Miracle-dz/UniFAR-FTUs huggingface dataset:
Tryptophan indole-lyase inhibitors : a synthetic and kinetic study ; S-methyl-D-cysteine : a control for the vasoconstriction agonist S-methyl-L-cysteine

Benzimidazole analogs of L-tryptophan were hypothesized to be inhibitors of the enzyme tryptophan indole-lyase (trpase). β-(Benzimidazol-1-yl)-L-alanine, 2-amino-4-(benzimidazol-1yl)butyric acid, and 2-amino-5-(benzimidazol-1-yl)pentanoic acid were synthesized and tested enzymatically in a tryptophan indole-lyase assay. It was determined from the conducted enzymatic studies that β-(benzimidazol-1-yl)-L-alanine functioned as a substrate of trpase while 2-amino-4-(benzimidazol-1-yl)butyric acid, a homologue of β-(benzimidazol-1-yl)-L-alanine, behaved as a potent inhibitor of trpase, having a Ki of 16 μM. Contrastingly, 2-amino-5(benzimidazol-1-yl)pentanoic acid was found to be trpase inactive at a concentration of 600 μM. Because 2-amino-4-(benzimidazol-1-yl)butyric acid was found to function as an inhibitor of trpase, we then hypothesized that homologues of trpase substrates would likely function as inhibitors of trpase. Pursuant to the former hypothesis, 2-amino-4-(benzimidazolon-1-yl)butyric acid and S-benzyl-L-homocysteine, homologues of trpase substrates, were synthesized and it was discovered that both functioned as inhibitors of trpase. The Ki values for 2-amino-4(benzimidazolon-1-yl)butyric acid, and S-benzyl-L-homocysteine were calculated as 15 μM and 14 μM correspondingly. Previous works demonstrated that inhibitors of trpase would also likely serve as inhibitors of the enzyme tryptophan synthase. β-(Benzimidazol-1-yl)-L-alanine, 2-amino-4(benzimidazol-1-yl)butyric acid, 2-amino-4-(benzimidazolon-1-yl)butyric acid, and S-benzyl-Lhomocysteine were thus hypothesized as inhibitors of tryptophan synthase. Preliminary studies showed that both β-(benzimidazol-1-yl)-L-alanine and 2-amino-4-(benzimidazol-1-yl)butyric acid were tryptophan synthase active; however, the Ki for these compounds was not determined. At the time of the documentation of this work, 2-amino-4-(benzimidazolon-1-yl)butyric acid, and S-benzyl-L-homocysteine had not yet been tested in the tryptophan synthase assay. S-Methyl-D-cysteine was synthesized in an effort to determine if the vasoconstriction which was observed in laboratory mice when said mice consumed S-methyl-L-cysteine, was stereospecific. Following the synthesis of S-methyl-D-cysteine our collaborators began testing S-methyl-D-cysteine in the vasoconstriction assay. The data from the vasoconstriction assay is still being collected. INDEXED WORDS: Tryptophan indole-lyase, Tryptophan, Benzimidazole, Substrate, Inhibition constant, Steady-state, Pre-steady-state, Kinetics, Vasodilation.
PEO-Linked MoS2–Graphene Nanocomposites with 2D Polar–Nonpolar Amphoteric Surfaces as Sulfur Hosts for High-Performance Li–S Batteries

Layered MoS2–graphene nanocomposites with 2D polar–nonpolar amphoteric surfaces, which were used to confine sulfur for Li–S batteries, have been successfully fabricated through the assembly of polar MoS2 layers and nonopolar graphene with poly(ethylene oxide) cross-linking. Benefiting from the high conductivity of graphene and the strong chemical bonding between polar MoS2 and polysulfides, the MoS2–graphene composites not only ensure unimpeded electrical conducting to the insulating sulfur but also effectively entrap polysulfides therein. The ex situ study further reveals that the MoS2–graphene composites enable spatially regulated Li2S deposition by the preferential deposition of solid Li2S product onto the polar MoS2 layers, making a large amount of fast electron transport paths exposed on graphene for further sulfur reduction. Therefore, the obtained MoS2–sulfur–graphene nanocomposites present excellent rate performance and cycling stability with high reversible capacities of 895 mA h g–1 at 0.2 C aft.
Weak martingale solution of stochastic critical Oldroyd-B type models perturbed by pure jump noise

Abstract We investigate the existence of a weak martingale solution for a two-dimensional critical viscoelastic flow of the Oldroyd type driven by pure jump Lévy noise. Due to the viscoelastic nature, noise in the equation modeling stress tensor is considered in the Marcus canonical form. Owing to the lack of dissipation and taking into account of the structure of the non-linear terms, the proof requires higher order estimates.
Evaluation of medication adherence and its predictors among Ethiopians in Washington, DC.

