gebhart/patrepeval huggingface dataset:
Fully Flexible Low-Mode Docking:  Application to Induced Fit in HIV Integrase (2001)

ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTFully Flexible Low-Mode Docking: Application to Induced Fit in HIV IntegraseGyörgy M. Keserû and István KolossváryView Author Information Computer Assisted Drug Discovery Gedeon Richter Ltd., P.O. Box 27 H-1475 Budapest, Hungary Novartis Institute for Biomedical Research 556 Morris Avenue, Summit, New Jersey 07901 Cite this: J. Am. Chem. Soc. 2001, 123, 50, 12708–12709Publication Date (Web):November 21, 2001Publication History Received12 April 2001Published online21 November 2001Published inissue 19 December 2001https://doi.org/10.1021/ja0160086Copyright © 2001 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views628Altmetric-Citations74LEARN 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 Read OnlinePDF (203 KB) Get e-AlertsSUBJECTS:Binding modes,Chemical structure,Inhibitors,Ligands,Viruses Get e-Alerts
P‐154L: Late‐News Poster : High‐efficacy OLED Panel with High‐mobility Electron Transport Layers for New Lighting Applications (2012)

Abstract A 70 mm × 80 mm OLED lighting panel with efficacy of 78.6 lm/W at 1000 cd/m 2 has been demonstrated. We improved the efficacy of the panel by decreasing driving voltage. We adopted two approaches: optimize device structure by using high‐mobility electron transport layers and improve luminous uniformity by embedding metal bus lines.
Synthesis, photophysics, theoretical modeling, and electroluminescence of novel 2,7‐carbazole‐based conjugated polymers with sterically hindered structures (2008)

Abstract 2,7‐dibromo‐ N ‐hexylcarbazole is successfully synthesized in three steps with an overall 37% yield. Novel 2,7‐carbazole‐based sterically hindered conjugated polymers are further synthesized. In the backbone structure of polymer P1 , alkylated bithiophene moiety is β‐substituted with dodecyl chains on both thiophene rings, adopting the tail‐to‐tail configuration. While for polymers P2 and P3 , partially planarized thieno[3,2‐ b ]thiophene moiety ( P2 ) and β‐pentyl substituted thieno[3,2‐ b ]thiophene ( P3 ) are incorporated. All polymers demonstrate efficient blue‐to‐green light emission, good thermal stability ( T d ≥ 379 °C), and high glass transition temperatures ( T g = 118 °C). The optical and electronic properties of the resulted polymers are tuned by the incorporated alkyl chains. For instance, the incorporation of β‐pentyl group in thieno[3,2‐ b ]thiophene moiety endows P3 with blue‐shifted photophysical spectra, reduced fluorescence quantum yield and larger band gap in comparison with P2 . The steric effect of incorporated alkyl chains is further illustrated by geometry optimization of three model oligomers (analogues to the repetition units of P1–P3 ) using density functional theory. Sterically hindered polymers P1 and P2 exhibit high charge transport ability and moderate electroluminescent properties in primarily tested single‐layer light‐emitting diodes (configuration: ITO/PEDOT:PSS/Polymer/Ca/Ag). © 2008 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 7725–7738, 2008
Everted rat intestinal sacs: a new model for the quantitation of P-glycoprotein mediated-efflux of anticancer agents. (2000)

