gebhart/patrepeval huggingface dataset:
High Current Amplification in p-Type Metal-Base Organic Transistors Using Pentacene Films (2012)

A high current amplification factor and a high output current density in p-type operation were achieved in vertical-type metal-base organic transistors (MBOTs) with a simple layered-device structure using a common material of pentacene. Key fabrication steps enabling stable and reproducible current amplification included heat treatment following the base electrode deposition and an optimized collector layer thickness. In addition, LiF layers above and below the base electrode enhanced the device performance so as to achieve a large current modulation of 24.9 mA cm-2 and a current amplification factor of 567 at a collector voltage VC=-10 V and base voltage VB=-3 V.
A Practical Synthesis of the Pseudotripeptide RC-1291 (2006)

The rapid process development of a scaleable synthesis of the pseudotripeptide RC-1291 for preclinical and clinical evaluation is described. By employing a nontraditional N-to-C coupling strategy, the peptide chain of RC-1291 was assembled in high yield, with minimal racemization and in an economical manner by introducing the most expensive component last. A one-pot deprotection/crystallization procedure was developed for the isolation of RC-1291 free base, which afforded the target compound in excellent yield and with a purity of >99.5% without chromatographic purification.
Studies of the Enzymic Mechanism of Candida tenuis Xylose Reductase (AKR 2B5):  X-ray Structure and Catalytic Reaction Profile for the H113A Mutant, (2004)

Xylose reductase from the yeast Candida tenuis (CtXR) is a family 2 member of the aldo-keto reductase (AKR) superfamily of proteins and enzymes. Active site His-113 is conserved among AKRs, but a unified mechanism of how it affects catalytic activity is outstanding. We have replaced His-113 by alanine using site-directed mutagenesis, determined a 2.2 A structure of H113A mutant bound to NADP(+), and compared catalytic reaction profiles of NADH-dependent reduction of different aldehydes catalyzed by the wild type and the mutant. Deuterium kinetic isotope effects (KIEs) on k(cat) and k(cat)/K(m xylose) show that, relative to the wild type, the hydride transfer rate constant (k(7) approximately 0.16 s(-1)) has decreased about 1000-fold in H113A whereas xylose binding was not strongly affected. No solvent isotope effect was seen on k(cat) and k(cat)/K(m xylose) for H113A, suggesting that proton transfer has not become rate-limiting as a result of the mutation. The pH profiles of log(k(cat)/K(m xylose)) for the wild type and H113A decreased above apparent pK(a) values of 8.85 and 7.63, respectively. The DeltapK(a) of -1.2 pH units likely reflects a proximally disruptive character of the mutation, affecting the position of Asp-50. A steady-state kinetic analysis for H113A-catalyzed reduction of a homologous series of meta-substituted benzaldehyde derivatives was carried out, and quantitative structure-reactivity correlations were used to factor the observed kinetic substituent effect on k(cat) and k(cat)/K(m aldehyde) into an electronic effect and bonding effects (which are lacking in the wild type). Using the Hammett sigma scale, electronic parameter coefficients (rho) of +0.64 (k(cat)) and +0.78 (k(cat)/K(m aldehyde)) were calculated and clearly differ from rho(k(cat)/K(aldehyde)) and rho(k(cat)) values of +1.67 and approximately 0.0, respectively, for the wild-type enzyme. Hydride transfer rate constants of H113A, calculated from kinetic parameters and KIE data, display a substituent dependence not seen in the corresponding wild-type enzyme rate constants. An enzymic mechanism is proposed in which His-113, through a hydrogen bond from Nepsilon2 to aldehyde O1, assists in catalysis by optimizing the C=O bond charge separation and orbital alignment in the ternary complex.
Characterization of antihemostatic components from the salivary gland of the bed bug Cimex lectularius. (1995)

