gebhart/patrepeval huggingface dataset:
Glucocorticoid receptor (NR3C1) gene polymorphisms and onset of alcohol abuse in adolescents (2011)

Onset of alcohol use at an early age increases the risk for later alcohol dependence. We investigated the role of the glucocorticoid receptor (GR) gene (NR3C1) in onset of alcohol use and abuse in 14-year-old adolescents (n=4534). Several NR3C1 polymorphisms were associated with onset of alcohol drinking or drunkenness at this age. Strongest associations were observed in females, with one marker (rs244465) remaining significant after correction for multiple testing (P(adj) =0.0067; odds ratio=1.7, for drunkenness). Our data provide the first evidence that GR modulates initiation of alcohol abuse and reveal a polymorphism that might contribute to susceptibility to addiction.
Understanding the Origin of Unusual Stepwise Hydrogenation Kinetics in the Synthesis of the 3-(4-Fluorophenyl)morpholine Moiety of NK1 Receptor Antagonist Aprepitant (2005)

An efficient and highly stereoselective one-pot Grignard addition/hydrogenation procedure is a key step in the synthesis of the NK1 receptor antagonist aprepitant. The critical influence of pH on the nature and stability of the intermediate Grignard adducts, along with their reactivity in the hydrogenation reaction, is described. The observation of a defluorinated impurity under hydrogen-starved conditions led to mechanistic studies that revealed unusual kinetics in the hydrogenation reaction. Detailed analysis of the kinetic profiles under hydrogen-starved conditions indicated the two steps of the reaction, debenzylation of the Grignard adducts and reduction of the incipient imine, occurred in near perfect stepwise fashion wherein the debenzylation reaction was essentially complete before any imine reduction took place. Under hydrogen-saturated conditions the inhibition of the imine reduction was less complete, but the partial buildup of reactive imine intermediate led to a dramatic spike in reaction rate toward the end of reaction. Possible mechanistic rationales to explain these observation are discussed.
Aggregation and Solubility of a Model Conjugated Donor–Acceptor Polymer (2018)

In conjugated polymers, solution-phase structure and aggregation exert a strong influence on device morphology and performance, making understanding solubility crucial for rational design. Using atomistic molecular dynamics (MD) and free-energy sampling algorithms, we examine the aggregation and solubility of the polymer PTB7, studying how side-chain structure can be modified to control aggregation. We demonstrate that free-energy sampling can be used to effectively screen polymer solubility in a variety of solvents but that solubility parameters derived from MD are not predictive. We then study the aggregation of variants of PTB7 including those with linear (octyl), branched (2-ethylhexyl), and cleaved (methyl) side chains, in a selection of explicit solvents and additives. Energetic analysis demonstrates that while side chains do disrupt polymer backbone stacking, solvent exclusion is a critical factor controlling polymer solubility.
Rapid recipe formulation for plasma etching of new materials (2016)

A fast and inexpensive scheme for etch rate prediction using flexible continuum models and Bayesian statistics is demonstrated. Bulk etch rates of MgO are predicted using a steady-state model with volume-averaged plasma parameters and classical Langmuir surface kinetics. Plasma particle and surface kinetics are modeled within a global plasma framework using single component Metropolis Hastings methods and limited data. The accuracy of these predictions is evaluated with synthetic and experimental etch rate data for magnesium oxide in an ICP-RIE system. This approach is compared and superior to factorial models generated from JMP, a software package frequently employed for recipe creation and optimization.
SUNDAE: Small Universal Deterministic Authenticated Encryption for the Internet of Things (2018)