P-Glycoprotein (p-gp) situated in the epithelium of the gastrointestinal tract is a recognised barrier limiting oral absorption of antitumour agents. Here we describe the rat everted gut sac as a new in vitro model for quantitation of p-gp-mediated efflux of anti-cancer agents using [3H]vinblastine, [14C] doxorubicin and verapamil as reference compounds. Tissue and serosal uptake of [3H]vinblastine was linear over 90 min (0.031 +/- 0.001 and 0.003 +/- 0.001 ng/mg protein/h respectively). [14C]Doxorubicin tissue accumulation was significantly lower; 0.006 +/- 0.001 ng/mg protein/h (p < 0.05) whereas serosal transfer was significantly higher 0.017 +/- 0.001 ng/mg protein/h (p < 0.05) than [3H]vinblastine. Addition of verapamil (40 ng/mL) increased significantly both tissue accumulation of [3H] vinblastine and [14C]doxorubicin (to 0.060 +/- 0.024 and 0.034 +/- 0.012 ng/mg protein/h respectively) and serosal transfer (to 0.006 +/- 0.002 and 0.023 +/- 0.001 ng/mg protein/h) (p < 0.05 in all cases). The reproducibility of this in vitro model suggests that the rat everted gut sac is a useful screening tool for studying transport of p-gp substrates and potential p-gp modifiers.
A step ahead toward a new microscopic picture for charge trapping/detrapping in flash memories (2016)

In this work, we present clear experimental results pointing to a new microscopic picture for cycling-induced charge trapping/detrapping in Flash memories. In particular, the evidence gathered from experiments designed to investigate the dependence of charge detrapping on cell threshold-voltage reveals that the simple and widely used model based only on carrier exchange between oxide defects and substrate is not enough to explain the main features of the phenomenon. We then propose a new microscopic description of the detrapping phenomenology, including structural relaxation of oxide defects as a limiting step enabling carrier exchange. This new microscopic picture for the oxide defects is, finally, implemented in a statistical model able to reproduce the charge trapping/detrapping dynamics and the consequent threshold-voltage instabilities along the memory array lifetime.
Pricing (and Bidding) Strategies for Delay Differentiated Cloud Services (2020)

We consider a cloud provider that seeks to maximize its revenue by offering services with different trade-offs between cost and timeliness of job completion. Spot instances and preemptible instances are examples of such services, with, in both cases, possible service interruptions delaying a job’s completion. Our focus is on exploiting heterogeneity across jobs in terms of value and sensitivity to execution delay, with a joint distribution that determines their relationship across the user population. We characterize optimal (revenue maximizing) pricing strategies and, in the case of spot instances, optimal bidding strategies as well as identify conditions under which bidding at a fixed price is optimal. We show that correlation between delay sensitivity and job value needs to exceed a certain threshold for a service offering that differentiates based on speed of execution to be beneficial to the provider. We further assess the results’ robustness under more general assumptions, and we offer guidelines for users and providers.
Modeling and analysis of a bimorph piezoelectric cantilever beam for voltage generation (2007)

Piezoelectric materials (PZT) have shown the ability to convert mechanical forces into an electric field in response to the application of mechanical stresses or vice versa. This property of the materials has found extensive applications in a vast array of areas including sensors and actuators. The study presented in this paper targets the modeling of a PZT bender for voltage and power generation by transforming ambient vibrations into electrical energy. This device can potentially replace the battery that supplies the power in a microwatt range necessary for operating sensors and data transmission. One of the advantages is that it is maintenance-free over a long time span.
Protocol for high-fidelity readout in the photon-blockade regime of circuit QED (2010)

The driven-damped Jaynes-Cummings model in the regime of strong coupling is found to exhibit a coexistence between the quantum photon blockaded state and a quasicoherent bright state. We characterize the slow time scales and the basin of attraction of these metastable states using full quantum simulations. This form of bistability can be useful for implementing a qubit readout scheme that does not require additional circuit elements. We propose a coherent control sequence that makes use of a simple linear chirp of drive amplitude and frequency as well as qubit frequency. By optimizing the parameters of the system and the control pulse, we demonstrate theoretically very high readout fidelities ($&gt;$$98%$) and high contrast with experimentally realistic parameters for qubits implemented in the circuit QED architecture.
A CFD model for the PECVD of silicon nitride (1994)

