Miracle-dz/UniFAR-FTUs huggingface dataset:
Structural, Spectroscopic, and Thermal Decomposition Features of [Carbonatotetraamminecobalt(III)] Iodide—Insight into the Simultaneous Solid-Phase Quasi-Intramolecular Redox Reactions

[κ2-O,O′-Carbonatotetraamminecobalt(III)] iodide, or [Co(NH3)4CO3]I, named in this paper as compound 1, was prepared and characterized comprehensively with spectroscopic (IR, Raman and UV) and single-crystal X-ray diffraction methods. Compound 1 was orthorhombic, and isomorphous with the analogous bromide. The four ammonia ligands and the carbonate anion were coordinated to the central cobalt cation in a distorted octahedral geometry. The carbonate ion formed a four-membered symmetric planar chelate ring. The complex cations were bound to each other by N-H···O hydrogen bonds and formed zigzag sheets via an extended 2D hydrogen bond network. The complex cations and iodide ions were arranged into ion pairs and each cation bound its iodide pair through three hydrogen bonds. The thermal decomposition started with the oxidation of the iodide ion by CoIII in the solid phase resulting in [Co(NH3)4CO3] and I2. This intermediate CoII-complex in situ decomposed into Co3O4 and C-N bond containing intermediates. In inert atmosphere, CO or C-N bond containing compounds, and also, due to the in situ decomposition of CoCO3 intermediate, Co3O4 was formed. The quasi-intramolecular solid-phase redox reaction of [Co(NH3)4CO3] might have resulted in the formation of C-N bond containing compounds with substoichiometric release of ammonia and CO2 from compound 1. The C-N bond containing intermediates reduced Co3O4 into CoO and Co, whereas in oxygen-containing atmosphere, the end-product was Co3O4, even at 200 °C, and the endothermic ligand loss reaction coincided with the consecutive exothermic oxidation processes.
Conservation violence: Paradoxes of “making live” and “letting die” in anti-poaching practices

Wildlife poaching has been and continues to be of significant concern to environmental sustainability. While descriptions of poaching often include vivid details about the animal victims and the heroics of those fighting to conserve biodiversity, ambiguity still surrounds ‘the poacher. ’ Clarifying the identity of a poacher is necessary to expose a societal tendency to enforce stereotypes on others that perpetuate violence and inequality. Without knowing the identity of a poacher, it becomes easy for society to impose unsubstantiated beliefs upon them that legitimize unjust and violent policies. This research examines how (1) the media and (2) conservation actors construct the identity and context of the poacher to understand how and why violent protected area policies like shoot-to-kill have become accepted conservation strategies. Through a systematic analysis of news articles and primary interviews with conservation actors, we demonstrate how poachers are anonymized, dehumanized, and placed in a space of exception to become legitimate and justifiable targets of violence. We conclude by examining a central paradox that emerges from the state's biopolitical use of violent anti-poaching policies: how does a form of authority that is fundamentally justified in its claims to protect life condone the use of deadly force on its own subjects?
A sequential dynamic pricing model and its applications

Consider a sequential dynamic pricing model where a seller sells a given stock to a random number of customers. Arriving one at a time, each customer will purchase one item if the product price is lower than her personal reservation price. The seller's objective is to post a potentially different price for each customer in order to maximize the expected total revenue. We formulate the seller's problem as a stochastic dynamic programming model, and develop an algorithm to compute the optimal policy. We then apply the results from this sequential dynamic pricing model to the case where customers arrive according to a continuous‐time point process. In particular, we derive tight bounds for the optimal expected revenue, and develop an asymptotically optimal heuristic policy. © 2004 Wiley Periodicals, Inc. Naval Research Logistics, 2004.
Exploring the Relationship between Spontaneous Sister Chromatid Exchange and Genome Instability in Two Cryptic Species of Non-Human Primates

