gebhart/patrepeval huggingface dataset:
Computer-assisted mechanistic evaluation of organic reactions. 13. A general treatment of nucleophilic chemistry (1987)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTComputer-assisted mechanistic evaluation of organic reactions. 13. A general treatment of nucleophilic chemistryPascal Metivier, Alan J. Gushurst, and William L. JorgensenCite this: J. Org. Chem. 1987, 52, 17, 3724–3738Publication Date (Print):August 1, 1987Publication History Published online1 May 2002Published inissue 1 August 1987https://pubs.acs.org/doi/10.1021/jo00226a003https://doi.org/10.1021/jo00226a003research-articleACS PublicationsRequest reuse permissionsArticle Views155Altmetric-Citations11LEARN 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 InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
CORRELATION OF PATHOLOGIC FEATURES IN SPECTRAL DOMAIN OPTICAL COHERENCE TOMOGRAPHY WITH CONVENTIONAL RETINAL STUDIES (2008)

In this pilot AMD study, pathologic features within SDOCT scans were transferred into two-dimensional en face projections, enabling researchers to correlate lateral extent of pathologic features from SDOCT with conventional studies. This integration of SDOCT with other retinal studies is promising and will be useful to study the relationship between local OCT morphology and other parameters of retinal disease or function.
A History and Evolution of Laparoscopic Nephrectomy: Perspectives From the Past and Future Directions in the Surgical Management of Renal Tumors (2011)

June 25, 2010 marks the twentieth anniversary of the first clinical laparoscopic nephrectomy. Since the advent of this procedure a paradigm shift toward minimally invasive options for urological surgery has been witnessed, resulting in rapid technological innovations and improved patient outcomes. A history of the minimally invasive surgical management of renal masses is presented with a focus on laparoscopic nephrectomy.
StructureâFunction Analysis of Urotensin II and Its Use in the Construction of a LigandâReceptor Working Model (2002)

The salient structural features of urotensin II (U II) required for stimulation of its G-protein-coupled receptor were obtained from biological evaluation of synthetic derivatives of U II. This approach led to a plausible U-II–receptor complex (see picture), which inspired the installation of nonnatural amino acids in place of key residues. Notably, replacement of tyrosine with (2-naphthyl)-L-alanine resulted in a sixfold potency improvement compared to U II. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2002/z18301_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
Modification and Properties of Cellulose Nonwoven Fabric—Multifunctional Mulching Material for Agricultural Applications (2021)

The paper describes a method of modifying a commercial viscose nonwoven fabric and its use as a modern mulching material in agriculture. The conducted research confirmed that the proposed modification of the viscose nonwoven fabric could be successfully used as a multipurpose and, above all, completely biodegradable nonwoven crop cover, which will eliminate the problem of disposal after the harvest period. Modified cellulose nonwoven fabric was obtained by staining with NB-BT helion brown, then padding with potassium nitrate (KNO<sub>3</sub>) solution (used as a fertilizer) and finally coating with polylactide (PLA) solution. The characterisation of the nonwoven fabric included structural analysis, physicochemical properties and mechanical tests. The modified cellulose nonwovens were used in the tunnel cultivation of tomatoes as a heat-retardant, water-absorbing, antiweed mulching material that prevents soil infestation and slowly releases fertilizers.
ChemInform Abstract: Synthesis and Spectroscopic Studies of Some Novel Quinoline Derivatives. (1993)

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.
Figure S2 from Oral IRAK-4 Inhibitor CA-4948 Is Blood-Brain Barrier Penetrant and Has Single-Agent Activity against CNS Lymphoma and Melanoma Brain Metastases (2023)

&lt;p&gt;Supplemental Figure 2. CA-4948 affinity for murine IRAK-4.&lt;/p&gt;
Influence of photoperiod response on the expression of cold hardiness in wheat and barley (2000)