This work describes the methodology used to develop a computational fluid dynamic (CFD) model for the plasma-enhanced chemical vapor deposition (PECVD) of silicon nitride (SiN/sub x/) for an N/sub 2/SiH/sub 4/-NH/sub 3/ process. The model has been developed for the Applied Materials Precision 5000 single-wafer reactor, and has the reaction chamber geometry, thermal characteristics, and reactant delivery system incorporated into it. A one-dimensional simulator was used to investigate the initial reaction mechanisms. An experimental design was carried out using physically-based transformations in order to provide model calibration data. The reaction rates were then optimized using the experimental data and the one-dimensional simulator in conjunction with a nonlinear optimizer. A two-dimensional model has been developed using FLUENT, a commercially available computational fluid dynamics program. A simplified plasma modeling technique has been developed which permits the incorporation of electron-initiated reactions generated by the radio-frequency (RF) plasma. This model provides the capability to predict the film composition and deposition rates across the substrate surface. A comparison to the nominal point experimental data has been performed and is reported as well.< <ETX xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">&gt;</ETX>
Weighted Ensembles for Active Learning with Adaptivity (2022)

Labeled data can be expensive to acquire in several application domains, including medical imaging, robotics, and computer vision. To efficiently train machine learning models under such high labeling costs, active learning (AL) judiciously selects the most informative data instances to label on-the-fly. This active sampling process can benefit from a statistical function model, that is typically captured by a Gaussian process (GP). While most GP-based AL approaches rely on a single kernel function, the present contribution advocates an ensemble of GP models with weights adapted to the labeled data collected incrementally. Building on this novel EGP model, a suite of acquisition functions emerges based on the uncertainty and disagreement rules. An adaptively weighted ensemble of EGP-based acquisition functions is also introduced to further robustify performance. Extensive tests on synthetic and real datasets showcase the merits of the proposed EGP-based approaches with respect to the single GP-based AL alternatives.
Endothelial expression of human cytochrome P450 epoxygenase CYP2C8 increases susceptibility to ischemia‐reperfusion injury in isolated mouse heart (2011)

Cytochrome P450 (CYP) epoxygenases CYP2C8 and CYP2J2 generate epoxyeicosatrienoic acids (EETs) from arachidonic acid. Mice with expression of CYP2J2 in cardiomyocytes (αMHC-CYP2J2 Tr) or treated with synthetic EETs have increased functional recovery after ischemia/reperfusion (I/R); however, no studies have examined the role of cardiomyocyte- vs. endothelial-derived EETs or compared the effects of different CYP epoxygenase isoforms in the ischemic heart. We generated transgenic mice with increased endothelial EET biosynthesis (Tie2-CYP2C8 Tr and Tie2-CYP2J2 Tr) or EET hydrolysis (Tie2-sEH Tr). Compared to wild-type (WT), αMHC-CYP2J2 Tr hearts showed increased recovery of left ventricular developed pressure (LVDP) and decreased infarct size after I/R. In contrast, LVDP recovery and infarct size were unchanged in Tie2-CYP2J2 Tr and Tie2-sEH Tr hearts. Surprisingly, compared to WT, Tie2-CYP2C8 Tr hearts had significantly reduced LVDP recovery (from 21 to 14%) and increased infarct size after I/R (from 51 to 61%). Tie2-CYP2C8 Tr hearts also exhibited increased reactive oxygen species (ROS) generation, dihydroxyoctadecenoic acid (DiHOME) formation, and coronary resistance after I/R. ROS scavengers and CYP2C8 inhibition reversed the detrimental effects of CYP2C8 expression in Tie2-CYP2C8 Tr hearts. Treatment of WT hearts with 250 nM 9,10-DiHOME decreased LVDP recovery compared to vehicle (16 vs. 31%, respectively) and increased coronary resistance after I/R. These data demonstrate that increased ROS generation and enhanced DiHOME synthesis by endothelial CYP2C8 impair functional recovery and mask the beneficial effects of increased EET production following I/R.
Origins of stereoselectivity in the addition of allyl- and crotylboronates to aldehydes: The development and application of a force field model of the transition state (1995)

First Page
Knee Injury Risk Stratification With The Less-rmc (2019)

