gebhart/patrepeval huggingface dataset:
An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations (2004)

A method is presented for the efficient evaluation of long-range electrostatic forces in combined quantum mechanical and molecular mechanical (QM/MM) calculations of periodic systems. The QM/MM-Ewald method is a linear-scaling electrostatic method that utilizes the particle mesh Ewald algorithm for calculation of point charge interactions of molecular mechanical atoms and a real-space multipolar expansion for the quantum mechanical electrostatic terms plus a pairwise periodic correction factor for the QM and QM/MM interactions that does not need to be re-evaluated during the self-consistent field procedure. The method is tested in a series of molecular dynamics simulations of the ion-ion association of ammonium chloride and ammonium metaphosphate and the dissociative phosphoryl transfer of methyl phosphate and acetyl phosphate. Results from periodic boundary molecular dynamics (PBMD) simulations employing the QM/MM-Ewald method are compared with corresponding PBMD simulations using electrostatic cutoffs and with results from nonperiodic stochastic boundary molecular dynamics (SBMD) simulations, with cutoffs and with full electrostatics (no cutoff). The present method allows extension of linear-scaling Ewald methods to molecular simulations of enzyme and ribozyme reactions that use combined QM/MM potentials.
Physical design equivalencies in database conversion (1990)

As relational technology becomes increasingly accepted in commercial data processing, conversion of some of the huge number of existing navigational databases to relational databases is inevitable. It is thus important to understand how to recognize physical design modifications and enhancements in the navigational databases and how to convert them to equivalent relational terms as applicable.
认识极限——评《第一次全球革命》和《在极限之后》 (1993)

随着我们临近第二个千年的终结,关于人类正经历一场巨大转变的观点正被广泛接受。这部分归功于罗马俱乐部。尽管它带有孤芳自赏和“富人俱乐部”的意味,但它资助了许多系列出版物和讨论会,因而提高了世界各地人们对人类环境的许多方面的意识。其术浯“问题群”即相互关联的多个全球问题系列,已经成为语言的一部分。《第一次全球革命》是按下述观点取名的:一种(建立在先进交往技术和生物技术基础上的)新型社会正在世界各地同时成形。或者至少可以说,要不是债务危机和“贫”“富”鸿沟难以对付地加大,这种社会将会形成。因此,该书的很大一部分用来描述这些全球问题可能的解决办法。所提出的处方很好,但我必须指出它们并不特别新鲜。一大部分内容是关于三
Brown colour of ruby (1978)

Abstract The defects characteristic of brown pure ruby crystals coloured by specific growth conditions, annealing and irradiation are described. The comparsion of UV‐ and X‐rayed crystals is given. Brown or yellow colour is attributed to the O − centre which is formed by the electron transfer from O 2− .
Pushing the State of the Art with Multichannel A/D Converters (2005)

INTRODUCTION Like the rabbit decoy at dog races, the most demanding data-acquisition system requirements inherently stay ahead of commercial integrated-circuit analog-to-digital converter (ADC) performance. These extreme requirements have led to development—by both users and manufacturers—of many innovative “performance-enhancement” approaches that fulfill high-end data acquisition system needs while waiting for the next performance breakthrough.
A STUDY ON THE RADIOPACITY OF GLASS IONOMER CEMENTS (1993)