Vernalization and photoperiod requirements regulate the timing of the vegetative/reproductive transition in plants. Cereals adapted to cold winter climates regulate this developmental transition mainly through vernalization requirements, which delay transition from the vegetative to the reproductive growth stage. Recent research indicates that vernalization requirements also influence the expression of low-temperature (LT) tolerance genes in cereals exposed to acclimating temperatures. The objective of the present study was to determine if LT tolerance expression was also developmentally regulated by photoperiod response. The nonhardy, short day (SD) sensitive, wheat (Triticum aestivum L. em Thell) cultivar AC Minto, the LT tolerant, highly SD sensitive barley (Hordeum vulgare L.) cultivar Dicktoo, and a barley selection with very low sensitivity to SD were subjected to 8-h (SD) and 20-h (LD) days at cold acclimating temperatures over a period of 98 d. Final leaf number (FLN) was used to measure photoperiod sensitivity and determine the vegetative/reproductive transition point. The LT tolerance of the less SD sensitive barley genotype was similar for LD and SD treatments. In contrast, a delay in the transition from the vegetative to the reproductive stage in AC Minto and Dicktoo grown under SD resulted in an increased level and/or longer retention of LT tolerance. These results support the hypothesis that not only the level, but also the duration of gene expression determines the degree of LT tolerance in cereals. Consequently, any factor that lengthens the vegetative stage, such as vernalization or photoperiod sensitivity, also increases the duration of expression of LT tolerance genes. Key words: Triticum aestivum L., Hordeum vulgare L., low-temperature tolerance, photoperiod, developmental regulation
Quantification of Efficiency Losses Due to Mobile Ions in Perovskite Solar Cells via Fast Hysteresis Measurements (2021)

Perovskite semiconductors differ from most inorganic and organic semiconductors due to the presence of mobile ions in the material. Although the phenomenon is intensively investigated, important questions such as the exact impact of the mobile ions on the steady‐state power conversion efficiency (PCE) and stability remain. Herein, a simple method is proposed to estimate the efficiency loss due to mobile ions via “fast‐hysteresis” measurements by preventing the perturbation of mobile ions out of their equilibrium position at fast scan speeds (1000 V s −1 ). The “ion‐free” PCE is between 1% and 3% higher than the steady‐state PCE, demonstrating the importance of ion‐induced losses, even in cells with low levels of hysteresis at typical scan speeds (100 mV s −1 ). The hysteresis over many orders of magnitude in scan speed provides important information on the effective ion diffusion constant from the peak hysteresis position. The fast‐hysteresis measurements are corroborated by transient charge extraction and capacitance measurements and numerical simulations, which confirm the experimental findings and provide important insights into the charge carrier dynamics. The proposed method to quantify PCE losses due to field screening induced by mobile ions clarifies several important experimental observations and opens up a large range of future experiments.
Profiling Humoral Immune Responses to Clostridium difficile-Specific Antigens by Protein Microarray Analysis (2015)

Clostridium difficile is an anaerobic, Gram-positive, and spore-forming bacterium that is the leading worldwide infective cause of hospital-acquired and antibiotic-associated diarrhea. Several studies have reported associations between humoral immunity and the clinical course of C. difficile infection (CDI). Host humoral immune responses are determined using conventional enzyme-linked immunosorbent assay (ELISA) techniques. Herein, we report the first use of a novel protein microarray assay to determine systemic IgG antibody responses against a panel of highly purified C. difficile-specific antigens, including native toxins A and B (TcdA and TcdB, respectively), recombinant fragments of toxins A and B (TxA4 and TxB4, respectively), ribotype-specific surface layer proteins (SLPs; 001, 002, 027), and control proteins (tetanus toxoid and Candida albicans). Microarrays were probed with sera from a total of 327 individuals with CDI, cystic fibrosis without diarrhea, and healthy controls. For all antigens, precision profiles demonstrated <10% coefficient of variation (CV). Significant correlation was observed between microarray and ELISA in the quantification of antitoxin A and antitoxin B IgG. These results indicate that microarray is a suitable assay for defining humoral immune responses to C. difficile protein antigens and may have potential advantages in throughput, convenience, and cost.
Uniform Pressure Electromagnetic Actuator – An Innovative Tool for Magnetic Pulse Welding (2014)