BackgroundNon-adherence to medication can lead to poor health outcomes. Studies report the rates of medication adherence for US born persons, but little is known about estimates among foreign-born persons; in particular those of Ethiopian descent residing in the US. This study addresses this issue by examining medication adherence and associated factors among Ethiopians. MethodsA cross-sectional study was conducted to estimate the level of medication adherence and to assess its predictors among urban adult Ethiopians who were administered a translated and validated Amharic-version of the Simplified Medication Adherence Questionnaire (SMAQ). The participant had to be 1) Ethiopian 2) understand Amharic language, 3) ages 18 to 85 years, and 4) taking medications continuously to manage a medical condition. Descriptive statistics were used to describe study variables. Logistic regression analysis was used to evaluate predictors of medication adherence. All analysis was conducted using Statistical Package for Social Sciences (SPSS) for windows version 19 at an alpha level of 0.05. ResultsA total of 163 Ethiopians with chronic diseases were recruited. Their mean age was 56.6 years and the majority were female 54% and born in Ethiopia (95.7%). The overall adherence level in this population was 34.4%. Participants who were less likely to adhere to medications included those who had difficulty in communicating in English (p-value=0. 019). Self-reported high activity level, healthy diet, belief in holy water and spiritual healing, and higher education levels were also found to be statistically significant predictors of medication adherence adjusting for all other variables. ConclusionDifficulty in communicating in English was significantly related to poor medication adherence to in Ethiopian adults and indicates that health care providers should develop patient educational materials in Amharic to better serve these patients. Factors significantly related to medication adherence seem to cluster in self-care (healthy eating, not in relying on some cultural practices for healing as a replacement for medications and being active) in addition to attaining college or above education. Consideration of these factors in developing treatment plans and interventions for this diverse population may yield better outcomes. Key words: Medication adherence, Ethiopian, Simplified Medication Adherence Questionnaire
Universal core model for multiple-gate field-effect transistors with short channel and quantum mechanical effects

A universal core model for multiple-gate (MG) field-effect transistors (FETs) with short channel effects (SCEs) and quantum mechanical effects (QMEs) is proposed. By using a Young’s approximation based solution for one-dimensional Poisson’s equations the total inversion charge density (Qinv) in the channel is modeled for double-gate (DG) and surrounding-gate SG (SG) FETs, following which a universal charge model is derived based on the similarity of the solutions, including for quadruple-gate (QG) FETs. For triple-gate (TG) FETs, the average of DG and QG FETs are used. A SCEs model is also proposed considering the potential difference between the channel’s surface and center. Finally, a QMEs model for MG FETs is developed using the quantum correction compact model. The proposed universal core model is validated on commercially available three-dimensional ATLAS numerical simulations.
comparative study of the prevalence of thyroid disorders

Thyroid hormone disorders are the commonest endocrine disorder in India and also the commonest preventable cause of mental retardation. The male and female ratio of the disease ranges from 4:1 to 7:1 Untreated hypothyroidism during pregnancy can lead to delays in growth and intellectual development in the baby. The present study focused on the comparison of prevalence of thyroid disorders on various aspects like Comparison of prevalence of thyroid disorder on the basis of age, on the basis of gender and on the basis of religion. The clinic-based study was conducted in the clinic Ranchi, in this study 305 patients are taken as sample who visited in the clinic for treatment of thyroid disorder (Hypothyroidism, Hyperthyroidism) from year sept 2015 to dec 2017. Patients of all age are included in the study. Out of the 305 patients with thyroid disorder 298 patients found to have hypothyroidism (98%) and 7 patients with hyperthyroidism (2%). On the comparison of disorders found that hypothyroidism is more prevalent than hyperthyroidism. Thyroid disorder is more prevalent in female than male. There is a high prevalence of thyroid dysfunction in female in Ranchi and need for similar studies from different regions of the country covering larger population are well appreciated.
Metode određivanja tiabendazola

