gebhart/patrepeval huggingface dataset:
Complexation‐Induced Supramolecular Assembly Drives Metal‐Ion Extraction (2014)

Combining experiment with theory reveals the role of self-assembly and complexation in metal-ion transfer through the water-oil interface. The coordinating metal salt Eu(NO3)3 was extracted from water into oil by a lipophilic neutral amphiphile. Molecular dynamics simulations were coupled to experimental spectroscopic and X-ray scattering techniques to investigate how local coordination interactions between the metal ion and ligands in the organic phase combine with long-range interactions to produce spontaneous changes in the solvent microstructure. Extraction of the Eu(3+)-3(NO3(-)) ion pairs involves incorporation of the "hard" metal complex into the core of "soft" aggregates. This seeds the formation of reverse micelles that draw the water and "free" amphiphile into nanoscale hydrophilic domains. The reverse micelles interact through attractive van der Waals interactions and coalesce into rod-shaped polynuclear Eu(III) -containing aggregates with metal centers bridged by nitrate. These preorganized hydrophilic domains, containing high densities of O-donor ligands and anions, provide improved Eu(III) solvation environments that help drive interfacial transfer, as is reflected by the increasing Eu(III) partitioning ratios (oil/aqueous) despite the organic phase approaching saturation. For the first time, this multiscale approach links metal-ion coordination with nanoscale structure to reveal the free-energy balance that drives the phase transfer of neutral metal salts.
Rodlike and random coil behavior of poly(n-butyl isocyanate) in dilute solution (1968)

It is known from previous light-scattering and dielectric measurements that the poly(n-butyl isocyanate) (PBIC) molecule has a stiff and rigid conformation and can be described as rodlike. <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">1,2</sup> The significance of such a discovery is that PBIC has a geometrical configuration similar to many biological molecules, and it can be used as a model to study the hydrodynamic and polymer chain configuration of this class of macromolecules.
Hydrolytic Kinetic Resolution with Resin-Supported Co-(Salen) Catalysts (2008)

Poly(styrene) resin-supported dendronized Co-(salen) complex 2 was prepared from 1 in five steps. The hydrolytic kinetic resolution (HKR) of several epoxides was carried out in the presence of 0.04 or 0.06 mol% Co of complex (4 examples, >99% ee in all cases). In the reaction of rac-epoxyhexane (R′ = n-Bu), the polymeric Co-(salen) catalyst 2 was recovered by simple filtration and reused 4 times (1st: 47% yield, >99% ee; 2nd: 45% yield, >99% ee; 3rd: 45% yield, 99% ee; 4th: 42% yield, 98% ee; 5th: 44% yield, 98% ee).
<title>Diode laser sensors for aeropropulsion testing and control</title> (1999)

New sensor concepts base don rapidly tunable, room- temperature diode laser absorption are being developed for a variety of aeropropulsion testing and control applications. The sensors are compact, rugged, capable of remote operation, and sensitive to a number of important control parameters. This paper describes recent progress in the development of three specific sensor platforms: inlet air mass flux for in-flight aeroengine control; simultaneous density, temperature, and velocity measurements in high- speed propulsion test facilities; and multi-species emissions monitoring. The measurement principles and system architectures are reviewed, along with sample laboratory and field test data.
Mandibular Fracture Reduction with Eccentric Dynamic Compression Plate: New Treatment for an Old Problem (1981)

We describe a technique and theory of application of the Eccentric Dynamic Compression Plate (EDCP) and the Dynamic Compression Plate (DCP) for mandibular fracture fixation, developed by Speissl in Switzerland, and our experience with the application of 15 plates in ten edentulous or nearly edentulous patients over the past 18 months. While we have had soft tissue infections in 4 of 15 fracture sites, our results reveal satisfactory bony healing in 14 of 15 fracture sites. We, therefore, believe that while this technique is still in the infant stages of clinical application in the United States, it has the potential to revolutionize the thinking and practice of mandibular fracture therapy.
Dissociation Energies and Kinetics of Aminopyrimidinium Radicals by ab Initio and Density Functional Theory (1999)

