gebhart/patrepeval huggingface dataset:
Computer‐Assisted Solution of Chemical Problems—The Historical Development and the Present State of the Art of a New Discipline of Chemistry (1993)

Abstract The topic of this article is the development and the present state of the art of computer chemistry, the computer‐assisted solution of chemical problems. Initially the problems in computer chemistry were confined to structure elucidation on the basis of spectroscopic data, then programs for synthesis design based on libraries of reaction data for relatively narrow classes of target compounds were developed, and now computer programs for the solution of a great variety of chemical problems are available or are under development. Previously it was an achievement when any solution of a chemical problem could be generated by computer assistance. Today, the main task is the efficient, transparent, and non‐arbitrary selection of meaningful results from the immense set of potential solutions—that also may contain innovative proposals. Chemistry has two aspects, constitutional chemistry and stereochemistry, which are interrelated, but still require different approaches. As a result, about twenty years ago, an algebraic model of the logical structure of chemistry was presented that consisted of two parts: the constitution‐oriented algebra of be‐ and r‐matrices, and the theory of the stereochemistry of the chemical identity group. New chemical definitions, concepts, and perspectives are characteristic of this logic‐oriented model, as well as the direct mathematical representation of chemical processes. This model enables the implementation of formal reaction generators that can produce conceivable solutions to chemical problems—including unprecedented solutions—without detailed empirical chemical information. New formal selection procedures for computer‐generated chemical information are also possible through the above model. It is expedient to combine these with interactive methods of selection. In this review, the Munich project is presented and discussed in detail. It encompasses the further development and implementation of the mathematical model of the logical structure of chemistry as well as the experimental verification of the computer‐generated results. The article concludes with a review of new reactions, reagents, and reaction mechanisms that have been found with the PC‐programs IGOR and RAIN.
Definitions for a common standard for 2D speckle tracking echocardiography: consensus document of the EACVI/ASE/Industry Task Force to standardize deformation imaging (2014)

Recognizing the critical need for standardization in strain imaging, in 2010, the European Association of Echocardiography (now the European Association of Cardiovascular Imaging, EACVI) and the American Society of Echocardiography (ASE) invited technical representatives from all interested vendors to participate in a concerted effort to reduce intervendor variability of strain measurement. As an initial product of the work of the EACVI/ASE/Industry initiative to standardize deformation imaging, we prepared this technical document which is intended to provide definitions, names, abbreviations, formulas, and procedures for calculation of physical quantities derived from speckle tracking echocardiography and thus create a common standard.
Nature of vanadium species in SnO<sub>2</sub>—V<sub>2</sub>O<sub>5</sub>-based catalysts. Chemistry of preparation, characterization, thermal stability and reactivity in ethane oxidative dehydrogenation over V–Sn mixed oxides (1994)

Tin–vanadium mixed oxides have been prepared either from V4+–Sn4+ solutions by coprecipitation, or by the solid-state reaction between SnO(OH)2 and V2O5, and characterized by means of chemical analysis, FTIR spectroscopy, EPR, X-ray diffraction and surface area measurements. Interaction between the hydroxy groups of the tin oxohydrate and the vanadium ions, reduction of V5+ ions to V4+ and stabilization inside the rutile structure led to the formation of a VxSn1–xO2 solid solution after calcination at 700 °C. A maximum amount of 10 atom% of vanadium entered the SnO2 lattice; at values of up to x= 0.02, V4+ was likely to be homogeneously dispersed, while higher amounts probably formed V4+ oxide clusters inside the rutile matrix. In addition, amorphous V5+ oxide was formed over the rutile surface, and at an overall vanadium content greater than 20–25 atom% crystalline V2O5 was also formed.In samples where x 0.02–0.03, the solid solution was not stable at temperatures greater than 700 °C, and some of the V4+ was released from the structure forming segregated amorphous V5+ oxide, while for x < 0.02 the solution was stable. The V–Sn mixed oxides were tested as catalysts for ethane oxidative dehydrogenation. The catalysts initially exhibited an unstable behaviour due to a reduction of the V5+ oxide in the reaction environment. Tin oxide activity was enhanced by the addition of V4+; for x= 0.018, also the selectivity to ethene at temperatures higher than 480 °C was significantly greater. In contrast, selectivity to ethene at low temperatures was lower for x > 0.018.
Explorations of Peptide and Oligonucleotide Binding Sites of Tyrosyl-DNA Phosphodiesterase Using Vanadate Complexes (2004)