Four anti-hemostatic components, an anti-platelet, an anti-clotting, an anti-thrombin and a vasodilator, have been characterized from the salivary glands of Cimex lectularius. Apyrase activity (E.C. 3.6.1.5.) was detected in the salivary gland of Cimex lectularius. Kinetic, chromatographic and thermal sensitivity assays indicated that the apyrase activity is the result of a true apyrase and not the result of two or more different enzyme activities. The apparent molecular mass of apyrase activity was 79,600 and 21,000. Additionally, the saliva of Cimex lectularius inhibited platelet aggregation induced by ADP. Cimex lectularius has an anti-clotting with an apparent molecular mass of 17,000. The inhibition was observed in both pathways, the extrinsic, as determined by inhibition of the prothrombin time, and in the intrinsic, as determined by the inhibition of factor X activation in the presence of factor VIII, IXa, X, phospholipids and calcium. The data obtained here exclude the inhibition by salivary homogenate of either factor VIII, IX or active factor X, and suggest the inhibition of factor X activation. Additionally, an anti-thrombin was detected which minimally affected the recalcification time of citrated plasma, suggesting that Cimex anti-thrombin may be inhibiting other functions of thrombin during hemostasis. Cimex has a nitrosyl-hemoprotein (nitrophorin) that releases nitric oxide in a pH dependent manner. The fraction containing the nitrophorin when separated by HPLC caused vasodilation of the preconstricted rabbit aortic strip. The presence of a nitrosyl-hemoprotein in Cimex salivary gland was verified by EPR. Cimex nitrophorin was purified to homogeneity, and partial amino-acid sequence data was obtained. The sequence was used to generate a PCR product to screen a salivary cDNA library which yielded a 1 kb clone whose sequence indicates homology to the human inositol polyphosphate 5-phosphatase. It is suggested that Cimex co-opted this enzyme, found in the salivary glands of insects, to the function of nitric oxide carrier, where this protein now is a major secretory protein (salivary glands). This scenario indicates the possibility that vertebrate inositol polyphosphate 5-phosphatase may be a hemoprotein regulated by nitric oxide.
Supplementary Table 2 from Candidate Pathways for Promoting Differentiation or Quiescence of Oligodendrocyte Progenitor-like Cells in Glioma (2023)

&lt;p&gt;XLS file - 3.4MB, Lists of cell-type specific and enriched messages for all four human tumor classes. Four worksheets contain those genes specific to, or highly enriched in one of the four glioma classes (Specificity index p value &lt;.05). The fifth worksheet has all data for all genes. SI: Specificity index. pSI: Specificity Index p-Value&lt;/p&gt;
Thermal Behaviour of W+C Ion Implanted Ultra High Molecular Weight Polyethylene (UHMWPE) (2009)

The aim of this work was to examine thermal behavior of the surface modified Ultra High Molecular Weight Poly Ethylene (UHMWPE ) in order to understand the effect of ion implantation on the properties of this polymer which is widely used especially for biomedical applications. UHMWPE samples were Tungsten and Carbon (W+C) hybrid ion implanted by using Metal Vapour Vacuum Arc (MEVVA) ion implantation technique with a fluence of 10 17 ions/cm2 and extraction voltage of 30 kV. Untreated and surface‐treated samples were investigated by Rutherford Back Scattering (RBS) Analysis, Attenuated Total Reflectance Fourier Transform Infrared (ATR‐FTIR) Spectrometry, Thermo Gravimetric Analysis (TGA) and Differential Scanning Calorimetry (DSC). This study has shown that ion implantation represents a powerful tool on modifying thermal properties of UHMWPE surfaces. This combination of properties can make implanted UHMWPE a preferred material for biomedical applications.
Ovarian histopathology, pre- and post-operative endocrinological analysis and behavior alterations in 27 mares undergoing bilateral standing laparoscopic ovariectomy. (2020)

Determining if ovariectomy will abolish unwanted behaviors can be challenging in mares without ultrasonographic ovarian abnormalities and/or endocrine values not consistent with a granulosa cell tumor. The objective of the study was to identify mares that have a positive improvement in unwanted behaviors after elective standing laparoscopic ovariectomy and to determine if the change is associated with any pre- and post-operative endocrine profiles and/or with ovarian histological findings. During the study period 27 mares underwent a bilateral standing laparoscopic ovariectomy. Pre- and post-operative questionnaires and endocrine profiles, along with ovarian histopathology were performed and data were analyzed. Eighty-nine percent of clients were satisfied with the change in behavior after surgery. There were no significant associations between specific elevated hormones or absent luteal tissue with any specific unwanted behaviors. Pre-operative endocrine values were not predictive of post-operative owner satisfaction but bilateral ovariectomy for the treatment of unwanted behaviors in mares had a high likelihood of achieving owner satisfaction.
Precipitation Behavior of Nitride and Its Effect on Creep Properties of Carbon Steel (1982)