Simple Summary Studies on the evolution of Neotropical primates are currently based on molecular cytogenetics. Recent technological advancements have provided new capabilities and opportunities to explore novel mechanisms of evolutionary dynamics. We analyzed the genomic instability and variability in two species of Ateles by characterizing the spontaneous frequencies of sister chromatid exchange (SCE) along chromosomes (genomic) and specifically within telomeres. Our analyses support the hypothesis that regions of Ateles chromosomes susceptible to recombination events represent fragile sites and evolutionary hot spots. Therefore, we propose SCE analyses as a valuable indicator of genome instability in non-human primates. Abstract There are extensive studies on chromosome morphology and karyotype diversity in primates, yet we still lack insight into genomic instability as a key factor underlying the enormous interspecies chromosomal variability and its potential contribution to evolutionary dynamics. In this sense, the assessment of spontaneous sister chromatid exchange (SCE) frequencies represents a powerful tool for evaluating genome stability. Here, we employed G-banding, fluorescence plus Giemsa (FPG), and chromosome orientation fluorescence in situ hybridization (CO-FISH) methodologies to characterize both chromosome-specific frequencies of spontaneously occurring SCE throughout the genome (G-SCE) and telomere-specific SCE (T-SCE). We analyzed primary fibroblast cultures from two male species of Ateles living in captivity: Ateles paniscus (APA) and Ateles chamek (ACH). High frequencies of G-SCEs were observed in both species. Interestingly, G-SCEs clustered on evolutionary relevant chromosome pairs: ACH chromosomes 1, 2, 3, 4, and 7, and APA chromosomes 1, 2, 3, 4/12, 7, and 10. Furthermore, a statistically significant difference between the observed and expected G-SCE frequencies, not correlated with chromosome size, was also detected. CO-FISH analyses revealed the presence of telomere-specific recombination events in both species, which included T-SCE, as well as interstitial telomere signals and telomere duplications, with APA chromosomes displaying higher frequencies, compared to ACH. Our analyses support the hypothesis that regions of Ateles chromosomes susceptible to recombination events are fragile sites and evolutionary hot spots. Thus, we propose SCE analyses as a valuable indicator of genome instability in non-human primates.
Non-finite Fisher information and homogeneity: an EM approach

Even simple examples of finite mixture models can fail to fulfil the regularity conditions that are routinely assumed in standard parametric inference problems. Many methods have been investigated for testing for homogeneity in finite mixture models, for example, but all rely on regularity conditions including the finiteness of the Fisher information and the space of the mixing parameter being a compact subset of some Euclidean space. Very simple examples where such assumptions fail include mixtures of two geometric distributions and two exponential distributions, and, more generally, mixture models in scale distribution families. To overcome these difficulties, we propose and study an em -test statistic, which has a simple limiting distribution for examples in this paper. Simulations show that the em -test has accurate Type I errors and is more efficient than existing methods when they are applicable. A real example is included. Copyright 2009, Oxford University Press.
Pesticide contamination in an intensive insect predator of honey bees.

Pesticides used for plant protection can indirectly affect target and non-target organisms and are identified as a major cause of insect decline. Depending on species interactions, pesticides can be transferred into the environment from plants to preys and predators. While the transfer of pesticides is often studied through vertebrate and aquatic exposure, arthropod predators of insects may represent valuable bioindicators of environmental exposure to pesticides. A modified QuEChERS extraction coupled with HPLC-MS/MS analysis was used to address the question of the exposure to pesticides of the invasive hornet Vespa velutina, a specialist predator of honey bees. This analytical method allows the accurate quantification of nanogram/gram levels of 42 contaminants in a sample weight that can be obtained from single individuals. Pesticide residues were analyzed in female workers from 24 different hornet nests and 13 different pesticides and 1 synergist, piperonyl butoxide, were identified and quantified. In 75 % of the explored nests, we found at least one compound and in 53 % of the positive samples we could quantify residues ranging from 0.5 to 19.5 ng.g-1. In this study, hornets from nests located in sub-urban environments were the most contaminated. Pesticide residue analysis in small and easy to collect predatory insects opens new perspectives for the study of environmental contamination and the transfer of pesticides in terrestrial trophic chains.
Solvability of fully nonlinear functional equations involving Erdélyi-Kober fractional integrals on the unbounded interval