Tyrosyl-DNA phosphodiesterase (Tdp1) catalyzes the hydrolysis of a phosphodiester bond between a tyrosine residue and a DNA 3' phosphate and functions as a DNA repair enzyme that cleaves stalled topoisomerase I-DNA complexes. We previously determined a procedure to crystallize a quaternary complex containing Tdp1, vanadate, a DNA oligonucleotide, and a tyrosine-containing peptide that mimics the transition state for hydrolysis of the Tdp1 substrate. Here, the ability of vanadate to accept a variety of different ligands is exploited to produce several different quaternary complexes with a variety of oligonucleotides, and peptides or a tyrosine analogue, in efforts to explore the binding properties of the Tdp1 DNA and peptide binding clefts. Eight crystal structures of Tdp1 with vanadate, oligonucleotides, and peptides or peptide analogues were determined. These structures demonstrated that Tdp1 is able to bind substituents with limited sequence variation in the polypeptide moiety and also bind oligonucleotides with sequence variation at the 3' end. Additionally, the tyrosine analogue octopamine can replace topoisomerase I derived peptides as the apical ligand to vanadate. The versatility of this system suggests that the formation of quaternary complexes around vanadate could be adapted to become a useful method for structure-based inhibitor design and has the potential to be generally applicable to other enzymes that perform chemistry on phosphate esters.
Die Geschichte der römischen Dichtung im Zeitalter des Augustus. Ziweiter Teil: Horaz. Zweiter Band: Horazens Lyrik. Von Kurt Witte. Pp. viii + 92. Erlangen: Kurt Witte, 1931. (1932)

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Autonomic computing for relational databases: the ten-year vision (2004)

Autonomic computing has emerged as a focus area for middleware products and software services. We describe a vision of how the relational database market evolve in the area of autonomic computing capabilities over the next several years.
Connected component analysis of review-SEM images for sub-10nm node process verification (2017)

Analysis of hotspots is becoming more and more critical as we scale from node to node. To define true process windows at sub-14 nm technology nodes, often defect inspections are being included to weed out design weak spots (often referred to as hotspots). Defect inspection sub 28 nm nodes is a two pass process. Defect locations identified by optical inspection tools need to be reviewed by review-SEM’s to understand exactly which feature is failing in the region flagged by the optical tool. The images grabbed by the review-SEM tool are used for classification but rarely for quantification. The goal of this paper is to see if the thousands of review-SEM images which are existing can be used for quantification and further analysis. More specifically we address the SEM quantification problem with connected component analysis.
High Frequency Surface Acoustic Wave Atomizer (2007)

A high-frequency Surface Acoustic Wave (SAW) atomizer which resonance frequency is 50 MHz is newly constructed and tested. Atomization characteristics are evaluated by means of electrostatic deposition (SAW-ED) and drop sensing with Laser Doppler Anemometry (LDA). In the electrostatic deposition methods, mean size of deposited dry particles is 0.7 μm, and its estimated size of atomized droplets is approximately 8.5 μm. In case of LDA measurement, average drop size is 8.3 μm. Based on these results, proposed 50 MHz SAW atomizer shows good performance in terms of drop size, compared with former lower-frequency type.
Toxicity of Tomato Spotted Wilt Virus Glycoprotein Signal Peptide and Promoter Activity of the 5` UTR (1999)

Cloning of the 5'untranslated region (5' UTR) and Nterminus of the glycoprotein precursor (G2G1) open reading frame of tomato spotted wilt virus has been problematic, possibly because of the toxicity of a signal peptide at the beginning of th G2G1 protein precursor. The toxicity of the signal peptide to bacterial growth and the reason for the expression of the peptide gene in Escherichia coli were investigated by cloning the 5' UTR and the signal peptide sequence separately. Cells transformed with the plasmid containing both the first 30 amino acids of the glycoprotein and the 5' UTR showed a severe growth inhibition whereas transformants harboring either the plasmid with the signal sequence or the 5'UTR alone did not show any ingibition. An E. coli promoter-like sequence was found in the 5'UTR and tis promoter acivity was confirmed with a promoter-less GUS gene cloned downstream of the 5'UTR. In the cloning of the Tomato spotted wilt virus (TSWV) glycoprotein G2G1 open reading frame all the recovered plasmids contained stop codons in the signal sequence region. However, clones containing no stop codon were recovered when the signal sequence and the 5'UTR were cloned separately.
Notizen: Zur Biosynthese von Steroid-Derivaten im Pflanzenreich 3. Mitt.<sup>1</sup>: Spirostanol-Biogenese aus Cholesteringlucosid (1966)