The Landing Error Scoring System (LESS) is a protocol designed to assess ACL injury risk, and the LESS-RMC (Rocky Mountain Consortium) is a modified version of the LESS designed to be a more objective approach to scoring, and an easier tool to implement for the rater. PURPOSE:The purpose of this study was to determine the relationship between the LESS and LESS-RMC and develop an injury risk stratification for the LESS-RMC. METHODS: One hundred seventy-eight elite female soccer athletes (14.1 ± 1.5 y, 77.3 ± 33.2 in, 107.6 ± 27.2 lbs), performed three drop-jumps from a height of 30 cm. Front and side views of the landing were recorded with digital video cameras. Movement quality was rated by one researcher evaluating 17 components of the landing with the LESS and a modified, 11 component version of the LESS (LESS-RMC). Each system had a maximum of 17 landing errors and the rater was considered an expert after training with the LESS and LESS-RMC protocols. To accomplish the objectification of the LESS items, cut off points were defined more explicitly for line items: symmetry in feet, joint displacement, and overall impression. These changes, combined with a differentiating score of knee valgus severity/medial knee position (MKP) and its contribution to a new line item, overall asymmetry, added a new component to the LESS’s approach to scoring movement quality and assessing injury risk. A one-way ANOVA was used to contrast the number of landing errors determined from the LESS and LESS-RMC. A linear regression was used to determine the relationship between the two scoring system and a LESS value of 5 was used as input to calculate a predicted risk stratification for the LESS-RMC. The alpha level was set at p=.05. RESULTS: The number of identified landing errors captured with the LESS-RMC (6.9 ± 2.2) was statistically greater than the LESS (5.6 ± 2.1) (p&lt.001). A significant linear relationship was found between the LESS and LESS-RMC (R=0.811, Adj R2=.656, SEE=1.59, p&lt.001). A LESS-RMC cut-off score for the stratification of low and high knee injury risk was calculated to be 6.79. CONCLUSIONS: The bi-lateral assessment of MKP and overall asymmetry were significant variables that contributed to higher risk stratification scores with the LESS-RMC.
Monoclonal antibodies reactive with B-lymphocytes and histiocytes in paraffin sections (1985)

Representative sections of normal lymph nodes, cases of reactive lymphadenopathy, and Hodgkin's disease were examined using two monoclonal antibodies reactive in paraffin sections using an immunoperoxidase technique. Antibody LN-1 recognizes B-lymphocytes in follicles; antibody LN-2 recognizes a broader spectrum of B-cells, and also shows positivity with some monocytes/histiocytes. The pattern of immunostaining with these antibodies is described with particular reference to Hodgkin and Reed-Sternberg cells. Some of the implications are discussed.
Cardiac arrest due to poisoning (2007)

Cardiac arrest from poisoning results from direct effects on the cardiovascular or the central nervous system (CNS). Cardiac effects may be caused by perturbation of the autonomic system, antagonism of ion channels, or interference with myocardial metabolism. CNS active poisons cause cardiac arrest through either respiratory suppression (leading to asphyxial arrest) or CNS stimulation with seizures or severe agitation (and the resultant metabolic abnormalities). Restoration of hemodynamics often requires addressing the effects of the poisoning in addition to standard treatment of cardiac arrest.
Metal Fume‐Free Welding Technology for Advanced Semiconductor Grade Gas Delivery System (1995)

The most important part in the tubing construction of the ultraclean gas delivery system is the automatic butt welding technology. The welding process, in which metal needs to be turned into a molten state to be welded, always causes the generation of metal fumes. Manganese (Mn) is easier to evaporate and redeposit in the vicinity of the weld bead during the welding process because the vapor pressure of Mn is higher than that of other metal elements composed of stainless steel. It is revealed that the redeposited Mn is a trigger for the corrosion for a corrosive gas delivery system. The postwelding ultrapure water rinse has a good effect on removing the redeposited metals on the stainless steel surface. In an attempt to further suppress metal fumes generated during the welding process, the high‐speed single‐path narrow bead welding process is newly established. Its technique is characterized by a welding speed of 30 rpm, single path, and a bead width of 1 mm. Moreover, in order to reduce the generation of Mn fumes, the high quality material which reduces the Mn content in the base metal from the conventional 0.65% down to 0.01% is introduced and evaluated. As a result, the quantity of redeposited Mn on the downstream location of the weld bead is reduced to less than 1/3300 as a compared to that of the conventional welding technique (, bead width 2 mm). Therefore, the corrosion resistance around the weld bead is greatly enhanced in comparison with the conventional welding method.
Manganese oxide films with controlled oxidation state for water splitting devices through a combination of atomic layer deposition and post-deposition annealing (2016)