In this paper, we study the existence of solutions to fully nonlinear functional equations involving Erdélyi-Kober fractional integrals on the unbounded interval. By constructing a closed and convex subset of a Fréchet space, sufficient conditions are presented by using a fixed point theorem via the Kuratowski measure. Finally, an example is given to illustrate the obtained result.
Multi-Fold Computational Analysis to Discover Novel Putative Inhibitors of Isethionate Sulfite-Lyase (Isla) from Bilophila wadsworthia: Combating Colorectal Cancer and Inflammatory Bowel Diseases

Simple Summary Hydrogen sulfide (H2S) has been produced by certain gut bacteria and associated with the development of inflammatory bowel disease (IBD) and colon cancer. H2S is produced by these bacteria regulate the gut inflammation and cell proliferation. The resulted H2S produced by an enzyme Isethionate sulfite-lyase (Isla) in the colonial Bilophila wadsworthia bacteria. Literature has suggested a potential association between Isla and cancer and the production of hydrogen sulfide (H2S). Studies suggest that reducing the H2S concentration by targeting Isla is a novel and potential therapeutic target for IBD and colon cancer. We apply structure-based drug-designing approaches for Isla and isolate six compounds from natural products and their synthetic derivatives having improved drug-like properties. The molecular dynamics approach was used to confirm the stability and affinity of the selected compounds. Our finding suggests that these compounds can be possible potential inhibitors for the Isla protein. Abstract A glycal radical enzyme called isethionate sulfite-lyase (Isla) breaks the C–S bond in isethionate to produce acetaldehyde and sulfite. This enzyme was found in the Gram-negative, colonial Bilophila wadsworthia bacteria. Sulfur dioxide, acetate, and ammonia are produced by the anaerobic respiration route from (sulfonate isethionate). Strong genotoxic H2S damages the colon’s mucous lining, which aids in the development of colorectal cancer. H2S production also contributes to inflammatory bowel diseases such as colitis. Here, we describe the structure-based drug designing for the Isla using an in-house database of naturally isolated compounds and synthetic derivatives. In structure-based drug discovery, a combination of methods was used, including molecular docking, pharmacokinetics properties evaluation, binding free energy calculations by the molecular mechanics/generalized born surface area (MM/GBSA) method, and protein structure dynamics exploration via molecular dynamic simulations, to retrieve novel and putative inhibitors for the Isla protein. Based on the docking score, six compounds show significant binding interaction with the Isla active site crucial residues and exhibit drug-like features, good absorption, distribution, metabolism, and excretion profile with no toxicity. The binding free energy reveals that these compounds have a strong affinity with the Isla. In addition, the molecular dynamics simulations reveal that these compounds substantially affect the protein structure dynamics. As per our knowledge, this study is the first attempt to discover Isla potential inhibitors. The compounds proposed in the study using a multi-fold computational technique may be verified in vitro as possible inhibitors of Isla and possess the potential for the future development of new medications that target Isla.
Scaps Empowered Machine Learning Modelling of Perovskite Solar Cells: Predictive Design of Active Layer and Hole Transport Materials