Article Notizen: Zur Biosynthese von Steroid-Derivaten im Pflanzenreich 3. Mitt.1: Spirostanol-Biogenese aus Cholesteringlucosid was published on May 1, 1966 in the journal Zeitschrift für Naturforschung B (volume 21, issue 5).
A study on network fault knowledge acquisition based on support vector machine (2005)

Network fault knowledge acquisition is a necessary part of intelligent network management. In the paper, knowledge acquisition of two hierarchies is designed for modern network of large scale and some performance parameters instead of management information base are used to model the network faults so that the evaluations of network fault knowledge acquisition can easily be uniformed. Our knowledge acquisition methods are based on support vector machine. Basic support vector machine learning is applied to local network fault knowledge acquisition, and incremental PSVM is improved to be adapted to global dynamic network fault knowledge acquisition. Simulations indicate the correctness and efficiency of our method and the global network fault knowledge acquisition based on proximal support vector machine is still to be improved further.
C/EBP-β Regulates Endoplasmic Reticulum Stress–Triggered Cell Death in Mouse and Human Models (2010)

Endoplasmic reticulum (ER) stress elicits the unfolded protein response (UPR), initially aimed at coping with the stress, but triggering cell death upon further stress. ER stress induces the C/EBP-beta variant Liver-enriched Activating Protein (LAP), followed by the dominant-negative variant, Liver Inhibitory Protein (LIP). However, the distinct role of LAP and LIP in ER stress is unknown. We found that the kinetics of the ER stress-induced expression of LIP overlapped with that of the cell death in mouse B16 melanoma cells. Furthermore, inducible over-expression of LIP augmented ER stress-triggered cell death whereas over-expression of LAP attenuated cell death. Similar results were obtained in human 293T cells. Limited vasculature in tumors triggers hypoxia, nutrient shortage and accumulation of toxic metabolites, all of which eliciting continuous ER stress. We found that LAP promoted and LIP inhibited B16 melanoma tumor progression without affecting angiogenesis or accelerating the cell cycle. Rather, LAP attenuated, whereas LIP augmented tumor ER stress. We therefore suggest that C/EBP-beta regulates the transition from the protective to the death-promoting phase of the UPR. We further suggest that the over-expression of LAP observed in many solid tumors promotes tumor progression by attenuating ER stress-triggered tumor cell death [corrected].
An Active Impulsive Noise Control Algorithm With Logarithmic Transformation (2010)

To overcome the limitations of the existing algorithms for active impulsive noise control, an algorithm based on minimizing the squared logarithmic transformation of the error signal is proposed in this correspondence. The proposed algorithm is more robust for impulsive noise control and does not need the parameter selection and thresholds estimation according to the noise characteristics. These are verified by theoretical analysis and numerical simulations.
The Importance of the Substrate in Assays of Acid Phosphatase in Serum (1959)

Journal Article The Importance of the Substrate in Assays of Acid Phosphatase in Serum Get access Arthur L. Babson, Ph.D., Arthur L. Babson, Ph.D. 1Department of Biochemistry, The Warner-Lambert Research Institute, Morris Plains, New Jersey Search for other works by this author on: Oxford Academic Google Scholar Prunella A. Read, A.B., Prunella A. Read, A.B. 1Department of Biochemistry, The Warner-Lambert Research Institute, Morris Plains, New Jersey Search for other works by this author on: Oxford Academic Google Scholar George E. Phillips, Ph.D George E. Phillips, Ph.D 1Department of Biochemistry, The Warner-Lambert Research Institute, Morris Plains, New Jersey Search for other works by this author on: Oxford Academic Google Scholar American Journal of Clinical Pathology, Volume 32, Issue 1_ts, July 1959, Pages 83–87, https://doi.org/10.1093/ajcp/32.1_ts.83 Published: 01 July 1959 Article history Accepted: 19 January 1959 Revision received: 19 February 1959 Received: 26 February 1959 Published: 01 July 1959
High Rate of <i>qacA</i> - and <i>qacB</i> -Positive Methicillin-Resistant Staphylococcus aureus Isolates from Chlorhexidine-Impregnated Catheter-Related Bloodstream Infections (2012)