Thiabendazole (TBZ) is a very useful anthelmintic drug and fungicide that has a broad spectrum of applications. As anthelmintic, thiabendazole has two possible mechanisms of action: it can inhibit fumarate reductase or formation of microtubule during mitosis. If used as a fungicide, it can inhibit electron transfer system or mitosis of hypha in fungus. Since it has been used more often as fungicide, because of its effective properties, it is possible that thiabendazole can leave residues on crops and for this reason the maximum residue levels have been determined, at which thiabendazole is not harmful. However, due to the possible harmful effects on the endocrine system at higher levels, it should be determined and monitored in samples of fruits, vegetables, soil and water. Thiabendazole can be successfully determined by various spectroscopic, chromatographic, electroanalytical, bio- and immunochemical methods. The most commonly used methods are spectrofluorimetry, surface-enhanced Raman spectroscopy (SERS) and high-performance liquid chromatography (HPLC).
Improved Charge Generation via Ultrafast Effective Hole‐Transfer in All‐Polymer Photovoltaic Blends with Large Highest Occupied Molecular Orbital (HOMO) Energy Offset and Proper Crystal Orientation

Improved charge generation via fast and effective hole transfer in all‐polymer solar cells (all‐PSCs) with large highest occupied molecular orbital (HOMO) energy offset (ΔEH) is revealed utilizing ultrafast transient absorption (TA) spectroscopy. Blending the same nonfullerene acceptor poly{[N,N′‐bis(2‐octyldodecyl)‐naphthalene‐1,4,5,8‐bis(dicarboximide)‐2,6‐diyl]‐alt‐5,5′‐(2,2′‐bithiophene) (N2200) with three different donor polymers produces all‐polymer blends with different ΔEH. The selective excitation of N2200 component in blends enables to uncover the hole transfer process from hole polaron‐induced bleaching and absorption signals probed at different wavelength. As the ΔEH is enhanced from 0.14 to 0.37 eV, the hole transfer rate rises more than one order and the hole transfer efficiency increases from 12.9% to 86.8%, in agreement with the trend of internal quantum efficiency in the infrared region where only N2200 has absorption. Additionally, Grazing‐incidence wide‐angle X‐ray scattering measurements indicate that face‐on crystal orientation in both polymer donor and acceptor also plays an important role in facilitating the charge generation via hole transfer in all‐PSCs. Hence, large ΔEH and proper crystal orientation should be considered in material design for efficient hole transfer in N2200‐based heterostructures. These results can provide valuable guidance for fabrication of all‐PSCs to further improve power conversion efficiency.
Integrated energy production and reduction of the environmental impact at alcohol distillery plants.

In Brazil cane is being been grown at large scale to produce alcohol as an automotive fuel. Alcohol is the sole product, but there is generation of a large quantity of gaseous (CO 2 ), liquid (vinasse) and solid (bagasse) by-products, which currently have very little or even negative value. By using steam turbines fuelled with bagasse combustion, electric power can be generated at a rate of 1 MWh per m 3 of produced alcohol. Anaerobic digestion can be applied to vinasse to produce enough biogas for 0.5 MWh per m 3 of alcohol, bringing total electric power production from subproducts to 1.5 MWh per m 3 of alcohol. These operations are presently implemented at some distilleries at full scale. It has been shown at bench scale that by applying anaerobic digestion also to bagasse and burning the non-biodegradable residual, the power output can be increased to 2.25 MWh per m 3 of alcohol, but the economic feasibility of this option depends on the maximum loading rate of the bagasse digester and the energy price. At the current alcohol production level of 13 × 10 6 m 3 /year, the power generation potential is 2.2 GW, which represents 4% of the power demand in Brazil. The digested waste water contains about 70% of the nutrient demand of the cane fields, which can be recycled. A preliminary economic evaluation shows that productive use of the subproducts of alcohol distilleries is economically feasible if the price is more than US$30 per MWHh, which is the current sales price in Brazil. Another important advantage of the rational use of by-products is that the generation of electric power has the potential to reduce the emission of CO 2 to the atmosphere by 0.8–1.2 t per m 3 of alcohol compared to generation using natural gas.
Framing Effects on Judgments of Social Robots’ (Im)Moral Behaviors