Recently, organic–inorganic perovskites have manifested great capacity to enhance the performance of photovoltaic systems, owing to their impressive optical and electronic properties. In this simulation survey, we employed the Solar Cell Capacitance Simulator (SCAPS-1D) to numerically analyze the effect of different hole transport layers (HTLs) (Spiro, CIS, and CsSnI3) and perovskite active layers (ALs) (FAPbI3, MAPbI3, and CsPbI3) on the solar cells’ performance with an assumed configuration of FTO/SnO2/AL/HTL/Au. The influence of layer thickness, doping density, and defect density was studied. Then, we trained a machine learning (ML) model to perform predictions on the performance metrics of the solar cells. According to the SCAPS results, CsSnI3 (as HTL) with a thickness of 220 nm, a defect density of 5 × 1017 cm−3, and a doping density of 5 × 1019 cm−3 yielded the highest power conversion efficiency (PCE) of 23.90%. In addition, a 530 nm-FAPbI3 AL with a bandgap energy of 1.51 eV and a defect density of 1014 cm−3 was more favorable than MAPbI3 (1.55 eV) and CsPbI3 (1.73 eV) to attain a PCE of >24%. ML predicted the performance matrices of the investigated solar cells with ~75% accuracy. Therefore, the FTO/SnO2/FAPbI3/CsSnI3/Au structure would be suitable for experimental studies to fabricate high-performance photovoltaic devices.
Motor execution and imagination: a comparison of functional connectivity based on connection strength

Motor tasks, in our daily life, could be performed through execution and imagination. The brain response underlying these movements has been investigated by many studies. Neuroimaging studies have reported that both execution and imagination could activate several brain regions including supplementary motor area (SMA), premotor area (PMA), primary sensorimotor area (M1/S1), posterior parietal lobe (PPL), striatum, thalamus and cerebellum. These findings were based on the regional activation, and brain regions have been indicated to functionally interact with each other when performing tasks. Therefore further investigation in these brain regions with functional connectivity measurements may provide new insights into the neural mechanism of execution and imagination. As a fundamental measurement of functional connectivity, connection strength of graph theory has been used to identify the key nodes of connection and their strength-priorities. Thus, we performed a comparative investigation between execution and imagination tasks with functional magnetic resonance imaging (fMRI), and further explored the key nodes of connection and their strength-priorities based on the results of functional activations. Our results revealed that bilateral SMA, contralateral PMA, thalamus and M1/S1 were involved in both tasks as key nodes of connection. These nodes may play important roles in motor control and motor coordination during execution and imagination. Notably, the strength-priorities of contralateral PMA and thalamus were different between the two tasks. Higher strength-priority was detected in PMA for imagination, implicating that motor planning may be more involved in the imagination task.
Reduction of cogging torque in spindle motors for CD-ROM drive

In this paper an approach to design a low cogging torque spindle motor without skewing stator slots or magnet poles is proposed. The effects of the slot and pole number combination and optimal choice of the width ratio of armature teeth to magnet pole are are investigated. A finite element method based on a combination of electromagnetic field and circuit equations for magnetic field modeling and torque prediction is presented. Results show that increasing the number of the least common multiple of slot and pole gives only sufficient conditions to decrease the level of cogging torque. To obtain smaller amplitude of the cogging torque, it is also necessary to choose the width ratio of armature teeth to magnet pole are properly.
MetaDOCK: A Combinatorial Molecular Docking Approach

Molecular docking plays a major role in academic and industrial drug screening and discovery processes. Despite the availability of numerous docking software packages, there is a lot of scope for improvement for the docking algorithms in terms of becoming more reliable to replicate the experimental binding results. Here, we propose a combinatorial or consensus docking approach where complementary powers of the existing methods are captured. We created a meta-docking protocol by combining the results of AutoDock4.2, LeDock, and rDOCK programs as these are freely available, easy to use, and suitable for large-scale analysis and produced better performance on benchmarking studies. Rigorous benchmarking analyses were undertaken to evaluate the scoring, posing, and screening capability of our approach. Further, the performance measures were compared against one standard state-of-the-art commercial docking software, GOLD, and one freely available software, PLANTS. Performances of MetaDOCK for scoring, posing, and screening the protein–ligand complexes were found to be quite superior compared to the reference programs. Exhaustive molecular dynamics simulation and molecular mechanics Poisson–Boltzmann and surface area-based free energy estimation also suggest better energetic stability of the docking solutions produced by our meta-approach. We believe that the MetaDOCK approach is a useful packaging of the freely available software and provides a better alternative to the scientific community who are unable to afford costly commercial packages.
Development of a rapid and ultra-sensitive RNA:DNA hybrid immunocapture based biosensor for visual detection of SARS-CoV-2 RNA