Chlorhexidine has been widely used for infection control. Although the use of chlorhexidine-impregnated catheters has reduced catheter-related infections, chlorhexidine-resistant Staphylococcus aureus has emerged. The correlation between the existence of the chlorhexidine-resistant genes qacA and qacB (qacA/B) in methicillin-resistant Staphylococcus aureus (MRSA) isolates and the effectiveness of chlorhexidine-impregnated catheters in the prevention of MRSA infections is unknown. Sixty methicillin-sensitive Staphylococcus aureus (MSSA) and 96 MRSA isolates from the blood cultures of different patients were collected, and a case-control study was conducted to determine whether more clinical S. aureus isolates from chlorhexidine-impregnated catheter-related bloodstream infections (CRBSI) have the biocide-resistant genes (qacA/B or smr) than those from other infections. The chlorhexidine MIC(50)s of MSSA and MRSA isolates were 1 μg/ml and 2 μg/ml, respectively. Results of PCR analyses showed that 3.3% (n = 2) of MSSA and 43.8% (n = 42) of MRSA isolates harbored qacA/B and 5% (n = 3) of MSSA and 25% (n = 24) of MRSA isolates contained smr. With multivariate logistic regression analyses, the significant risk factors for definite CRBSI with chlorhexidine-impregnated catheters were determined to be S. aureus isolates with qacA/B and a chlorhexidine MIC of ≥2 μg/ml (odds ratios [OR], 9.264 and 8.137, respectively, in all 156 S. aureus isolates and 6.097 and 4.373, respectively, in the 96 MRSA isolates). Further prospective studies are needed to investigate the transmission of these biocide-resistant genes.
AN ASYMMETRIC SYNTHESIS OF BICYCLIC LACTONES AND ITS APPLICATION TO THE ASYMMETRIC SYNTHESIS OF (1<i>R</i>,3<i>S</i>)-<i>CIS</i>-CHRYSANTHEMIC ACID (1983)

Abstract Optically active bicyclic lactones are synthesized from ircides, derived from (R)-(−)-2-amino-2-phenylethanol and meso-cyclic-1,2-cis-dicarboxylic acids, by successive treatment with sodium bis(2-methoxyethoxy)aluminum hydride and sodium borohydride, followed by acid hydrolysis. This reaction is successfully applied to the asymmetric synthesis of (1R,3S)-cis-chrysanthemic acid.
Recent innovations of inherently conducting polymers for optimal (10 6 –10 9 OHM/SQ) ESD protection materials (2001)

Processability and thermal stability have historically been the two major limitations in the use of inherently conducting polymers. Recent innovations now allow the successful use of inherently conducting polymers in various thermoplastic compounds. These materials exhibit useful electrical properties suitable for optimal ESD protection. Thermoplastic compounds have been developed for injection molding, blow molding, and extrusion processing in polypropylene, polyethylene, and polystyrene. Potential applications include but are not limited to tote boxes and bins, cases, containers, blown film, strapping, or thermo formed sheet where protection from electrostatic discharge is required.
Null audio susceptibility of current-mode buck converters: small signal and large signal perspectives (2004)

Small signal modeling of sensorless current-mode (SCM) control for DC-DC converters reveals a method of achieving zero (null) audio susceptibility. Similar results are known for peak current-mode (PCM) control. The true line-to-output responses of such SCM and PCM "null"-designs are demonstrated to be nonzero for nonsmall signal disturbances. Definitions of large signal null audio susceptibility are proposed beyond the linearized small signal paradigm. Investigations of true large signal null audio susceptibility controllers are compared with the SCM method for buck converters.
Cellulose acetate butyrate/poly(caprolactonetriol) blends: Miscibility, mechanical properties, and in vivo inflammatory response (2014)

This study reports the results of the characterization of cellulose acetate butyrate and polycaprolactone-triol blends in terms of miscibility, swelling capacity, mechanical properties, and inflammatory response in vivo. The cellulose acetate butyrate film was opaque and rigid, with glass transition (T g ) at 134℃ and melting temperature of 156℃. The cellulose acetate butyrate/polycaprolactone-triol films were transparent up to a polycaprolactone-triol content of 60%. T g of the cellulose acetate butyrate films decreased monotonically as polycaprolactone-triol was added to the blend, thus indicating miscibility. FTIR spectroscopy revealed a decrease in intramolecular hydrogen bonding in polycaprolactone-triol, whereas no hydrogen bonding was observed between cellulose acetate butyrate and -OH from polycaprolactone-triol. The increase in polycaprolactone-triol content in the blend decreased the water uptake. An increase in polycaprolactone-triol content decreased the modulus of elasticity and increased the elongation at break. A cellulose acetate butyrate/polycaprolactone-triol 70/30 blend implanted in rats showed only an acute inflammatory response 7 days after surgery. No change in inflammation mediators was observed.
Analysis of Human Cell Heterokaryons Demonstrates that Target Cell Restriction of Cyclosporine-Resistant Human Immunodeficiency Virus Type 1 Mutants Is Genetically Dominant (2007)

