gebhart/patrepeval huggingface dataset:
Effective stabilization of a planar phosphorus(iii) center embedded in a porphyrin-based fused aromatic skeleton (2017)

Organophosphorus(iii) compounds usually take on stable pyramidal structures with a large inversion barrier of 30-35 kcal mol<sup>-1</sup>. In contrast, diphenylphosphine-fused Ni(ii) porphyrin, where the phosphorus atom is directly attached at the meso-position and embedded in a rigid skeleton, exhibits a considerably planarized phosphorus center. Here we report the synthesis of a mesityl-substituted Ni(ii) porphyrin analogue, <b>6</b>, which allowed an evaluation of the inversion barrier (Δ<i>G</i>‡203) by variable temperature <sup>1</sup>H NMR spectroscopy which showed it to be exceptionally small, at 14.0 kcal mol<sup>-1</sup>. The observed small inversion barrier has been attributed to conformational constraint imposed by the fused structure. In addition, it was thought that the planar transition state is stabilized by the Ni(ii) porphyrin network that allows the contribution of a 22π-aromatic circuit involving phosphorus lone-pair electrons. Along this postulate, we attempted to engineer diarylphosphine-fused porphyrins with smaller inversion barriers by replacing the fused benzene rings with five-membered heterocyclic rings such as thiophene, benzothiophene, benzofuran, indole, benzothiophene 1,1-dioxide, and thiophene 1,1-dioxide. In that order, the aromatic character of the heterocycle decreases, which leads to increasing contribution of the 22π-aromatic circuit. Actually, the inversion barrier of the phosphorus center becomes smaller in this order and reaches 8.7 kcal mol<sup>-1</sup> for thiophene 1,1-dioxide-fused Ni(ii) porphyrin <b>15</b>, supporting the postulate.
Supplementary Figure 7 from An Epigenetic Genome-Wide Screen Identifies <i>SPINT2</i> as a Novel Tumor Suppressor Gene in Pediatric Medulloblastoma (2023)

Supplementary Figure 7 from An Epigenetic Genome-Wide Screen Identifies &lt;i&gt;SPINT2&lt;/i&gt; as a Novel Tumor Suppressor Gene in Pediatric Medulloblastoma
Gradient Reversal Domain Adaptation Pipeline in Advanced Driver Assistance Systems (2021)

In the latest generation cars, the driver assistance systems (ADAS i.e. Advanced Driving Assistance Systems) contributed to significantly reduce road accidents due to the driver's inexperience or unexpected events. One of the aspects that characterizes ADAS technologies is related to the intelligent monitoring of the driving scenario. Recently, estimation of the visual saliency i.e. the part of the visual scene in which the subject pays more attention (specifically the part whose gaze is focused), has received significant research interests. This work makes further contributions to video saliency research with application on the automotive field. Anyway, often the absence of labeled data for a certain task in automotive field requires the usage of such domain adaptation methods. We propose a new approach to domain adaptation in deep architectures for automotive applications based on the implementation of Gradient Reversal Layer. More in detail, the proposed pipeline enables an intelligent identification and segmentation of the motion salient objects, reconstructing the motion dynamics and the correlated level of driving risk in different scenarios and domains. The performed test results confirmed the effectiveness of the overall proposed pipeline.
Insights into the mechanisms of catalysis and heterotropic regulation of Escherichia coli aspartate transcarbamoylase based upon a structure of the enzyme complexed with the bisubstrate analogue N‐phosphonacetyl‐L‐aspartate at 2.1 Å (1999)