A series of isomeric 4-aminopyrimidinium radicals were used to model hydrogen atom adducts of nucleobases containing the 4-aminopyrimidine structure motif. Relative stabilities and activation energies for dissociations by hydrogen atom loss have been calculated by density functional theory and ab initio methods up to effective QCISD(T)/6-311+G(2d,p) for 4-amino-N-1-H− (1), 2-H− (2), N-3-H− (3), 4-H− (4), 5-H− (5), and 6-H− (6) pyrimidinium radicals and the 4-pyrimidylammonium radical (7). All these radicals were found to be bound species existing in potential energy wells. The order of stabilities has been established as 5 (most stable) > 3 > 2 > 1 > 6 > 4 ≫ 7 (least stable). Dissociations of the N−H and C−H bonds in 1-7 required activation barriers above the dissociation thresholds. RRKM calculations of unimolecular rate constants for N−H bond dissociations in 1 and 3 predicted substantial stabilization of these radicals by kinetic shift in the gas phase. Additions of hydrogen atoms to the N-1, C-2, N-3, C-4, C-5, and C-6 ring positions in 4-aminopyrimidine were found to be exothermic by 68, 70, 76, 23, 91, and 62 kJ mol-1 at 0 K, respectively. Hydrogen atom addition to the NH2 group was 58 kJ mol-1 endothermic. The activation barriers for the hydrogen atom additions to 4-aminopyrimidine were found to inversely correlate with the reaction enthalpies. The calculated rate constants predicted predominant (95%) hydrogen atom addition to C-5. The other positions were substantially less reactive, e.g., N-3 (2%), C-2 (1%), C-6 (0.8%), and N-1 (0.4%).
Analytical Aspects of Alkynes, Nitriles, Cyanates, Thiocyanates, Diazonium Compounds and Their Isomeric Functional Groups (2004)

This chapter contains sections titled: Introduction General Remarks Analytical Aspects Synthesis of Derivatives Complexes with Transition Metals Elemental Analysis of Heteroatoms Occupational and Environmental Aspects of Chemicals Alkynes General Functional Derivatives Nitriles and Isonitriles General Functional Derivatives Nitrile Oxides General Functional Derivatives Diazonium Compounds General Functional Derivatives Organic Cyanates and Thiocyanates General Functional Derivatives Organic Isocyanates and Isothiocyanates General Functional Derivatives References
Evolution of Equilibrium Pickering EmulsionssA Matter of Time Scales (2010)

A new class of equilibrium solid-stabilized oil-in-water emulsions harbors a competition of two processes on disparate time scales that affect the equilibrium droplet size in opposing ways. The aim of this work is to elucidate the molecular origins of these two time scales and demonstrate their effects on the evolution of the emulsion droplet size. First, spontaneous emulsification into particle-covered droplets occurs through in situ generation of surface-active molecules by hydrolysis of molecules of the oil phase. We show that surface tensions of the oil-water interfaces in the absence of stabilizing colloidal particles are connected to the concentration of these surface-active molecules, and hence also to the equilibrium droplet size in the presence of colloids. As a consequence, the hydrolysis process sets the time scale of formation of these solid-stabilized emulsions. A second time scale is governing the ultimate fate of the solid-stabilized equilibrium emulsions: by condensation of the in situ generated amphiphilic molecules onto the colloidal particles, their wetting properties change, leading to a gradual transfer from the aqueous to the oil phase via growth of the emulsion droplets. This migration is observed macroscopically by a color change of the water and oil phases, as well as by electron microscopy after polymerization of the oil phase in a phase separated sample. Surprisingly, the relative oil volume sets the time scale of particle transfer. Phase separation into an aqueous phase and an oil phase containing colloidal particles is influenced by sedimentation of the emulsion droplets. The two processes of formation of surface-active molecules through hydrolysis and condensation thereof on the colloidal surface have an opposite influence on the droplet size. By their interplay, a dynamic equilibrium is created where the droplet size always adjusts to the thermodynamically stable state.
Caveolin-1-Mediated Expression and Secretion of Kallikrein 6 in Colon Cancer Cells (2008)