The host cell protein cyclophilin A (CypA) binds to CA of human immunodeficiency virus type 1 (HIV-1) and promotes HIV-1 infection of target cells. Disruption of the CypA-CA interaction, either by mutation of the CA residue at G89 or P90 or with the immunosuppressive drug cyclosporine (CsA), reduces HIV-1 infection. Two CA mutants, A92E and G94D, previously were identified by selection for growth of wild-type HIV-1 in cultures of CD4(+) HeLa cell cultures containing CsA. Interestingly, infection of some cell lines by these mutants is enhanced in the presence of CsA, while in other cell lines these mutants are minimally affected by the drug. Little is known about this cell-dependent phenotype of the A92E and G94D mutants, except that it is not dependent on expression of the host factor TRIM5alpha. Here, we show that infection by the A92E and G94D mutants is restricted at an early post-entry stage of the HIV-1 life cycle. Analysis of heterokaryons between CsA-dependent HeLa-P4 cells and CsA-independent 293T cells indicated that the CsA-dependent infection by A92E and G94D mutants is due to a dominant cellular restriction. We also show that addition of CsA to target cells inhibits infection by wild-type HIV-1 prior to reverse transcription. Collectively, these results support the existence of a cell-specific human cellular factor capable of restricting HIV-1 at an early post-entry step by a CypA-dependent mechanism.
Practical and Cost-Effective Manufacturing Route for the Synthesis of a β-Lactamase Inhibitor (2013)

Compound 1, a potent and irreversible inhibitor of β-lactamases, is in clinical trials with β-lactam antibiotics for the treatment of serious and antibiotic-resistant bacterial infections. A short, scalable, and cost-effective route for the production of this densely functionalized polycyclic molecule is described.
<sup>64</sup>Cu-Labeled LyP-1-Dendrimer for PET-CT Imaging of Atherosclerotic Plaque (2014)

The ability to detect and quantify macrophage accumulation can provide important diagnostic and prognostic information for atherosclerotic plaque. We have previously shown that LyP-1, a cyclic 9-amino acid peptide, binds to p32 proteins on activated macrophages, facilitating the visualization of atherosclerotic plaque with PET. Yet, the in vivo plaque accumulation of monomeric [(18)F]FBA-LyP-1 was low (0.31 ± 0.05%ID/g). To increase the avidity of LyP-1 constructs to p32, we synthesized a dendritic form of LyP-1 on solid phase using lysine as the core structural element. Imaging probes (FAM or 6-BAT) were conjugated to a lysine or cysteine on the dendrimer for optical and PET studies. The N-terminus of the dendrimer was further modified with an aminooxy group in order to conjugate LyP-1 and ARAL peptides bearing a ketone. Oxime ligation of peptides to both dendrimers resulted in (LyP-1)4- and (ARAL)4-dendrimers with optical (FAM) and PET probes (6-BAT). For PET-CT studies, (LyP-1)4- and (ARAL)4-dendrimer-6-BAT were labeled with (64)Cu (t1/2 = 12.7 h) and intravenously injected into the atherosclerotic (ApoE(-/-)) mice. After two hours of circulation, PET-CT coregistered images demonstrated greater uptake of the (LyP-1)4-dendrimer-(64)Cu than the (ARAL)4-dendrimer-(64)Cu in the aortic root and descending aorta. Ex vivo images and the biodistribution acquired at three hours after injection also demonstrated a significantly higher uptake of the (LyP-1)4-dendrimer-(64)Cu (1.1 ± 0.26%ID/g) than the (ARAL)4-dendrimer-(64)Cu (0.22 ± 0.05%ID/g) in the aorta. Similarly, subcutaneous injection of the LyP-1-dendrimeric carriers resulted in preferential accumulation in plaque-containing regions over 24 h. In the same model system, ex vivo fluorescence images within aortic plaque depict an increased accumulation and penetration of the (LyP-1)4-dendrimer-FAM as compared to the (ARAL)4-dendrimer-FAM. Taken together, the results suggest that the (LyP-1)4-dendrimer can be applied for in vivo PET imaging of plaque and that LyP-1 could be further exploited for the delivery of therapeutics with multivalent carriers or nanoparticles.