A high-resolution structure of Escherichia coli aspartate transcarbamoylase has been determined to 2.1 Å; resolution in the presence of the bisubstrate analog N-phosphonacetyl-L-aspartate (PALA). The structure was refined to a free R-factor of 23.4% and a working R-factor of 20.3%. The PALA molecule is completely saturated with interactions to side chain and backbone groups in the active site, including two interactions that are contributed from the 80s loop of the adjacent catalytic chain. The charge neutralization of the bound PALA molecule (and presumably the substrates as well) induced by the electrostatic field of the highly positively charged active site is an important factor in the high binding affinity of PALA and must be important for catalysis. The higher-resolution structure reported here departs in a number of ways from the previously determined structure at lower resolution. These modifications include alterations in the backbone conformation of the C-terminal of the catalytic chains, the N- and C-termini of the regulatory chains, and two loops of the regulatory chain. The high-resolution of this structure has allowed a more detailed description of the binding of PALA to the active site of the enzyme and has allowed a detailed model of the tetrahedral intermediate to be constructed. This model becomes the basis of a description of the catalytic mechanism of the transcarbamoylase reaction. The R-structural state of the enzyme-PALA complex is an excellent representation of the form of the enzyme that occurs at the moment in the catalytic cycle when the tetrahedral intermediate is formed. Finally, improved electron density in the N-terminal region of the regulatory chain (residues 1 to 7) has allowed tracing of the entire regulatory chain. The N-terminal segments of the R1 and R6 chains are located in close proximity to each other and to the regulatory site. This portion of the molecule may be involved in the observed asymmetry between the regulatory binding sites as well as in the heterotropic response of the enzyme. Protein 1999;37:729–742. ©1999 Wiley-Liss, Inc.
Evaluating the Efficacy of Coronavirus Disease 2019 Vaccines (2020)

A large number of studies are being conducted to evaluate the efficacy and safety of candidate vaccines against coronavirus disease 2019 (COVID-19). Most phase 3 trials have adopted virologically confirmed symptomatic COVID-19 as the primary efficacy end point, although laboratory-confirmed severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is also of interest. In addition, it is important to evaluate the effect of vaccination on disease severity. To provide a full picture of vaccine efficacy and make efficient use of available data, we propose using SARS-CoV-2 infection, symptomatic COVID-19, and severe COVID-19 as dual or triple primary end points. We demonstrate the advantages of this strategy through realistic simulation studies. Finally, we show how this approach can provide rigorous interim monitoring of the trials and efficient assessment of the durability of vaccine efficacy.
5G IoT Industry Verticals and Network Requirements (2017)

The effective provisioning of industry verticals over the next-to-come 5G systems opens novel business opportunities for telco operators especially when considering the integration of Internet of Things (IoT) devices as enablers of business cases based on remote sensing and control. This chapter highlights the main features of IoT verticals with particular attention on healthcare, smart cities, industry automation and entertainment business cases. The aim of this Chapter is to derive the requirements such IoT verticals pose in terms of design features to be considered in the standardization of 5G systems. This chapter presents the state of the art on the contribution from the research community and standardization bodies to address the 5G design characteristics with particular attention to the features enabling a proper management of IoT-oriented business cases.
ChemInform Abstract: Total Synthesis of (.+‐.)‐20‐Epiapotacamine and Its Conversion into (.+ ‐.)‐Apotacamine by the Polonovski‐Potier Reaction. Part 3. (1995)

Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
Stability of a Cyber-physical Smart Grid System Using Cooperating Invariants (2013)

Cyber-Physical Systems (CPS) consist of computational components interconnected by computer networks that monitor and control switched physical entities interconnected by physical infrastructures. A fundamental challenge in the design and analysis of CPS is the lack of common semantics across the components. We address this challenge by employing a novel approach that composes the correctness of various components instead of their functionality using a conjunction of non-interfering logical invariants. We present a distributed algorithm that uses this approach to adaptively schedule power transfers between nodes in a smart power grid in such a way that the stability of both the computer network and the physical system are maintained. Simulation results demonstrate the necessity and usefulness of our approach in maintaining overall system stability in the presence of uncertainties in the computer network and with limited information about the global state of the system.
Langmuir probe measurements in the TEXTOR Tokamak during ALT-I pump limiter experiments (1987)