The aim of this study was to investigate the level of radiopacity of glass ionomer cements and to determine the optimum level of radiopacity that is the most compatible with the radiographic diagnosis of secondary caries. The experiments were performed in two parts. In the first part, the radiopacities of 9 glass ionomer cements (FI, FII, FI-LC, FII-LC, SI, SII, Vit, B-VLC, AC) and base materials(Ultra-Blend, Zinc phoaphate cements, Cavitec, Dycal) were measured by densitometer. Then all experimental materials were divided into 5 groups based on the level of radiopacity of enamel and dentin. In the second part, class III cavities with or without secondary caries were prepared in extracted anterior teeth. The representative materials of each group with different radiopacities were inserted into each cavity. The radiographs were interpreted by 15 dentists and seconsary caries were diagnosed according to a five-point confidence rating. Sensitivity and ROC analysis were used to compare observer performance. The following results were obtained : 1. The radipacity of glass ionomer cements varied between 1.111mm Al and 6.011mm Al equivalent. 2. Among experimental materials, three materials in group I had lower radiopacity than that of dentin. The radiopacity of two materials in group II slightly exeeded that of dentin. Three materials in group III had slightly lower radiopacity than that on enamel. The radiopacity of one material in group W was slightly higher than that of enamel. Four materals in group V had the radiopacity that exeeded over 2.0mm AI equivalent to that of enamel. 3. The group IV was the highest for sensitivity and the group V was the highest for ROC area. However, no significant differences were obtained among group II, III, IV and V (P
Design of a persistent programming environment in an object oriented language using clustering and composite objects (1991)

Describes how the object oriented and persistent paradigms are incorporated in a generic system for creating a persistent environment that interfaces between tools defined in a conventional object oriented language and a DBMS. The system is based on a software library of classes that together form a mechanism that can manage configurations of structured and unstructured data and can be employed recursively to define and manage composite objects. >
Summary of Biosurveillance-relevant statistical and data mining technologies (2002)

this document (or elsewhere) construct a detailed spatio-temporal probabilistic causal model of the population and use that model to infer the disease status of (1) the population and (2) each member of the population
Extract Domain-specific Paraphrase from Monolingual Corpus for Automatic Evaluation of Machine Translation (2016)

Paraphrase can help match synonyms or match phrases with the same or similar meaning, thus it plays an important role in automatic evaluation of machine translation. The traditional approaches extract paraphrase in general domain from bilingual corpus. Because the WMT16 metrics task consists of three subtasks, namely news domain, medical domain, and IT domain, we propose to extract domainspecific paraphrase tables from monolingual corpus to replace the general paraphrase table. We utilize the M-L approach to filter the large scale general monolingual corpus into a domain-specific sub-corpus, and exploit Markov Network model to extract paraphrase tables from the sub-corpus. The experimental results on WMT15 Metrics task show that METEOR metric using the domain-specific paraphrase tables outperforms that using the paraphrase table in general domain extracted from the bilingual corpus.
Effect of Water Potential on Conidial Germination and Antagonism of <i>Ulocladium atrum</i> Against <i>Botrytis cinerea</i> (2001)

ABSTRACT The saprophytic fungus Ulocladium atrum was selected for its ability to competitively exclude Botrytis spp. from aboveground necrotic plant tissues which can play a crucial role in the epidemiology of diseases caused by necrotrophic Botrytis spp. Fungal growth in necrotic aboveground tissues can be hampered by fluctuating water availability. Adaptation to these adverse conditions is a key factor for the successful establishment of an antagonist population in this niche. Conidia of U. atrum germinated at water potentials between -1 and -7 MPa on water agar. Germinated conidia survived one to three interruptions of moist incubation by periods at -10 or -42 MPa. The speed of germination was significantly slower with interruption of the moist period as compared with the control, which had continuously moist incubation. However, the maximum germination percentage was the same for conidia incubated with or without interruption of the moist incubation. In bioassays with necrotic cyclamen leaves at -1, -3, and -7 MPa, U. atrum significantly reduced the sporulation of B. cinerea by more than 80%. The results demonstrate that U. atrum tolerates water stress during competitive substrate colonization with B. cinerea. The antagonist is, therefore, an attractive candidate for field applications on aboveground tissues.
Genetic polymorphism of mephenytoin p(4′)‐hydroxylation: difference between Orientals and Caucasians. (1985)