Precipitation process of nitride and its effect on creep properties of a carbon steel for high temperature use were studied. A hydrogen extraction method was used for the determination of mobile nitrogen concentration at creep testing temperatures. The results obtained are as follows;1) It is confirmed that the method is effective to extract mobile nitrogen which has close relationship with creep properties.2) From isothermal annealing curves of mobile nitrogen as a function of time, the order of chemical reaction, γ in -df/dt=fγk (f: fraction of nitrogen unprecipitated, t: time, k: reaction rate constant) is found to be about two and apparent activation energy for precipitation of nitride coincides with that of diffusion of silicon in α-iron. This suggests that the precipitation is controlled by diffusion of silicon.3) The creep curves consist of two steady-state stages. Transition times from the first to the second correspond with marked reductions in mobile nitrogen. This correspondence and transmission electron microscope observation indicate that the end of fresh precipitation of nitride on dislocation may be primarily responsible for the increase of creep rate and the transition.
Bipolarons in disordered media (1984)

We examine the formation of small bipolarons in disordered systems by combining the scaling arguments of Emin and Holstein for polarons with the scaling theory of localization. For extended states away from the mobility edge, we find that for a sufficiently small Coulomb interaction the bipolaron forms at a lower electron-phonon coupling constant $\ensuremath{\lambda}$ than the polaron and is of lower energy than two polarons when these become stable. For larger Coulomb interactions, there can be a range of $\ensuremath{\lambda}$ for which only the polaron is stable and above that a range for which the bipolaron is the lower-energy form. As we approach the mobility edge, the extended states tend to collapse into localized polarons or bipolarons, and the region of the stability diagram corresponding to extended states shrinks and eventually disappears as the mobility edge is reached.
Gold Catalysis: 1,3‐Oxazines by Cyclisation of Allene Amides (2011)

A series of allene amides was prepared and their gold-catalysed cyclisation was investigated. The formation of six-membered rings, 1,3-oxazines, was observed. Dihydropyrroles originating from intramolecular hydroamination of the distal C=C double bonds of the allenes were minor side products. Mechanistic studies by in situ (31)P NMR spectroscopy showed only one additional species during the conversion in each case; a computational study of the different allyl gold(I) species involved allowed this to be assigned as the σ-allyl gold species bearing the gold catalyst at the sterically less hindered methylene end. The regiospecific deuterodeauration of this intermediate confirmed a S(E) '-type mechanism for this last step of the catalytic cycle.
High‐Nanofiller‐Content Graphene Oxide–Polymer Nanocomposites via Vacuum‐Assisted Self‐Assembly (2010)

Abstract Highly ordered, homogeneous polymer nanocomposites of layered graphene oxide are prepared using a vacuum‐assisted self‐assembly (VASA) technique. In VASA, all components (nanofiller and polymer) are pre‐mixed prior to assembly under a flow, making it compatible with either hydrophilic poly(vinyl alcohol) (PVA) or hydrophobic poly(methyl methacrylate) (PMMA) for the preparation of composites with over 50 wt% filler. This process is complimentary to layer‐by‐layer assembly, where the assembling components are required to interact strongly (e.g., via Coulombic attraction). The nanosheets within the VASA‐assembled composites exhibit a high degree of order with tunable intersheet spacing, depending on the polymer content. Graphene oxide–PVA nanocomposites, prepared from water, exhibit greatly improved modulus values in comparison to films of either pure PVA or pure graphene oxide. Modulus values for graphene oxide–PMMA nanocomposites, prepared from dimethylformamide, are intermediate to those of the pure components. The differences in structure, modulus, and strength can be attributed to the gallery composition, specifically the hydrogen bonding ability of the intercalating species
Injection: Toward Effective Collaborative Filtering Using Uninteresting Items (2017)