Langmuir probes have been used to characterize the edge plasma of the TEXTOR Tokamak and measure the parameters of the plasma incident on the ALT-I pump limiter during ohmic and ICRH heating. Probes mounted directly on the ALT limiter, and a scanning probe located 90 degrees toroidally from the limiter, provide data for the evaluation of pump limiter performance and its effect on the edge plasma. The edge plasma is characterized by density and flux e-folding lengths of about 1.8 cm when ALT is the main limiter. These scrape-off lengths do not vary significantly as ALT is moved between the normal 42-46 cm minor radii, but increase to over 2.2 cm when ALT is inserted to 40 cm. The flux to probes at a fixed position in the limiter shadow varies by less than 25% for core density changes of a factor of five. This suggests that the global particle confinement time, tau p, scales as the core density. Estimates from the probes indicate that tau p is on the order of the energy confinement time, tau E. The edge electron temperature, Te, typically decreases by a factor of two when the core density is raised from 1 to 4*1013 cm3.
Human Heterochromatin Protein 1 Isoforms HP1Hsα and HP1Hsβ Interfere with hTERT-Telomere Interactions and Correlate with Changes in Cell Growth and Response to Ionizing Radiation (2003)

Telomeres are associated with the nuclear matrix and are thought to be heterochromatic. We show here that in human cells the overexpression of green fluorescent protein-tagged heterochromatin protein 1 (GFP-HP1) or nontagged HP1 isoforms HP1(Hsalpha) or HP1(Hsbeta), but not HP1(Hsgamma), results in decreased association of a catalytic unit of telomerase (hTERT) with telomeres. However, reduction of the G overhangs and overall telomere sizes was found in cells overexpressing any of these three proteins. Cells overexpressing HP1(Hsalpha) or HP1(Hsbeta) also display a higher frequency of chromosome end-to-end associations and spontaneous chromosomal damage than the parental cells. None of these effects were observed in cells expressing mutants of GFP-DeltaHP1(Hsalpha), GFP-DeltaHP1(Hsbeta), or GFP-DeltaHP1(Hsgamma) that had their chromodomains deleted. An increase in the cell population doubling time and higher sensitivity to cell killing by ionizing radiation (IR) treatment was also observed for cells overexpressing HP1(Hsalpha) or HP1(Hsbeta). In contrast, cells expressing mutant GFP-DeltaHP1(Hsalpha) or GFP-DeltaHP1(Hsbeta) showed a decrease in population doubling time and decreased sensitivity to IR compared to the parental cells. The effects on cell doubling times were paralleled by effects on tumorigenicity in mice: overexpression of HP1(Hsalpha) or HP1(Hsbeta) suppressed tumorigenicity, whereas expression of mutant HP1(Hsalpha) or HP1(Hsbeta) did not. Collectively, the results show that human cells are exquisitely sensitive to the amount of HP1(Hsalpha) or HP1(Hsbeta) present, as their overexpression influences telomere stability, population doubling time, radioresistance, and tumorigenicity in a mouse xenograft model. In addition, the isoform-specific effects on telomeres reinforce the notion that telomeres are in a heterochromatinized state.
Thresholding technique for accurate analysis of density and geometry in QCT, pQCT and microCT images. (2007)

Computed tomography (CT) is widely used in the assessment of bone parameters in live patients and animals as well as bone samples. Quantitative analysis requires the segmentation of the bone from the surrounding tissue, and most segmentation methods rely on some type of thresholding technique. The aim of this communication is to highlight the influence of threshold selection on various bone parameters and recommend appropriate thresholds. Two types of information are of interest in bone analysis from images: geometric parameters and density parameters. We know from imaging theory that blurring is an inherent byproduct of all imaging methods. Depending on the threshold used for segmentation, the object boundary moves in space due to the sloping edge. It is, thus, critical to select the threshold that creates an object boundary that reflects the actual object size. Similarly, due to blurring, the imaged density shows erroneous values at the object boundaries. Such values must not be included for an accurate representation of the object density. Using a pQCT scanner and a bone phantom with known density and geometry, we show that the thresholds for geometry and density are different. The threshold for accurate geometric segmentation was 49% of the difference of the density between the adjacent tissues. The threshold for accurate density assessment was 95% of the maximum density value of the bone. These specific thresholds are valid only for the scanner tested; however, the principle for selecting the thresholds is valid across scanner platforms and scale of imaging.
Ge-related faceting and segregation during the growth of metastable (GaAs)1−x(Ge2)x alloy layers by metal–organic vapor-phase epitaxy (1999)