Lightweight cryptography was developed in response to the increasing need to secure devices for the Internet of Things. After significant research effort, many new block ciphers have been designed targeting lightweight settings, optimizing efficiency metrics which conventional block ciphers did not. However, block ciphers must be used in modes of operation to achieve more advanced security goals such as data confidentiality and authenticity, a research area given relatively little attention in the lightweight setting. We introduce a new authenticated encryption (AE) mode of operation, SUNDAE, specially targeted for constrained environments. SUNDAE is smaller than other known lightweight modes in implementation area, such as CLOC, JAMBU, and COFB, however unlike these modes, SUNDAE is designed as a deterministic authenticated encryption (DAE) scheme, meaning it provides maximal security in settings where proper randomness is hard to generate, or secure storage must be minimized due to expense. Unlike other DAE schemes, such as GCM-SIV, SUNDAE can be implemented efficiently on both constrained devices, as well as the servers communicating with those devices. We prove SUNDAE secure relative to its underlying block cipher, and provide an extensive implementation study, with results in both software and hardware, demonstrating that SUNDAE offers improved compactness and power consumption in hardware compared to other lightweight AE modes, while simultaneously offering comparable performance to GCM-SIV on parallel high-end platforms.
Charge-State Tuning of Single SnV Centers in Diamond (2020)

Tin-vacancy (SnV) and other group-IV vacancy centers in diamond (SiV, GeV, and PbV) are intensively studied as promising alternatives to the nitrogen-vacancy (NV) center for quantum-based applications. The knowledge and the control of their charge state are therefore major issues. Here, using p-i-p planar junctions, we explore the charge states of implanted single SnV centers. We find two classes of centers, emitting either at 620 nm (SnV–) or at 646.8 nm but not both. We demonstrate the active and reversible tuning of individual SnV– centers. However, unlike the NV centers, which we tune reversibly and continuously between NV– (638 nm), NV0 (575 nm), and NV+ (dark) states, the two kinds of SnV centers do not tune from one to the other. These findings indicate that the 646.8 nm line is likely owing to another Sn-related defect rather than to the neutral charge state of the split vacancy SnV defect along the ⟨111⟩ axis. Furthermore, p-i-p structures can be used efficiently to induce a tunable band bending, stabilize SnV– and NV– states, and explore the charge-state transition energies of many defect centers.
ChemInform Abstract: Radical Mediated C—H Functionalization of 3,6‐Dichloropyridazine: Efficient Access to Novel Tetrahydropyridopyridazines. (2015)

Abstract The cyclization of chloride (IIIc), obtained via radical mediated C‐H functionalization of 3,6‐dichloropyridazine, with various amines (IV) leads to a series of tetrahydropyridopyridazines (V) in 36‐62% yields.
Design of a Hairpin Polyamide, ZT65B, for Targeting the Inverted CCAAT Box (ICB) Site in the Multidrug Resistant (MDR1) Gene (2005)

A novel hairpin polyamide, ZT65B, containing a 3-methylpicolinate moiety was designed to target the inverted CCAAT box (ICB) of the human multidrug resistance 1 gene (MDR1) promoter. Binding of nuclear factor-Y (NF-Y) to the ICB site upregulates MDR1 gene expression and is, therefore, a good target for anticancer therapeutic agents. However, it is important to distinguish amongst different promoter ICB sites so that only specific genes will be affected. All ICB sites have the same sequence but they differ in the sequence of the flanking base pairs, which can be exploited in the design of sequence-specific polyamides. To test this hypothesis, ten ICB-containing DNA hairpins were designed with different flanking base pairs; the sequences ICBa and ICBb were similar to the 3'-ICB site of MDR1 (TGGCT). Thermal-denaturation studies showed that ZT65B effectively targeted ICBa and ICBb (DeltaTM=6.5 and 7.0 degrees C) in preference to the other DNA hairpins (<3.5 degrees C), with the exception of ICBc (5.0 degrees C). DNase I-footprinting assays were carried out with the topoisomerase IIalpha-promoter sequence, which contains five ICB sites; of these, ICB1 and ICB5 are similar to the ICB site of MDR1. ZT65B was found to selectively bind ICB1 and ICB5; footprints were not observed with ICB2, ICB3, or ICB4. A strong, positive induced ligand band at 325 nm in CD studies confirmed that ZT65B binds in the DNA minor groove. The selectivity of ZT65B binding to hairpins that contained the MDR1 ICB site compared to one that did not (ICBd) was confirmed by surface-plasmon studies, and equilibrium constants of 5x10(6)-1x10(7) and 4.6x10(5) M-1 were obtained with ICB1, ICB5,and ICB2 respectively. ZT65B and the previously published JH37 (J. A. Henry, et al. Biochemistry 2004, 43, 12 249-12 257) serve as prototypes for the design of novel polyamides. These can be used to specifically target the subset of ubiquitous gene elements known as ICBs, and thereby affect the expression of one or a few proteins.
ON-LINE MEASUREMENT OF THE MICROBIAL IMPACTS ON THE GERMINATION OF BARLEY DURING MALTING (1998)