Kallikreins are secreted proteases that may play a functional role and/or serve as a serum biomarker for the presence or progression of certain types of cancers. Kallikrein 6 (KLK6) has been shown to be upregulated in several types of cancers, including colon. The aims of this study were to elucidate pathways that influence KLK6 gene expression and KLK6 protein secretion in the HCT116 human colon cancer cells. Our data indicate a central role for caveolin-1 (CAV-1), the main structural protein of caveolae, in both KLK6 gene expression and protein secretion. Sucrose gradient subcellular fractionation reveals that CAV-1 and KLK6 colocalize to lipid raft domains in the plasma membrane of HCT116 cells. Furthermore, we show that CAV-1, although it does not directly interact with the KLK6 molecule, enhances KLK6 secretion from the cells. Deactivation of CAV-1, through SRC-mediated phosphorylation, decreased KLK6 secretion. We also demonstrate that, in colon cancer cells, CAV-1 increased the amount of phosphorylated AKT in cells by inhibiting the activity of the AKT-negative regulators PP1 and PP2A. This study demonstrates that proteins such as CAV-1 and AKT, which are known to be altered in colon cancer, affect KLK6 expression and KLK6 secretion.
Alcohol consumption and risk of benign proliferative epithelial disorders of the breast: a case–cohort study (1998)

Alcohol consumption was associated with a non-dose-dependent reduction in risk of BPED.
Nuclear Topography in the Abnormal Cell of Sézary Syndrome: Observation by Freeze-Etch Electron Microscopy (1974)

Freeze-etch electron microscopy revealed marked infolding in nuclei of the abnormal cells of Sézary syndrome, but no infolding in nuclei of lymphocytes, lymphoblasts, and myeloblasts.
Proteomics in the post-genome age (2001)

The genome sequencing effort has helped spawn the burgeoning field of proteomics. This review article examines state-of-the-art proteomics methods that are helping change the discovery paradigm in a variety of biological disciplines and, in particular, protein biochemistry. The review discusses both classical and novel methods to perform high-throughput qualitative and quantitative "global" as well as targeted proteome analysis of complex biological systems. From a drug discovery standpoint, the synergy between genomics and proteomics will help elucidate disease mechanisms, identify novel drug targets, and identify surrogate biomarkers that could be used to conduct clinical trials.
Quantification of Gas-Phase H-Atom Number Density by Tungsten Phosphate Glass (2005)

It is shown that H-atom densities in the gas phase can be evaluated by simply measuring the change in optical transmittance of tungsten phosphate glass plates. Tungsten oxide (WO 3 ) doped in phosphate glass plates can be reduced by exposure to H atoms and the degree of reduction can be evaluated from the change in their optical transmittance. The difference in the logarithms of the transmittances before and after the reduction showed a linear dependence on the H-atom density evaluated by a vacuum-ultraviolet laser absorption technique. No change in the transmittance was observed in the absence of H atoms, showing that reduction of WO 3 by H 2 molecules can be ignored.
The effect of the <i>JE (MCP‐1)</i> gene, which encodes monocyte chemoattractant protein‐1, on the growth of hela cells and derived somatic‐cell hybrids in nude mice (1995)

To investigate the effect of tumor-associated macrophages on the in vivo growth properties of cervical carcinoma cells, tumorigenic human papilloma virus (HPV) 18-positive HeLa cells were transfected with an expression vector harboring the cDNA for the macrophage chemoattractant protein-1 JE (MCP-1). Although the endogenous gene is present and not structurally rearranged, its expression seems to be negatively affected by a still unknown mechanism. Inoculation of JE (MCP-1)-negative HeLa cells into nude mice led to rapidly growing tumors, where macrophage infiltration into the inner tumor mass was not detectable immunohistochemically. The activity that attracted mononuclear cells under both in vitro and in vivo condition was reconstituted in HeLa cells after transfection with the JE (MCP-1) expression vector. Heterotransplantation of those cells into immunocompromised animals resulted in significant growth retardation that was accompanied by a strong infiltration of macrophages. On the other hand, in vivo selection of nonmalignant hybrids made between wild-type HeLa cells and normal human fibroblasts in nude mice resulted in tumorigenic segregants 4 mo after inoculation into the animals. Monitoring JE (MCP-1) expression directly within those nodules, we found that transcription was either absent or only weakly detectable. Recultivation of JE (MCP-1)-positive tissue grafts under in vitro conditions revealed that the gene was only marginally inducible by tumor necrosis factor-alpha, a cytokine that normally induces a very strong activation of transcription in nontumorigenic cells. These findings suggest that functional JE (MCP-1) expression and in turn activated macrophages may play a pivotal role in controlling the proliferation rate of HPV-positive cells in vivo.
Catalytic Asymmetric SiO Coupling of Simple Achiral Silanes and Chiral Donor‐Functionalized Alcohols (2009)