( GaAs ) 1−x ( Ge 2 ) x alloy layers, 0&amp;lt;x&amp;lt;0.22, have been grown by metal–organic vapor-phase epitaxy on vicinal (001) GaAs substrates. Transmission electron microscopy revealed pronounced phase separation in these layers, resulting in regions of GaAs-rich zinc-blende and Ge-rich diamond cubic material that appears to lead to substantial band-gap narrowing. For x=0.1 layers, the phase-separated microstructure consisted of intersecting sheets of Ge-rich material on {115}B planes surrounding cells of GaAs-rich material, with little evidence of antiphase boundaries. Atomic force microscopy revealed {115}B surface faceting associated with the phase separation.
Does This Marriage Make Me Look Fat? Marital Quality as a Predictor of Perceptions of Body Weight, Activity Level, and Eating Habits (2013)

Survey data from the RELATE inventory (www.relate-institute.org) was gathered for married couples (N = 374) and was analyzed for effects of marital quality on perceptions of weight as a problem in the marriage, activity level, and eating habits. Results indicate that wife marital quality was positively associated with weight being a problem for wives, while husband marital quality was negatively associated with weight being a problem for both husbands and wives in the relationship. Wife marital quality was also positively associated with husband activity level, while husband marital quality was negatively associated with husband activity level. Implications for clinicians are discussed.
BRCA1 and Prostate Cancer (2001)

The breast cancer susceptibility gene BRCA1 on chromosome 17q21 encodes an 1863 amino acid protein that is important for normal embryonic development. Germline mutations of this gene are linked to a significantly increased lifetime risk for breast and/or ovarian cancer, and recent studies suggest that the same may be true for prostate cancer. Several activities that may contribute to the tumor suppressor function of BRCA1 have been identified via in vitro and experimental animal studies. These include (i) regulation of cell proliferation; (ii) participation in DNA repair/recombination processes related to the maintenance of genomic integrity; (iii) induction of apoptosis in damaged cells; and (iv) regulation of transcription. A second breast cancer susceptibility gene (BRCA2) operates in some of the same molecular pathways as BRCA1, and mutations of this gene predispose to breast and ovarian cancer and probably to other tumor types, including prostate cancer. Finally, recent studies from our laboratory suggest that BRCA1 modulates proliferation, chemosensitivity, repair of DNA strand breaks, apoptosis induction, and expression of certain key cellular regulatory proteins (including BRCA2 and p300) in human prostate cancer cells. These activities are consistent with a putative prostate tumor suppressor function of BRCA1.
A parallelizing compilation method for the map-oriented machine (2002)

The paper introduces a novel parallelizing compilation method for the MoM. The MoM (Map-oriented Machine) is an Xputer architecture featuring multiple data sequencers and "soft ALUs". The compiler accepts C-source, which are restructured and partitioned into structural and sequential code providing parallelism at expression and statement level.
Calcium influxes and mitogen‐activated protein kinase kinase activation mediate ethylene inducing ipomoelin gene expression in sweet potato (2007)