The genetically controlled mephenytoin p(4')-hydroxylation capacity was determined in 118 Caucasians and 70 Orientals. After an oral dose of 50 or 100 mg of racemic mephenytoin, the amount of p(4')-hydroxymephenytoin in 24 h urine was measured by gas chromatography. Bimodal distribution was found with 9/70 (13%) Orientals and 5/118 (4%) Caucasians demonstrating deficient p(4')-hydroxylation. The statistically significant difference between Orientals and Caucasians (P less than 0.05) was accounted for by the high incidence of poor metabolizers among the Japanese subjects, 7/31 (23%). The frequency among Chinese subjects, 2/39 (5%), was similar to the frequency among Caucasians.
Structure Determination of Homoleptic Au<sup>I</sup>, Ag<sup>I</sup>, and Cu<sup>I</sup> Aryl/Alkylethynyl Coordination Polymers by X‐ray Powder Diffraction (2005)

This article describes the structure determination of five homoleptic d(10) metal-aryl/alkylacetylides [RC triple bond CM] (M=Cu, R=tBu 1, nPr 2, Ph 3; R=Ph, M=Ag 4; Au 5) by using X-ray single-crystal and powder diffraction. Complex 1.C6H6 reveals an unusual Cu20 catenane cluster structure that has various types of tBuC triple bond C-->Cu coordination modes. By using this single-crystal structure as a starting model for subsequent Rietveld refinement of X-ray powder diffraction data, the structure of the powder synthesized from CuI and tBuC triple bond CH was found to have the same structure as 1. Complex 2 has an extended sheet structure consisting of discrete zig-zag Cu4 subunits connected through bridging nPrC triple bond C groups. Complex 3 forms an infinite chain structure with extended Cu-Cu ladders (Cu-Cu=2.49(4)-2.83(2) A). The silver(I) congener 4 is iso-structural to 3 (average Ag-Ag distance 3.11 A), whereas the gold(I) analogue 5 forms a Au...Au honeycomb network with PhC triple bond C pillars (Au-Au=2.98(1)-3.26(1) A). Solid-state properties including photoluminescence, nu(C triple bond C) stretching frequencies and thermal stability of these polymeric systems are discussed in the context of the determined structures.
A software test program generator for verifying system-on-chips (2006)

Design verification is crucial for successful systems-on-chips (SoCs). However, validating and proving the correctness of SoCs is often a bottleneck in the design project. This paper presents a technique to test the SoC at the system level using software application based programs. Our software application level verification methodology (SALVEM) employs test programs composed of dynamic sequences of software code segments. The SALVEM system implements a test generator to create these software test programs automatically. Experiments were conducted applying SALVEM tests to the Altera Nios SoC. A feedback verification flow is also feasible in our SALVEM system. SALVEM test runs are analyzed to direct the test generator toward important SoC scenarios.
Study of an adaptive quantizer (1967)

An adjustable uniform quantizer dependent on observation of blocks of quantized samples is investigated. In this quantizer, the range the samples are expected to occupy within a block is predicted from observation of the previous block. Then the upper and lower saturation levels of the quantizer are adjusted independently to correspond to this predicted range. This procedure is repeated for each new observed block of samples. The adaptive quantizer is evaluated by means of a computer simulation, comparing it to a uniform quantizer with fixed saturation levels. The system is evaluated for television signals, spacecraft engineering sensor signals, and a multiple Gaussian Markov process. For the television signals, the adaptive quantizer acquires a "variable-range" mode of operation, making use of coherence between successive lines in a frame to achieve a reduction in error. When processing the other signals, the adaptive quantizer acquires a "fixed-range variable-mean" mode of operation achieving reductions in mean squared quantization error from 30 to 90 percent. A comparison with an ideal quantizer illustrates the ability of the adaptive quantizer to make effective use of coherence between samples to achieve a reduction in quantization error.
Methods for Structural Analysis and Debugging of Modelica Models (2002)

A significant part of the simulation design effort is spent on detecting deviations from the specifications and subsequently localizing the source of errors. Employment of debugging environments that control the correctness of the developed source code is an important factor in reducing the time and cost of software development in classical programming languages. Currently, few or no tools are available to assist developers when debugging declarative equation based modeling languages. To begin to address this need we have developed an efficient debugging framework for Modelica and have adapted traditional debugging techniques and algorithms to it. The developed algorithms and methods help to statically detect and repair a broad range of errors without having to execute the simulation model. Several simulation models and examples are given in this paper in order to illustrate the main situations when over and under-constraining equations can appear in the system. Error detection and error solving strategies for those cases are also given.
Use of Yeast Cell Recycling for Rapid Ethanol Production from Molasses (1983)