Silicon alley: SiH and HOR are enantioselectively coupled in the presence of a chiral CuH complex. In this way, the kinetic resolution of racemic mixtures of alcohols is accomplished through asymmetric protection with standard silanes (see scheme; R=aryl or alkyl, Ar=3,5-xylyl, Np=2-naphthyl; s=selectivity factor). Detailed facts of importance to specialist readers are published as ”Supporting Information”. Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. 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.
Control of Ion Binding by Cooperative Ion-Pair Recognition Using a Flexible Heterotopic Receptor (2001)

Abstract Complex of the host, which bears four amide groups and two crown ethers, and Cs+, recognizes chloride and bromide anions much more strongly than the free host, because the host captures one Cs+ ion with the two crown rings in a face-to-face fashion to cyclize the host, and the preorganization of the amide protons forms the good binding site for the anions.
Review of Bioptic Gleason Scores by Central Pathologist Modifies the Risk Classification in Prostate Cancer (2015)

<b><i>Objectives:</i></b> The Gleason score (GS) is the primary classification of clinical risk in prostate cancer (PCa). Here, we estimated the factors predictive of accordance of local and central pathologist-dependent GS and clinical risk classification in an increased number of cases. <b><i>Methods:</i></b> Between January 2009 and December 2013, 388 patients were diagnosed with PCa by 80 independent pathologists from local communities and were referred to our hospital. Validation of the GS with needle-core biopsy specimens was carried out by a single central pathologist, and clinical risk, according to the D'Amico risk classification, was determined. Discrepancies between the GS and risk classification, based on the GS estimated by the local or central pathologist, were reviewed, and predictive factors for accordance of clinical risk classification were estimated. <b><i>Results:</i></b> When pathological results were compared, 59.5% of cases were given concordant GSs by local and central pathologists. A significant discrepancy existed in the classification of intermediate risk (p < 0.0001). Multivariate analysis indicated that local pathologist-dependent GS7, lower prostate-specific antigen (≤10 ng/ml), and lower T stage (T1 or T2a) were significant predictive factors for discordance with the central pathologist-dependent risk classification. <b><i>Conclusion:</i></b> Review of bioptic GSs by central pathologists affected discrepancies in risk classification in patients with PCa.
[Detection of free radicals generated in NADPH-dependent lipid peroxidation in ischemic brain homogenates--use of the spin trapping technic]. (1986)

Spin trapping technique has been applied to the detection of free radicals generated in NADPH stimulated lipid peroxidation process in ischemic brain homogenate. Using male Wistar rats, complete cerebral ischemia for 30 min, 60 min or 120 min was produced by decapitation followed by preservation of the heads at 37 degrees C. Global cerebral ischemia of 30 min or 60 min duration was induced by occlusions of three vessels (bilateral common carotid and basilar artery) in the ventilated rats. In some animals, bilateral carotid occlusions were released for 30 min following 30 min of ischemia to study postischemic event. Two reaction mixtures containing of brain homogenate, NADPH, Fe-EDTA and spin trapping reagent, phenyl-t-buthylnitrone (PBN), were prepared from each brain sample--one to be incubated in air and the other to be incubated in nitrogen gas. After the incubation for 20 min at 37 degrees C, free radical adducts of PBN were measured by electron spin resonance (ESR). In preliminary experiments, no ESR signals were obtained from the reaction mixtures without the addition of NADPH and Fe-EDTA. And the dependence of ESR signal intensity upon the NADPH concentration was observed. The six-line signals (triplet of doublets), which hyperfine splitting constants were AN = 16.2-16.5 G and A beta H = 3.6-3.8 G, were obtained from both ischemic models. These signals were dependent upon the presence of oxygen in the reaction systems, as evidenced by the fact that the signal intensity obtained from aerobic incubation was consistently stronger than that obtained from anaerobic incubation in each brain sample.(ABSTRACT TRUNCATED AT 250 WORDS)
The numerical calculation of (1937)