The ipomoelin gene (IPO) was identified to be a wound-inducible gene from Ipomoea batatas, and its expression was stimulated by methyl jasmonate (MeJA) and hydrogen peroxide. IPO protein was also characterized as a defence-related protein, and it is also a carbohydrate-binding protein. In this study, the expression of IPO was used as a molecular probe to study the effects of Ca2+ on the signal transduction of ethylene. A confocal microscope monitored the Ca2+ within cells, and Northern blotting examined IPO expression. The presence of Ca2+ channel blocker, including diltiazem, neomycin or ruthenium red, abolished the increase of cytosolic Ca2+, and reduced the IPO expression in the cells induced by ethylene. Furthermore, both Ca2+ influxes and IPO expression stimulated by ethylene were prohibited in the presence of 10 mm ethylene glycol-bis(2-aminoethyl ether)-N, N, N', N'-tetraacetic acid (EGTA). These results indicated that Ca2+ influxes into the cytosol induced by ethylene are from both apoplast and organelles, and are required for activating IPO expression. However, in the presence of 1 mm EGTA, ethylene can still stimulate IPO expression, but mechanical wounding failed to do it. Therefore, Ca2+ channels in the plasma membrane induced by ethylene have higher affinity to Ca2+ than that stimulated by wounding. Moreover, the addition of A23187, an ionophore, raised cytosolic Ca2+, but was unable to stimulate IPO expression. These findings showed that IPO induction did not solely depend on Ca2+, and Ca2+ elevation in cytosol is necessary but not sufficient for IPO expression. The application of PD98059, a mitogen-activated protein kinase kinase (MAPKK) inhibitor, did not prevent Ca2+ from increasing in the cytosol induced by ethylene, but inhibited the IPO expression stimulated by staurosporine (STA), a protein kinase inhibitor. Conclusively, elevation of cytosolic Ca2+ by ethylene may stimulate protein phosphatase and MAPKK, which finally activates IPO expression.
Demonstration of Safe Termination of Megaampere Relativistic Electron Beams in Tokamaks (2021)

For the first time it is experimentally demonstrated on the JET tokamak that a combination of a low impurity concentration bulk plasma and large magnetohydrodynamic instabilities is able to suppress relativistic electron beams without measurable heat loads onto the plasma facing components. Magnetohydrodynamic simulations of the instability and modeling of the postinstability plasma confirm the prompt loss of runaways and the absence of regeneration during the final current collapse. These surprising findings motivate a new approach to dissipate runaway electrons generated during tokamak plasma disruptions.
Tuned Local Surface Potential of Epoxy Resin Composites by Inorganic Core–Shell Microspheres: Key Roles of the Interface (2019)

Designing and controlling the interface interaction between polymer and filler is a challenge for nanocomposite insulation materials with the enhanced insulating and thermal conductive properties simultaneously. Meanwhile, the roles of the interface in the charge distribution of the composite on the macroscale are well studied. However, the effects of the interface on the nanoscale are not clear. In this work, first, we have demonstrated a method to modify the dielectric constant of composites by introduced air into the core-shell-structured M-SiO<sub>2</sub>@Al<sub>2</sub>O<sub>3</sub> particles. To clarify the electric interfacial region, we use Kelvin probe force microscopy (KPFM) to image with high spatial resolution of the surface charge distribution around an individual M-SiO<sub>2</sub>@Al<sub>2</sub>O<sub>3</sub> particle embedded in the epoxy matrix. We find that the KPFM results of the distinct electric interfacial region are consistent with the finite element simulation. Moreover, the charge accumulation is much easier in the presence of the M-SiO<sub>2</sub>@Al<sub>2</sub>O<sub>3</sub> particles because of the increasing concentration of traps. This work provides significant insight into understanding the intrinsic interfacial behavior in insulating polymeric composites.
Supplementary Table S4 from Identification of Kinase Inhibitor Targets in the Lung Cancer Microenvironment by Chemical and Phosphoproteomics (2023)

&lt;p&gt;Table S4. Comparison of dasatinib and sunitinib targets between NSCLC, leukemia and melanoma cell lines.&lt;/p&gt;