Utilisation d'une technique de recyclage de cellules pour l'etude comparative de 17 souches de Saccharomyces cerevisiae du point de vue du nombre maximum de cycles de fermentation, taux de production et rendement dans la production d'ethanol a partir de melasse
A Sign Language to Text Converter Using Leap Motion (2016)

This paper presents a prototype that can convert sign language into text. A Leap Motion controller was utilised as an interface for hand motion tracking without the need of wearing any external instruments. Three recognition techniques were employed to measure the performance of the prototype, namely the Geometric Template Matching, Artificial Neural Network and Cross Correlation. 26 alphabets from American Sign Language were chosen for training and testing the proposed prototype. The experimental results showed that Geometric Template Matching achieved the highest recognition accuracy compared to the other recognition techniques.
A Cytolysin, Θ-Toxin, Preferentially Binds to Membrane Cholesterol Surrounded by Phospholipids with 18-Carbon Hydrocarbon Chains in Cholesterol-Rich Region1 (1991)

We have previously suggested the existence of two distinctive states of cholesterol in erythrocyte and lymphoma cell membranes as revealed by high- and low-affinity binding sites for theta-toxin of Clostridium perfringens [Ohno-Iwashita, Y., Iwamoto, M., Mitsui, K., Ando, S., & Nagai, Y. (1988) Eur. J. Biochem. 176, 95-101; Ohno-Iwashita, Y., Iwamoto, M., Ando, S., Mitsui, K., & Iwashita, S. (1990) Biochim. Biophys. Acta 1023, 441-448]. To understand factor(s) which determine membrane cholesterol heterogeneity, we analyzed toxin binding to large unilamellar liposomes composed of cholesterol and phospholipids (phosphatidylcholine/phosphatidylglycerol = 82:18, mol/mol). Liposomes containing phospholipids with 18-carbon hydrocarbon chains at both positions 1 and 2 of the glycerol have both high- and low-affinity toxin-binding sites with Kd values similar to those of intact erythrocytes, whereas liposomes with hydrocarbon chains containing 16 or fewer carbons at either position 1 or 2 have only low-affinity toxin-binding sites. The cholesterol/phospholipid ratio, in addition to the length of phospholipid hydrocarbon chain, also determines the number of toxin-binding sites, indicating that at least these two factors determine the topology of membrane cholesterol by creating distinctively different affinity sites for the toxin. Since theta-toxin binding detects specific populations of membrane cholesterol that are not detectable by the measurements of susceptibility to cholesterol oxidase and cholesterol desorption from membranes, the toxin could provide a unique probe for studying the organization of cholesterol in membranes.
Serotonin Inhibits Voltage-Gated K <sup>+</sup> Currents in Pulmonary Artery Smooth Muscle Cells (2006)

Multiple lines of evidence indicate that serotonin (5-hydroxytryptamine [5-HT]) and voltage-gated K+ (KV) channels play a central role in the pathogenesis of pulmonary hypertension (PH). We hypothesized that 5-HT might modulate the activity of KV channels, therefore establishing a link between these pathogenetic factors in PH. Here, we studied the effects of 5-HT on KV channels present in rat pulmonary artery smooth muscle cells (PASMC) and on hKV1.5 channels stably expressed in Ltk- cells. 5-HT reduced native KV and hKV1.5 currents, depolarized cell membrane, and caused a contraction of isolated pulmonary arteries. The effects of 5-HT on KV currents and contraction were markedly prevented by the 5-HT2A receptor antagonist ketanserin. Incubation with inhibitors of phospholipase C (U73122), classic protein kinase Cs (Gö6976), or tyrosine kinases (genistein and tyrphostin 23), the cholesterol depletion agent beta-cyclodextrin or concanavalin A, an inhibitor of endocytotic processes, also prevented the effects of 5-HT. In homogenates from pulmonary arteries, 5-HT2A receptors and caveolin-1 coimmunoprecipitated with KV1.5 channels, and this was increased on stimulation with 5-HT. Moreover, KV1.5 channels were internalized when cells were stimulated with 5-HT, and this was prevented by concanavalin A. These findings indicate that activation of 5-HT2A receptors inhibits native KV and hKV1.5 currents via phospholipase C, protein kinase C, tyrosine kinase, and a caveolae pathway. KV channel inhibition accounts, at least partly, for 5-HT-induced pulmonary vasoconstriction and might play a role in PH.
[Summing up of functioning of the system of compulsory medical insurance in the Russian Federation and prospects for its formation in Ukraine]. (2003)