During germination, the metabolic activity of sterile barley was more pronounced than the activity of barley contaminated by its endogenous microbial population. CO2 and heat production profiles showed higher peak values when microbial activity was eliminated. Moreover, the maxima in the profiles appeared sooner than with barley in the presence of its natural microflora. More intensive growth of the acrospire was observed with sterile barley and a malt was obtained with a higher and more homogeneous modification. Reverse effects were noticed when sterile barley was inoculated with an Erwinia sp. strain and germination was evaluated. The results provide clear evidence for the strong interaction between microbial and plant metabolism, even for non dormant and non water sensitive barley. The ratio of CO2 production to heat production levels was a useful tool for on-line monitoring of microbial activity during germination. In this way, the effects of the microbial activity can be taken into account in the development of a more effective control of the malting process. All experiments were performed using a specially designed solid-state reactor.
Transgenic Rescue of Enamel Phenotype in Ambn Null Mice (2010)

Ameloblastin null mice fail to make an enamel layer, but the defects could be due to an absence of functional ameloblastin or to the secretion of a potentially toxic mutant ameloblastin. We hypothesized that the enamel phenotype could be rescued by the transgenic expression of normal ameloblastin in Ambn mutant mice. We established and analyzed 5 transgenic lines that expressed ameloblastin from the amelogenin (AmelX) promoter and identified transgenic lines that express virtually no transgene, slightly less than normal (Tg+), somewhat higher than normal (Tg++), and much higher than normal (Tg+++) levels of ameloblastin. All lines expressing detectable levels of ameloblastin at least partially recovered the enamel phenotype. When ameloblastin expression was only somewhat higher than normal, the enamel covering the molars and incisors was of normal thickness, had clearly defined rod and interrod enamel, and held up well in function. We conclude that ameloblastin is essential for dental enamel formation.
Fluorescence Anisotropy and Crystal Structure of Individual Semiconductor Nanocrystals (2003)

We investigate the polarization state of the fluorescence emission of individual CdSe/ZnS nanocrystals and try to establish a correlation with their crystallographic properties. The crystallinity and orientation of the particles are examined by transmission electron microscopy (TEM). These micrographs are compared with simulated TEM images. The polarization of the fluorescence light is investigated with a method in which the orientation of the transition dipole can be determined within seconds even though the fluorescence shows strong intensity fluctuations. The results show that even spherical particles emit elliptically polarized light, which can in principle be explained by a 2D transition dipole (“bright plane”). For a few particles, we could directly compare the polarization state with the crystallographic structure of the same nanocrystals. The findings reveal that a well-defined polarization state can even be observed for particles with stacking faults and polycrystalline nanocrystals.
Preparation and characterization of two unsubstituted hydrazido(1-) complexes, W(.eta.5-C5Me5)Me4(.eta.2-NHNH2) and [W(.eta.5-C5Me5)Me3(.eta.2NHNH2)]+[SO3CF3]- (1988)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPreparation and characterization of two unsubstituted hydrazido(1-) complexes, W(.eta.5-C5Me5)Me4(.eta.2-NHNH2) and [W(.eta.5-C5Me5)Me3(.eta.2NHNH2)]+[SO3CF3]-Richard R. Schrock, A. H. Liu, M. B. O'Regan, W. C. Finch, and J. F. PayackCite this: Inorg. Chem. 1988, 27, 20, 3574–3583Publication Date (Print):October 1, 1988Publication History Published online1 May 2002Published inissue 1 October 1988https://doi.org/10.1021/ic00293a027Request reuse permissionsArticle Views291Altmetric-Citations32LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (1 MB) Get e-AlertscloseSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts
Targeting Rac1 Signaling Inhibits Streptococcal M1 Protein-Induced CXC Chemokine Formation, Neutrophil Infiltration and Lung Injury (2013)