Manganese oxide thin films were obtained by a combination of atomic layer deposition and post-deposition annealing, and the viability of these thin films as thin film catalysts for solar hydrogen devices has been demonstrated.
Functional analysis of broadly tuned odorant receptors expressed in the mouse septal organ through patch-clamp recordings in an intact preparation and luciferase assay in a heterologous expression system (2010)

International audience
Modeling concepts and their relationships for corpus-based query auto-completion (2019)

Abstract Query auto-completion helps users to formulate their information needs by providing suggestion lists at every typed key. This task is commonly addressed by exploiting query logs and the approaches proposed in the literature fit well in web scale scenarios, where usually huge amounts of past user queries can be analyzed to provide reliable suggestions. However, when query logs are not available, e.g. in enterprise or desktop search engines, these methods are not applicable at all. To face these challenging scenarios, we present a novel corpus-based approach which exploits the textual content of an indexed document collection in order to dynamically generate query completions. Our method extracts informative text fragments from the corpus and it combines them using a probabilistic graphical model in order to capture the relationships between the extracted concepts. Using this approach, it is possible to automatically complete partial queries with significant suggestions related to the keywords already entered by the user without requiring the analysis of the past queries. We evaluate our system through a user study on two different real-world document collections. The experiments show that our method is able to provide meaningful completions outperforming the state-of-the art approach.
Raison d'etre of the Universiry in Community (2003)

departmental bulletin paper
Erratum: Author Correction. Management of ovarian cancer patients in affected areas during COVID-19 pandemic: Japan and Korea (2020)

This corrects the article on p. e65 in vol. 31, PMID: 32342678.
3‐D hydrodynamics generated in a stirred vessel by a multiple‐propeller system (1997)

Abstract The aim of this study is to optimize the position and the number of propellers in a non‐standard tall vessel. Laser sheet flow visualization experiments were carried out for selected geometrical arrangements which produced stable flow patterns and good transport between the propellers. Four double‐propeller arrangements corresponding to frequent industrial cases and a three‐propeller system have been chosen. Comparison of LDA measurements in the r‐z plane, dimensionless global parameters N Qp , Nt m , N p , E p and spatial distribution of local energy dissipation rate ϵ shows that a three‐propeller system is the most efficient.
A Relação entre a Prática de Exercício Físico e a Imagem Corporal (2021)

Background: Body image is considered a fundamental construct in society, being the practice of physical activity or physical exercise a promoter of a more robust body and of a greater satisfaction with the body image. The practice of physical activity or physical exercise is also a recommendation of the World Health Organization. Objectives: Understand the relationship between physical exercise and body image. Methods: Scientific articles were searched in three databases of peer-reviewed journals using the keywords “body image and physical exercise”. All the articles analyzed the relationship between the concepts of body image and physical exercise. Results: In a total of 75 articles, 12 duplicated publications were excluded, as well as 28 other publications that did not meet the inclusion criteria. Thus, 16 articles that show a relationship between the practice of physical exercise and bodyimage were analyzed. Conclusions: The present integrative literature review made it possible to verify that the practice of physical exercise influences both the perception of, and the satisfaction with a positive body image. It appears that it is the media that influence the concern with the concept of body image and the practice of physical exercise. However, a difference between genders can be perceived. While the Body Mass Index (BMI) is associated with body image, this is not the case with the practice of physical exercise. Intrinsic and extrinsic factors, such as the perception of body image, seem to influence the relationship that is established with the practice of physical activity and physical exercise.