Abstract The Development of reliable and field-compatible detection methods is essential to monitoring and controlling the spread of any global pandemic. We herein report a novel anti-RNA:DNA hybrid (anti-RDH) antibody-based biosensor for visual, colorimetric lateral flow assay, using gold nanoparticles, coupled with transcription-mediated-isothermal-RNA-amplification (TMIRA) for specific and sensitive detection of viral RNA. We have demonstrated its utility for SARS-CoV-2 RNA detection. This technique, which we have named RDH-LFA (anti-RNA:DNA hybrid antibody-based lateral flow assay), exploits anti-RDH antibody for immunocapture of viral RNA hybridized with specific DNA probes in lateral flow assay. This method uses biotinylated-oligonucleotides (DNAB) specific to SARS-CoV-2 RNA (vRNA) to generate a vRNA-DNAB hybrid. The biotin-tagged vRNA-DNAB hybrid molecules bind to streptavidin conjugated with gold nanoparticles. This hybrid complex is trapped by the anti-RDH antibody immobilized on the nitrocellulose membrane resulting in pink color signal leading to visual naked-eye detection in 1 minute. Combining RDH-LFA with isothermal RNA amplification (TMIRA) significantly improves the sensitivity (LOD:10 copies/µl) with a total turnaround time of an hour. More importantly, RDH-LFA coupled with the TMIRA method showed 96.6% sensitivity and 100% specificity for clinical samples when compared to a commercial gold standard reverse-transcription quantitative polymerase-chain-reaction assay. Thus, the present study reports a rapid, sensitive, specific, and simple method for visual detection of viral RNA, which can be used at the point-of-care without requiring sophisticated instrumentation.
An Automated Impact Analysis Approach for Test Cases based on Changes of Use Case based Requirement Specifications

—Change Impact Analysis (CIA) is essential to the software development process that identifies the potential effects of changes during the development process. The changing of requirements always impacts on the software testing because some parts of the existing test cases may not be used to test the software. This affects new test cases to be entirely generated from the changed version of software requirements specification that causes a considerable amount of time and effort to generate new test cases to re-test the modified system. Therefore, this paper proposes a novel automatic impact analysis approach of test cases based on changes of use case based requirement specification. This approach enables a framework and CIA algorithm where the impact of test cases is analysed when the requirement specification is changed. To detect the change, two versions as before-change and after-change of the use case model are compared. Consequently, the patterns representing the cause of variable changes are classified and analysed. This results in the existing test cases to be analysed whether they are completely reused, partly updated as well as additionally generated. The new test cases are generated automatically by using the Combination of Equivalence and Classification Tree Method (CCTM). This benefits the level of testing coverage with a minimised number of test cases to be enabled and the redundant test cases to be eliminated. The automation of this approach is demonstrated with the developed prototype tool. The validation and evaluation result with two real case studies from Hospital Information System (HIS) together with perspective views of practical specialists confirms the contribution of this tool that we seek.
Development of the atypical sexual interests (self-report) scale: the dimensional structure of paraphilia

According to the DSM-5, an individual is diagnosed with a paraphilic disorder when there are persistent behaviours or fantasies that cause distress and/or impairment. However, there is limited research on assessing a continuum of paraphilic interest. The current study sampled 1,650 individuals (age range = 18–93 years, M = 33.64, SD = 16.1) from the general population in assessing a novel 53-item scale – Atypical Sexual Interests Scale (ASIS) – that measures six atypical interests: devotism, frotteurism, voyeurism, exhibitionism, sexual sadism, and sexual masochism. Factor analyses identified that the six-factor model was a poor fit, with the former suggesting a four-factor model; 21 poorly performing items were consequently removed from the scale, and a second confirmatory factor analysis was run. While the six-factor model was a better fit on the refined ASIS compared to unitary and four-factor models, three subscales (frotteurism, voyeurism and exhibitionism) possibly ‘tap into’ a single courtship deviation construct.