The uniform pressure electromagnetic actuator (UPEA) is an innovative tool design for electromagnetic forming applications. In this article its suitability for magnetic pulse welding is demonstrated. To facilitate the process design, a simple mathematical model based on analytical equations describing the electromagnetic behavior of the system and the mechanical behavior of the workpieces under impulse loads is presented in this manuscript. The goal of the model is to predict the workpiece velocity considering the input energy, equipment and setup characteristics as well as mechanical properties of the workpiece. To validate the model, experimental analyses with aluminum-to-aluminum joints were conducted.
MR-guided adaptive focusing of therapeutic ultrasound beams in the human head (2012)

The proposed technique achieved near optimal focusing in an intact human head for the first time. These findings confirm the strong potential of energy-based adaptive focusing of transcranial ultrasonic beams for clinical applications.
History of the SPIE Medical Imaging Digital Pathology Conference (2022)

The term "digital pathology" (DP) broadly refers to the process of digitizing glass whole-slide images (WSIs) using a digital whole-slide scanner as these WSIs are also used to render a diagnosis. Artificial intelligence (AI), on the other hand, is broadly defined as the application of machine-based algorithms to make a prediction, just like an intelligent human who has access to the necessary knowledge to make said prediction. Deep learning is a specific type of AI that has become very popular for the analysis and interpretation of DP images over the last decade because of the recent increase in computational power and advancements in whole-slide scanning. AI-enabled DP analysis of routine hematoxylin and eosin-stained tissues has shown increasing utility in characterizing complex tissue architecture to render disease diagnoses, prognoses, and predicting therapeutic response. A PubMed search for "digital pathology" yielded 310 hits in articles published in 2020; for those published in 2010, the same search yielded only 12 hits. The Digital Pathology Conference was initiated in 2011 by the authors (Drs. Madabhushi and Gurcan), two early pioneers in computational pathology, in anticipation of the expected explosion of research and clinical interest in this space.
ChemInform Abstract: Envirocat EPZG Catalyzed Methoxymethylation of Alcohols. (1996)

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.
On the First Polyarsenic Organic Compound from Nature: Arsenicin A from the New Caledonian Marine Sponge Echinochalina bargibanti (2006)

Reported here is the first polyarsenic compound ever found in nature. Denominated arsenicin A, it was isolated along a bioassay-guided fractionation of the organic extract of the poecilosclerid sponge Echinochalina bargibanti collected from the north-eastern coast of New Caledonia. In defining an adamantine-type polyarsenic structure for this compound, deceptively simple NMR spectra were complemented by extensive mass spectral analysis. However, it was only the synthesis of a model compound that provided the basis to discriminate structure 4 from other spectrally compatible structures for arsenicin A; to this end, a comparative ab initio simulation of IR spectra for the natural and the synthetic compounds was decisive. Arsenicin A is endowed with potent bactericidal and fungicidal activities on human pathogenic strains. All this may revive pharmacological interest in arsenic compounds while prompting us to rethink the arsenic cycle in nature.
An EXAFS, X-ray Diffraction, and Electrochemical Investigation of 1-Alkyl-3-methylimidazolium Salts of [{UO2(NO3)2}2(µ4-C2O4)]2- (2005)

The structure of the 1-alkyl-3-methylimidazolium salts of the dinuclear μ4-(O,O,O',O'-ethane-1,2-dioato)-bis[bis(nitrato-O,O)dioxouranate(VI)] anion have been investigated using single crystal X-ray crystallography. In addition, EXAFS and electrochemical studies have been performed on the [C4mim]+ salt which is formed following the oxidative dissolution of uranium(IV) oxide in [C4mim][NO3]. EXAFS analysis of the solution following UO2 dissolution indicates a mixture of uranyl nitrate and µ4-(O,O,O',O'-ethane-1,2-dioato)-bis[bis(nitrato-O,O)dioxouranate(VI)] anions are formed.
Real-time Measurements of Complex Transition Metal Oxide Nanostructure Growth (Year 3 - Final Technical Report-GaTech-MIT) (2022)