Frames—discursive structures that make dimensions of a situation more or less salient—are understood to influence how people understand novel technologies. As technological agents are increasingly integrated into society, it becomes important to discover how native understandings (i.e., individual frames) of social robots are associated with how they are characterized by media, technology developers, and even the agents themselves (i.e., produced frames). Moreover, these individual and produced frames may influence the ways in which people see social robots as legitimate and trustworthy agents—especially in the face of (im)moral behavior. This three-study investigation begins to address this knowledge gap by 1) identifying individually held frames for explaining an android’s (im)moral behavior, and experimentally testing how produced frames prime judgments about an android’s morally ambiguous behavior in 2) mediated representations and 3) face-to-face exposures. Results indicate that people rely on discernible ground rules to explain social robot behaviors; these frames induced only limited effects on responsibility judgments of that robot’s morally ambiguous behavior. Evidence also suggests that technophobia-induced reactance may move people to reject a produced frame in favor of a divergent individual frame.
Enhanced performance via partial lead replacement with calcium for a CsPbI3 perovskite solar cell exceeding 13% power conversion efficiency

Cesium metal halides are potential light-harvesting materials for use in the top cells of multi-junction devices due to their suitable bandgaps and good thermal stabilities. In particular, CsPbI3 has a bandgap of 1.7 eV, which is suitable for perovskite/Si tandem cells. However, the desirable black phase for CsPbI3 is not stable because Cs is too small to support the PbI6 octahedra. Also, there is room for improvement in terms of cell performance. Herein, we partially replace Pb2+ with Ca2+ in the CsPbI3 precursor, producing multiple benefits. Firstly, more uniform films with larger grains are produced from CsPbI3 with Ca2+, due to the reduction in the size of the colloids in the precursor solution with Ca2+. This morphology improvement provides better contact at the interface between the perovskite and the hole transport layer. In addition, it is found that the surface of the film is modified by the formation of a Ca rich oxide layer, providing a surface passivation effect. Finally, incorporation of Ca increases the band gap, leading to an increase in output voltage. The best CsPbI3 solar cell using 5% Ca2+ substitution in the precursor achieves a stabilised efficiency of 13.3%, and maintains 85% of its initial efficiency for over 2 months with encapsulation.
Research of Co(II) Adsorption on Silica Gel Grafted with Dithiocarbamate (DTC-SiO2) in Aqueous Solution

Dithiocarbamate grafted silica gel (DTC-SiO2) was prepared following two simple reaction steps. The properties of the composite were characterized by FTIR, SEM and element analysis. Its ability to remove Co2+ ions in aqueous solution with low concentration was also studied by static adsorption experiments. The effects of pH value in solution, contact time and temperature were investigated. The results show that the DTC-SiO2 exhibits excellent adsorption property for Co2+. The adsorption kinetics could be well described by pseudo-second-order model and the adsorption isotherms could be depicted by both Freundlich and Dubinin-Radushkevich models. The adsorption process belongs to chemisorption. The slightly influence of common interfering metal ions (Na+, K+, Ca2+ and Mg2+) on the adsorption capacity revealing the synthesized DTC-SiO2 performs excellent selective adsorption to Co2+.
Highly Efficient Glycerol Acetalization over Supported Heteropoly Acid Catalysts

The acetalization of glycerol with acetone to yield solketal was catalyzed by Cs2.5H0. 5PW12O40 (Cs2.5) supported on mesoporous silica under mild conditions. It gave a high glycerol conversion and selectivity to the targeted product even at room temperature (23 °C). We studied the use of both bulk and supported Cs2.5 as catalysts in another highly efficient glycerol acetalization reaction with paraformaldehyde, which gave much higher activity than with formaldehyde solution. For the reaction with acetone, the supported Cs2.5 showed a higher activity than the bulk material because of the high surface area of the mesoporous support. Interestingly, the supported Cs2.5 gave a lower conversion than the bulk for the reaction with paraformaldehyde. This is probably because of the high viscosity of the reaction system with the solid reagent paraformaldehyde. Overall, there is a complex relationship between catalyst, reaction conditions, which include the molar ratio of reactants and temperature, reaction mechanism and thermodynamics that affects the achieved activity and byproduct formation. A discussion about these interactions is included for each reaction.
Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory

In this research, geometrical structure and vibrational spectra of 3-cyano-7-hydroxycoumarin (3C7HC) were studied experimentally and theoretically. Experimentally, FT-IR (infrared) and FT-R (Raman) spectra of 3C7HC molecule were respectively obtained in the range of 4000-400 cm -1 and 3500-100 cm -1 . Theoretically, the optimized geometric structures, vibrational spectra and corresponding assignments according to two possible configurations of the 3C7HC molecule were investigated using the density functional method (B3LYP) with 6-311++G (d,p) basis set. When analyzes were performed, C S symmetry property of 3C7HC molecule was used. It was seen that the experimental and calculated data of the 3C7HC molecule were highly compatible with each other.
Review—Li Metal Anode in Working Lithium-Sulfur Batteries

Due to the high theoretical energy density of 2600 Wh kg − 1 , lithium–sulfur batteries are strongly regarded as the promising next- generation energy storage devices. However, the practical applications of lithium–sulfur batteries are challenged by several obstacles, including the low sulfur utilization and poor lifespan, which are partly attributed to the shuttle of lithium polysulﬁdes and lithium dendrite growth in working lithium–sulfur batteries. Suppressing lithium dendrite growth is a necessary step not only for a safe and efﬁcient Li metal anode, but also for a high capacity cell with a high Coulombic efﬁciency. Herein we review the lithium metal anode protection in a polysulﬁde-rich environment, relative to most reviews on lithium metal anode without considering the effect of lithium polysulﬁdes in lithium metal batteries. Firstly, the importance and dilemma of Li metal anode issues in lithium–sulfur batteries are underscored, aiming to arouse the attentions to Li metal anode protection. Speciﬁc attentions are paid to the surface chemistry of Li metal anode in a polysulﬁde-rich lithium–sulfur battery. Next, the proposed strategies to stabilize solid electrolyte interface and protect Li metal anode are included. Finally, a general conclusion and a perspective on the current limitations, as well as recommended future research directions of Li metal anode in lithium–sulfur batteries are presented. behavior with solid-state elec- trolyte and rationally design hybrid solid electrolyte. (6) The current researches of Li − S batteries are mostly based on the coin-cell format with a small current density, which conceals the problems resulting from Li metal anode. Some conclusions based on the small coin-cell format are inaccurate when they are applied to pouch cells. Evalua- tions based on the pouch-cell format seem more reliable for practical Li − S batteries.
Predicting colloid transport through saturated porous media: A critical review

Understanding and predicting colloid transport and retention in water‐saturated porous media is important for the protection of human and ecological health. Early applications of colloid transport research before the 1990s included the removal of pathogens in granular drinking water filters. Since then, interest has expanded significantly to include such areas as source zone protection of drinking water systems and injection of nanometals for contaminated site remediation. This review summarizes predictive tools for colloid transport from the pore to field scales. First, we review experimental breakthrough and retention of colloids under favorable and unfavorable colloid/collector interactions (i.e., no significant and significant colloid‐surface repulsion, respectively). Second, we review the continuum‐scale modeling strategies used to describe observed transport behavior. Third, we review the following two components of colloid filtration theory: (i) mechanistic force/torque balance models of pore‐scale colloid trajectories and (ii) approximating correlation equations used to predict colloid retention. The successes and limitations of these approaches for favorable conditions are summarized, as are recent developments to predict colloid retention under the unfavorable conditions particularly relevant to environmental applications. Fourth, we summarize the influences of physical and chemical heterogeneities on colloid transport and avenues for their prediction. Fifth, we review the upscaling of mechanistic model results to rate constants for use in continuum models of colloid behavior at the column and field scales. Overall, this paper clarifies the foundation for existing knowledge of colloid transport and retention, features recent advances in the field, critically assesses where existing approaches are successful and the limits of their application, and highlights outstanding challenges and future research opportunities. These challenges and opportunities include improving mechanistic descriptions, and subsequent correlation equations, for nanoparticle (i.e., Brownian particle) transport through soil, developing mechanistic descriptions of colloid retention in so‐called “unfavorable” conditions via methods such as the “discrete heterogeneity” approach, and employing imaging techniques such as X‐ray tomography to develop realistic expressions for grain topology and mineral distribution that can aid the development of these mechanistic approaches.