We develop a novel framework, named as <inline-formula><tex-math notation="LaTeX">$l$</tex-math></inline-formula> -injection, to address the sparsity problem of recommender systems. By carefully injecting low values to a selected set of unrated user-item pairs in a user-item matrix, we demonstrate that top- <i>N</i> recommendation accuracies of various collaborative filtering (CF) techniques can be significantly and consistently improved. We first adopt the notion of <i>pre-use preferences</i> of users toward a vast amount of <i>unrated</i> items. Using this notion, we identify <i>uninteresting</i> items that have not been rated yet but are likely to receive low ratings from users, and selectively impute them as low values. As our proposed approach is method-agnostic, it can be easily applied to a variety of CF algorithms. Through comprehensive experiments with three real-life datasets (e.g., Movielens, Ciao, and Watcha), we demonstrate that our solution consistently and universally enhances the accuracies of existing CF algorithms (e.g., item-based CF, SVD-based CF, and SVD++) by 2.5 to 5 times on average. Furthermore, our solution improves the running time of those CF methods by 1.2 to 2.3 times when its setting produces the best accuracy. The datasets and codes that we used in the experiments are available at: <uri>https://goo.gl/KUrmip</uri> .
Suppressed Magnetization at the Surfaces and Interfaces of Ferromagnetic Metallic Manganites (2007)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
A monitoring framework for deployed machine learning models with supply chain examples (2022)

Actively monitoring machine learning models during production operations helps ensure prediction quality and detection and remediation of unexpected or undesired conditions. Monitoring models already deployed in big data environments brings the additional challenges of adding monitoring in parallel to the existing modelling workflow and controlling resource requirements. In this paper, we describe (1) a framework for monitoring machine learning models; and, (2) its implementation for a big data supply chain application. We use our implementation to study drift in model features, predictions, and performance on three real data sets. We compare hypothesis test and information theoretic approaches to drift detection in features and predictions using the Kolmogorov-Smirnov distance and Bhattacharyya coefficient. Results showed that model performance was stable over the evaluation period. Features and predictions showed statistically significant drifts; however, these drifts were not linked to changes in model performance during the time of our study.
ChemInform Abstract: NATUR DER LEITFAEHIGKEIT VON GERMANIUMTELLURID IM BEREICH HOHER TEMPERATUREN (1974)

Abstract In rhomboedrischem GeTe hängt die Trägerkonzentration nicht von der Temperatur ab.
Controlling amyloid formation of intrinsically disordered proteins and peptides: slowing down or speeding up? (2022)

The pathological assembly of intrinsically disordered proteins/peptides (IDPs) into amyloid fibrils is associated with a range of human pathologies, including neurodegeneration, metabolic diseases and systemic amyloidosis. These debilitating disorders affect hundreds of millions of people worldwide, and the number of people affected is increasing sharply. However, the discovery of therapeutic agents has been immensely challenging largely because of (i) the diverse number of aggregation pathways and the multi-conformational and transient nature of the related proteins or peptides and (ii) the under-development of experimental pipelines for the identification of disease-modifying molecules and their mode-of-action. Here, we describe current approaches used in the search for small-molecule modulators able to control or arrest amyloid formation commencing from IDPs and review recently reported accelerators and inhibitors of amyloid formation for this class of proteins. We compare their targets, mode-of-action and effects on amyloid-associated cytotoxicity. Recent successes in the control of IDP-associated amyloid formation using small molecules highlight exciting possibilities for future intervention in protein-misfolding diseases, despite the challenges of targeting these highly dynamic precursors of amyloid assembly.
Significance of p53‐binding protein 1 nuclear foci in uterine cervical lesions: endogenous DNA double strand breaks and genomic instability during carcinogenesis (2011)

Immunofluorescence analysis of 53BP1 expression can be a useful tool with which to estimate the level of GIN. During cervical carcinogenesis, GIN may allow further accumulation of genomic alterations, causing progression to invasive cancer.
Down-regulation of NF-κB signaling by Gordonia bronchialis prevents the activation of gut epithelial cells (2013)