The project, a collaboration between the Ross Lab at MIT and the Filler Lab at Georgia Tech, aimed to combine in situ microscopy and spectroscopy measurements to answer fundamental questions about the physics and chemistry governing the bottom-up vapor-solid-liquid (VLS) growth of one-dimensional (1-D) functional oxides. This work supported one PhD student and 1 postdoc. One paper has been published and 5 others are in preparation. To date, this work has been presented at 5 conferences.
Rotational spectra, dipole moment, and structure of the SiF4–NH3 dimer (1992)

Rotational spectra of several isotopic species of the SiF4–NH3 dimer were obtained with the Mark II Flygare–Balle FT-MW spectrometer. This is the first determination of the gas phase structure of a penta-coordinated silicon. The spectra indicate a symmetric top, trigonal bipyramid SiF3N structure with the lone electron pair of the NH3 pointed at one face of the SiF4 and the three equatorial F’s splayed significantly away from the N. The ∠Fax–Si–Feq is about 12° less than tetrahedral. The Si–N distance is determined to be 2.090 Å. The experimental results are in excellent agreement with the SiF4 deformation predicted by the ab initio calculations of Rossi and Jasinski [Chem. Phys. Lett. 169, 399 (1990)]. The measured dipole moment is 5.61 D, an enormous enhancement compared to the sum of the monomer moments, 1.47 D. The increase of 4.14 D is due largely to the geometric distortion of the tetrahedral SiF4 molecule upon dimer formation, demonstrating that the Si–F bond is much more ionic than covalent. If the charge is simply partitioned between Si and F so as to obtain a moment of 4.14 D, the Si has a charge of +3.52 and each F, −0.88. This conclusion is consistent with recent applications of the atoms-in-molecules charge partition methodology developed by Bader and co-workers.
WrAP: Managing Byte-Addressable Persistent Memory (2012)

Advances in memory technology are promising the availability of byte-addressable persistent memory as an integral component of&#13;\nfuture computing platforms. This change has significant implications for software that has traditionally made a sharp distinction&#13;\nbetween durable and volatile storage. In this paper we describe a software-hardware architecture for persistent memory that provides atomicity and durability while simultaneously ensuring that fast paths through the cache, DRAM, and persistent memory layers are not slowed down, by burdensome buffering or double-copying requirements.
Interrelationship Between Adenylate Cyclase Activity, Adenosine 3′:5′ Cyclic Monophosphate Phosphodiesterase Activity, Adenosine 3′:5′ Cyclic Monophosphate Levels, and Growth of Cells in Culture (1973)

To investigate how cell population density influences the intracellular concentration of cyclic AMP we have measured adenylate cyclase and cyclic AMP phosphodiesterase activities and cyclic AMP levels at various stages of cell density in normal rat-kidney (NRK) cells, which exhibit contact-inhibition of growth, and in normal chick-embryo fibroblasts (CEF), which do not show contact inhibition of growth under our conditions. Until NRK cells reach confluency, both activities increase with increasing cell population and cyclic AMP levels are low. As NRK cells reach confluency, cyclic AMP phosphodiesterase activity decreases somewhat whereas adenylate cyclase activity continues to rise. This increase in synthetic ability is accompanied by the increase in cyclic AMP levels which occurs in these cells at confluency. In CEF grown in 5% serum where density-dependent inhibition of growth is not observed, both adenylate cyclase and cyclic AMP phosphodiesterase activities increase proportionately with increasing cell population density. No significant alteration occurs in the ratio between these two enzyme activities and no change is observed in cyclic AMP levels. The NaF-stimulated activity in NRK cells increases with increasing cell density until the cells reach confluency; thereafter the NaF-stimulated activity remains constant. In contrast, the NaF-stimulated activity observed in CEF does not vary appreciably between light and heavy density. The observed changes in the enzymes of cyclic AMP metabolism accurately reflect the changes in cyclic AMP concentration as a function of cell population density. The data indicate that these two enzyme activities respond to increasing cell density to elicit a rise in intracellular cyclic AMP levels. The elevated cyclic AMP levels are thought to be involved in the regulation of cellular growth rate and the mediation of contact inhibition of growth.
ChemInform Abstract: Crystal Structure of Metastable ϰ‐CeZrO4 Phase Possessing an Ordered Arrangement of Ce and Zr Ions. (2001)