Infections with Streptococcus pyogenes exhibit a wide spectrum of infections ranging from mild pharyngitis to severe Streptococcal toxic shock syndrome (STSS). The M1 serotype of Streptococcus pyogenes is most commonly associated with STSS. In the present study, we hypothesized that Rac1 signaling might regulate M1 protein-induced lung injury. We studied the effect of a Rac1 inhibitor (NSC23766) on M1 protein-provoked pulmonary injury. Male C57BL/6 mice received NSC23766 prior to M1 protein challenge. Bronchoalveolar fluid and lung tissue were harvested for quantification of neutrophil recruitment, edema and CXC chemokine formation. Neutrophil expression of Mac-1 was quantified by use of flow cytometry. Quantitative RT-PCR was used to determine gene expression of CXC chemokines in alveolar macrophages. Treatment with NSC23766 decreased M1 protein-induced neutrophil infiltration, edema formation and tissue injury in the lung. M1 protein challenge markedly enhanced Mac-1 expression on neutrophils and CXC chemokine levels in the lung. Inhibition of Rac1 activity had no effect on M1 protein-induced expression of Mac-1 on neutrophils. However, Rac1 inhibition markedly decreased M1 protein-evoked formation of CXC chemokines in the lung. Moreover, NSC23766 completely inhibited M1 protein-provoked gene expression of CXC chemokines in alveolar macrophages. We conclude that these novel results suggest that Rac1 signaling is a significant regulator of neutrophil infiltration and CXC chemokine production in the lung. Thus, targeting Rac1 activity might be a potent strategy to attenuate streptococcal M1 protein-triggered acute lung damage.
Radiation from an Array of Transducers on a Finite Cylinder (1972)

It is difficult to obtain valid solutions for a large finite cylindrical array using the Helmholtz integral or source-density formulations because of the density of the eigenfrequencies of the interior of the body. Near these eigenfrequencies, it is difficult to obtain valid solutions. If a hole is drilled through the cylinder, the interior eigenfrequencies of the resulting finite annular cylinder can easily be found. If the hole is large enough so that the resulting wall thickness is less than a half wavelength, then there will be no eigenfrequencies below the sonar frequency and the eigenfrequency problem is avoided. An example is given showing that this hole has negligible effects on the radiated pattern. Beam patterns for an array of six bands on a finite annular cylinder three wavelengths high, 10 wavelengths in diameter, and 14 wavelength in wall thickness are compared with patterns for the same array on an infinite cylinder, for various depression angles. The finite and infinite cylinder patterns looked much alike, with diffraction oscillations added. The diffraction oscillations were seen on the main lobe only for depression angles deeper than 30°.
2D materials: molecular design and engineering perspectives (2019)

Guest Editors Deep Jariwala and Mark Hersam introduce this themed collection showcasing the latest research leveraging principles of surface, physical, and covalent chemistry to modify the properties of 2D materials and guide the understanding of charge and energy transfer across mixed-dimensional heterointerfaces to enable enhanced performance or distinct functionality in emerging applications.
Compression Resin Transfer Molding (C-RTM) Simulation Using a Coupled Fluid-solid Approach (2017)