The immunomodulatory power of heat-killed Gordonia bronchialis was studied on gut epithelial cells activated with pro-inflammatory stimuli (flagellin, TNF-α or IL-1β). Light emission of luciferase-transfected epithelial cells and mRNA expression of IL-1β, TNF-α, IL-6, CCL20, IL-8 and MCP-1 were measured. NF-κB activation was assessed by immunofluorescence and immunoblotting, and induction of reactive oxygen species (ROS) was evaluated. In vivo inhibitory properties of G. bronchialis were studied with ligated intestinal loop assay and in a mouse model of food allergy. G. bronchialis promoted the down-regulation of the expression of CCL20 and IL-1β on activated epithelial cells in a dose-dependent manner. A concomitant blocking of nuclear p65 translocation with increased production of ROS was found. In vivo experiments confirmed the inhibition of CCL20 expression and the suppression of IgE sensitization and hypersensitivity symptoms in the food allergy mouse model. In conclusion, heat-killed G. bronchialis inhibited the activation of NF-κB pathway in human epithelial cells, and suppressed the expression of CCL20. These results indicate that G. bronchialis may be used to modulate the initial steps of innate immune activation, which further suppress the allergic sensitization. This approach may be exploited as a therapy for intestinal inflammation.
Pd-Catalyzed Remote Site-Selective and Stereoselective C(Alkenyl)–H Alkenylation of Unactivated Cycloalkenes (2019)

A palladium-catalyzed alkenylation involving remote δ-position C(alkenyl)-H activation of cycloalkenes reacting with electron-deficient alkenes is described. This method features excellent site selectivity and stereoselectivity to efficiently afford only <i>E</i>-selective highly substituted 1,3-diene derivatives with extra-ligand-free and good functional group tolerance including estrone and free N-H tryptamine under weakly alkaline conditions. Mechanistic studies suggest that picolinamide as a bidentate directing group enables the formation of unique alkenyl palladacycle intermediates.
Bioactive Polyphenolic Compounds Showing Strong Antiviral Activities against Severe Acute Respiratory Syndrome Coronavirus 2 (2021)

Until now, there has been no direct evidence of the effectiveness of repurposed FDA-approved drugs against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) infections. Although curcumin, hesperidin, and quercetin have broad spectra of pharmacological properties, their antiviral activities against SARS-CoV-2 remain unclear. Our study aimed to assess the in vitro antiviral activities of curcumin, hesperidin, and quercetin against SARS-CoV-2 compared to hydroxychloroquine and determine their mode of action. In Vero E6 cells, these compounds significantly inhibited virus replication, mainly as virucidal agents primarily indicating their potential activity at the early stage of viral infection. To investigate the mechanism of action of the tested compounds, molecular docking studies were carried out against both SARS-CoV-2 spike (S) and main protease (Mpro) receptors. Collectively, the obtained in silico and in vitro findings suggest that the compounds could be promising SARS-CoV-2 Mpro inhibitors. We recommend further preclinical and clinical studies on the studied compounds to find a potential therapeutic targeting COVID-19 in the near future.
Chemical Vapor Transport of Solid Solutions. Part 15. Chemical Vapor Transport of Mixed Phases in the Systems TiS2/TiSe2, TiS2/TaS2, TiS2/TaSe2 and TaS2/TaSe2. (2005)

Abstract For Abstract see ChemInform Abstract in Full Text.
THIAMINE, PYRIDOXINE, NIACIN AND FOLACIN IN QUICK‐COOKING BEANS (1977)

ABSTRACT Direct comparisons were made on the content and retention of thiamine, pyridoxine, niacin and folacin in quick‐cooking (large Lima, pinto, pink, blackeye) beans prepared from authentic, chemically characterized lots of commercial dry beans. Significant losses occurring during cooking and their relationship to cooking time differentials were determined and the vitamin levels in cooked beans compared with ofher outstanding sources of B‐complex vitamins. Data show dry beans are a good source of B‐complex vitamins, but levels vary considerably with bean type and processing/cooking methods. Cooked, quick‐cooking Lima and blackeye beans had slightly higher levels of all four vitamins than standard cooked beans, but standard cooked pink and pinto had higher levels of thiamine, pyridoxine and niacin; folacin differences were inconsistent. There was no consistent relationship between vitamm content and cooking time. Cooked blackeye, large Lima and pink were equivalent or higher than beef liver or wheat germ with respect to thiamine, better sources of pyridoxine than yeast or wheat germ, but lower in niacin than liver. With respect to folacin, blackeye beans are a better source than liver, wheat germ or yeast and large Lima and pink are equal or better than beef liver or yeast.