The type of integral considered, is of frequent occurrence in problems in the kinetic theory of gases and in particular is required in the paper which follows, in calculating viscosity. The result is an extension of one given by Berger, and the analysis follows closely the discussion of Gauss's formula for approximate quadrature in Whittaker and Robinson, The calculus of observations; the novelty lies in the use of Sonine polynomials, which are peculiarly well suited for the discussion of this type of integral.
Streptokinase-Dependent Potentiating Factor (SK-Potentiator) for Plasminogen Activation from Human Plasma: Its Identification as a Fibrinogen Degradation Product12 (1982)

A factor, named SK-potentiator, which is known to potentiate the activation of plasminogen by streptokinase (SK), was isolated from human plasma. The procedures consisted of column chromatographies on DEAE-Sephadex A-50 and heparin-agarose, followed with gel-filtration on a Sepharose 6B column and affinity chromatography on a lysine-Sepharose 4B column. The isolated SK-potentiator markedly potentiated the rate of activation of plasminogen by streptokinase. However, it did not show a potentiating effect on the activation of plasminogen by urokinase or on the plasmin activity. SK-potentiator showed a similar mobility to that of fibrinogen on both SDS-polyacrylamide gel and agarose gel electrophoresis, and cross-reacted with anti-fibrinogen antiserum. The amino acid composition of SK-potentiator was very close to that of human fibrinogen, although the content of serine and threonine was significantly lower. SK-potentiator showed a single band with a molecular weight of 300,000 on SDS-gel electrophoresis in the absence of 2-mercaptoethanol. In the presence of 2-mercaptoethanol, it showed two major bands with molecular weights of 53,000 and 48,000, respectively, which corresponded to the B beta chain and gamma chain of fibrinogen. To establish further that the isolated SK-potentiator may be one of the fibrinogen degradation products (FDP), human fibrinogen was digested with plasmin and the SK-potentiator activity generated in the course of the digestion was measured. As a result, the SK-potentiator activity was found to initially increase and then decrease with incubation time, suggesting that an early FDP has the ability to potentiate the SK-mediated activation of plasminogen. The early FDP was then isolated by gel-filtration on a column of Sepharose 6B and it was found that the SK-potentiator activity was associated with the early FDP. Moreover, the early FDP showed the same electrophoretic mobility as the isolated SK-potentiator on SDS-gel electrophoresis and their amino acid compositions were quite similar to each other. From these results, the SK-potentiator was identified as the early FDP.
Evaluation of stunned and infarcted canine myocardium by real time myocardial contrast echocardiography (2003)

Differentiation between stunned and infarcted myocardium in the setting of acute ischemia is challenging. Real time myocardial contrast echocardiography allows the simultaneous assessment of myocardial perfusion and function. In the present study we evaluated infarcted and stunned myocardium in an experimental model using real time myocardial contrast echocardiography. Sixteen dogs underwent 180 min of coronary occlusion followed by reperfusion (infarct model) and seven other dogs were submitted to 20 min of coronary occlusion followed by reperfusion (stunned model). Wall motion abnormality and perfusional myocardial defect areas were measured by planimetry. Risk and infarct areas were determined by tissue staining. In the infarct model, the wall motion abnormality area during coronary occlusion (5.52 1.14 cm(2) ) was larger than the perfusional myocardial defect area (3.71 1.45 cm (2); P < 0.001). Reperfusion resulted in maintenance of wall motion abnormality (5.45 1.41 cm (2); P = 0.43 versus occlusion) and reduction of perfusional myocardial defect (1.51 1.29 cm (2); P = 0.004 versus occlusion). Infarct size determined by contrast echocardiography correlated with tissue staining (r = 0.71; P = 0.002). In the stunned model, the wall motion abnormality area was 5.49 0.68 cm (2) during occlusion and remained 5.1 0.63 cm (2) after reperfusion (P = 0.07). Perfusional defect area was 2.43 0.79 cm (2) during occlusion and was reduced to 0.2 0.53 cm(2) after reperfusion (P = 0.04). 2,3,5-Triphenyl tetrazolium chloride staining confirmed the absence of necrotic myocardium in all dogs in the stunned model. Real time myocardial contrast echocardiography is a noninvasive technique capable of distinguishing between stunned and infarcted myocardium after acute ischemia.