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.
Dishevelled has a YAP nuclear export function in a tumor suppressor context-dependent manner (2018)

Phosphorylation-dependent YAP translocation is a well-known intracellular mechanism of the Hippo pathway; however, the molecular effectors governing YAP cytoplasmic translocation remains undefined. Recent findings indicate that oncogenic YAP paradoxically suppresses Wnt activity. Here, we show that Wnt scaffolding protein Dishevelled (DVL) is responsible for cytosolic translocation of phosphorylated YAP. Mutational inactivation of the nuclear export signal embedded in DVL leads to nuclear YAP retention, with an increase in TEAD transcriptional activity. DVL is also required for YAP subcellular localization induced by E-cadherin, α-catenin, or AMPK activation. Importantly, the nuclear-cytoplasmic trafficking is dependent on the p53-Lats2 or LKB1-AMPK tumor suppressor axes, which determine YAP phosphorylation status. In vivo and clinical data support that the loss of p53 or LKB1 relieves DVL-linked reciprocal inhibition between the Wnt and nuclear YAP activity. Our observations provide mechanistic insights into controlled proliferation coupled with epithelial polarity during development and human cancer.
A theoretical study of catalytic hydration reactions of ethylene (2000)

The hydration reaction of ethylene, C2H4+H2O → C2H5OH, catalyzed by oxoacids (H3PO4, H2SO4, and HClO4) and metal cations (B3+, Al3+, Sc3+, Ga3+, La3+, Be2+, Mg2+, Ca2+, Zn2+, and Sr2+) are studied systematically by density functional theory with a BLYP functional. The reaction profiles of the main reaction and some side reactions, such as ester formation, dimerization of ethylene, and dehydrogenation of ethanol, have been determined with a variety of catalysts. In each case, the intermediate states, the transition states, and their energetics are calculated. Metal cations react more efficiently for the main reaction than oxoacids, but they also make the dehydrogenation reaction active. While the dimerization reaction is strongly affected by the acidity of the catalyst, both the acidity and basicity of the catalyst are important for the dehydrogenation reaction. Efficient formation of ethanol from ethylene over a catalyst is suggested. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1292–1304, 2000
Interconnect Solutions for Virtualized Field-Programmable Gate Arrays (2018)

Contemporary datacenters are enhancing their compute capacity, power efficiency, and processing latency by integrating field-programmable gate arrays (FPGA). One would like to virtualize FPGAs to share them between multiple users and to be able to allocate incoming tasks to FPGAs without interrupting their operation. To virtualize FPGAs, their complexities, such as board-specific system-level integration and tricky I/O timing closure problems should be abstracted away from users. To this end FPGA designers have proposed the shell concept which abstracts away the board-specific details from the user and provides an easy-to-use interface to the user application. In this paper, we create several shells using a wide variety of interconnect solutions and rigorously evaluate them in terms of accelerator frequency, usable bandwidth, area-efficiency, latency, wire demand, and FPGA routing congestion. We show that virtualization of four accelerators per chip with traditional bus-based FPGA interconnect costs an average frequency drop of 24%, increases the wire demand of the shell to 2.78X, and creates significant routing congestion. We also show that while FPGA-optimized soft network on chip interconnect solutions can mitigate the reduction in accelerator frequency, they exacerbate the wire demand and routing congestion problems and offer a lower usable bandwidth. Finally, we demonstrate that hard networks on chip are a superior interconnect solution for virtualized FPGAs in all of the aforementioned evaluation criteria making them well-suited to datacenteroptimized FPGAs.