing core living processes are required. This expectation has indeed been borne outexperimentally [4][6]. In the experimental findings reviewed below, essentialityprediction is almost always done for the yeast Saccharomyces cerevisiae. Again,becausethesepredictionsareevaluatedrelativetoavailableexperimentalresultsbasedonclonalpropagation[3][7],essentialinthisworkgenerallyreferstoessentialforsurvival.These criteria for essential genes are potentially problematic, but necessary ifessentiality predictions are to be verified using available experimental results. Oneconcernisthepossibilitythatgenesrequiredforviabilityonrichculturemediumarenot required in wild-type conditions. This would imply the existence of biological2618
A prospective randomized study comparing navigation versus conventional total knee arthroplasty

Background: Navigation is associated with improved accuracy in alignment. However, its influence on clinical outcome is inconclusive. The aim of this study was to compare the component alignment and functional outcome in patients undergoing navigation-assisted and conventional total knee replacement (TKR). Materials and method: A prospective randomized study consisting of two groups (group A and group B) was carried out. Group A consisted of patients undergoing TKR using conventional jig-based method, whereas group B consisted of patients undergoing TKR using computer navigation-assisted method. We measured and compared the coronal and sagittal plane alignment in X-ray and rotational alignment in computed tomography scan between both groups. Functional outcome was analysed using Knee Society Score (KSS) and Western Ontario and McMaster University scale (WOMAC) score. Results: A total of 50 patients were randomized into two groups A and B each with 25 patients. Navigation was associated with more accuracy in mechanical axis alignment (p = 0.011) and femoral component rotation (p = 0.033). The mean follow-up was 4.6 years (range 48–62 months). There was no statistically significant difference between the groups with respect to KSS and WOMAC score at the minimum follow-up of 4 years. Conclusion: We concluded that even though navigation-assisted system is associated with better accuracy, there was no difference in clinical outcome at an average follow-up of 4.6 years.
Ecological role of Acinetobacter calcoaceticus GSN3 in natural biofilm formation and its advantages in bioremediation

Abstract This study assessed the role of a new Acinetobacter calcoaceticus strain, GSN3, with biofilm-forming and phenol-degrading abilities. Three biofilm reactors were spiked with activated sludge (R1), green fluorescent plasmid (GFP) tagged GSN3 (R2), and their combination (R3). More than 99% phenol removal was achieved during four weeks in R3 while this efficiency was reached after two and four further operational weeks in R2 and R1, respectively. Confocal scanning electron microscopy revealed that GSN3-gfp strains appeared mostly in the deeper layers of the biofilm in R3. After four weeks, almost 7.07 × 107 more attached sludge cells were counted per carrier in R3 in comparison to R1. Additionally, the higher numbers of GSN3-gfp in R2 were unable to increase the efficiency as much as measured in R3. The presence of GSN3-gfp in R3 conveyed advantages, including enhancement of cell immobilization, population diversity, metabolic cooperation and ultimately treatment efficiency.