Composite materials are being used at an increasing rate in the automotive industry due to their superior mechanical properties at low densities leading to lightweight components. Continuing this trend requires the identification of manufacturing processes for these components that have short cycle times along with delivering reproducible parts. The modeling of these processes is essential in order to prevent the excessive experimentation currently required to develop the process parameters. One of the manufacturing processes currently under consideration is compression resin transfer molding (C-RTM). Recently, General Motors and ESI, NA Group have been working together in developing a state of the art computational tool for process simulation of composites in a project supported by the Department of Energy (DOE). This section of work on the development and validation of a simulation tool for the CRTM process is under the broad scope of the above DOE project. Current development for C-RTM simulation introduces two new technologies embedded into the current PAM-RTM solver: - Fluid-Solid mechanics coupling to determine the preform deformations during the compression-injection process, and - An Inter-Penetrating Mesh providing the ability to handle the vanishing gap during the closing of the mold. This paper will focus on the development and validation of the proposed simulation software using resin flow experiments in a truncated pyramid tool manufactured at General Motors Research and Development Labs.
Real-time image processing and fusion for a new high-speed dual-band infrared camera (2007)

A dual-band infrared camera system based on a dual-band quantum well infrared photodetector (QWIP) has been developed for acquiring images from both the mid-wavelength (MWIR) and long-wavelength (LWIR) infrared spectral band. The system delivers exactly pixel-registered simultaneously acquired images. It has the advantage that appropriate signal and image processing permit to exploit differences in the characteristics of those bands. Thus, the camera reveals more information than a single-band camera. It helps distinguishing between targets and decoys and has the ability to defeat many IR countermeasures such as smoke, camouflage and flares. Furthermore, the system permits to identify materials (e.g. glass, asphalt, slate, etc.), to distinguish sun reflections from hot objects and to visualize hot exhaust gases. Furthermore, dedicated software for processing and exploitation in real-time extends the application domain of the camera system. One component corrects the images and allows for overlays with complementary colors such that differences become apparent. Another software component aims at a robust estimation of transformation parameters of consecutive images in the image stream for image registration purposes. This feature stabilizes the images also under rugged conditions and it allows for the automatic stitching of the image stream to construct large mosaic images. Mosaic images facilitate the inspection of large objects and scenarios and create a better overview for human observers. In addition, image based MTI (moving target indication) also for the case of a moving camera is under development. This component aims at surveillance applications and could also be used for camouflage assessment of moving targets.
Preparation of Novel Heteroisoindoles from Nitropyridines and Nitropyridones. (2003)

Abstract For Abstract see ChemInform Abstract in Full Text.
Calpain inhibitor nanocrystals prepared using Nano Spray Dryer B-90 (2012)

The Nano Spray Dryer B-90 offers a new, simple, and alternative approach for the production of drug nanocrystals. Among attractive drugs, calpain inhibitor that inhibits programmed cell death 'apoptosis' is a candidate for curing apoptosis-mediated intractable diseases such as Alzheimer's disease and Parkinson's disease. In this study, the preparation of calpain inhibitor nanocrystals using Nano Spray Dryer B-90 was demonstrated. The particle sizes were controlled by means of selecting mesh aperture sizes. The obtained average particle sizes were in the range of around 300 nm to submicron meter.
CD4+CD25+ Treg regulate the contribution of CD8+ T‐cell subsets in repopulation of the lymphopenic environment (2010)

Peripheral T-cell expansion is of major relevance for immune function after lymphopenia. In order to promote regeneration, the process should result in a peripheral T-cell pool with a similar subpopulation structure as before lymphopenia. We investigated the repopulation of the CD8(+) central-memory T cells (T(CM) ) and effector-memory T cells (T(EM)) pools after adoptive transfer of sorted CD8(+) T cells from naïve, T(CM) and T(EM) subsets into T-cell-deficient hosts. We show that the initial kinetics of expansion are distinct for each subset and that the contribution to the repopulation of the CD8(+) T-cell pool by the progeny of each subset is not a mere function of its initial expansion. We demonstrate that CD4(+) CD25(+) Treg play a major role in the repopulation of the CD8(+) T-cell pool and that CD8(+) T-cell subsets impact on each other. In the absence of CD4(+) CD25(+) Treg, a small fraction of naïve CD8(+) T cells strongly proliferates, correlating with further expansion and differentiation of co-expanding CD8(+) T cells. CD4(+) CD25(+) Treg suppress these responses and lead to controlled repopulation, contributing decisively to the maintenance of recovered T(CM) and T(EM) fractions, and leading to repopulation of each pool with progeny of its own kind.