Submitted in the paper are data obtained as a result of analyzing and pooling information now available about positive and negative sequels of introduction in the Russian Federation of a compulsory medical insurance. Emphasis is placed on the relevance of, and need for, taking account of practical experience gained by the Russian Federation in deciding on the question about time and expediency of the start of a similar reform in Ukraine and on the importance of use of innovational approaches and technology at the stage of its planning.
Nanofibrous Membranes Containing Reactive Groups:  Electrospinning from Poly(acrylonitrile-<i>c</i><i>o</i>-maleic acid) for Lipase Immobilization (2005)

Novel nanofibrous membranes containing reactive carboxyl groups were fabricated from poly(acrylonitrile-co-maleic acid) (PANCMA) by the electrospinning process. The morphology and fiber diameter were analyzed with field emission scanning electron microscopy. It was found that the fiber diameter could be varied from 100 to 600 nm by changing the solution concentration. Lipase from Candida rugosa was covalently immobilized onto the membrane surface via the activation of carboxyl groups in the presence of 1-ethyl-3-((dimethylamino)propyl)carbodiimide hydrochloride/N-hydroxylsuccinimide. The properties of the immobilized lipases on the nanofibrous and hollow fiber PANCMA membranes were measured. It was found that, compared with the hollow fiber membrane, the enzyme loading and the activity retention of the immobilized lipase on the nanofibrous membrane increase from 2.36 ± 0.06 to 21.2 ± 0.7 mg/g and from 33.9 to 37.6%, respectively. The kinetic constants of the free and immobilized lipases, Km and Vmax, were assayed. Results indicate that the Vmax values are similar for both immobilized enzymes, while the Km value of the immobilized enzyme decreases from 1.36 on the hollow fiber membrane to 0.98 on the nanofibrous membrane. The studied lipase-immobilized nanofibers can be used as biocatalysts for polyester synthesis and/or in situ formation of nanofiber reinforcement composites.
Loosening of total hip arthroplasty. Diagnosis by vibration analysis (1995)

The early diagnosis of aseptic loosening of a total hip replacement by plain radiography, scintigraphy and arthrography has been shown to be unreliable. It has been suggested that it may be possible to distinguish between a secure and a loose prosthesis using a vibration technique. We have assessed the use of this technique in vitro using models of early and late loosening. Late loosening with an unstable prosthesis can be reliably detected by vibration analysis, but this method was shown to have a very poor diagnostic sensitivity in early loosening when there is no obvious prosthetic instability.
Prevention by the NMDA receptor antagonist, MK801 of neuronal loss produced by tetanus toxin in the rat hippocampus (1990)

1. The behavioural and neuropathological effects of tetanus toxin, microinjected directly into the hippocampus, were studied in rats. 2. A single dose (1000 minimum lethal doses, MLDs) of tetanus toxin, injected unilaterally into the hippocampus produced a time-dependent neuronal loss in the CA1 pyramidal cell layer. In comparison with the contralateral, untreated side these effects became statistically significant (P less than 0.05) 7 days (22.0 +/- 1.1% reduction) and 10 days (29.2 +/- 1.7% reduction) after the injection. No significant changes were observed 7 days after treatment with 500 MLDs whereas a reduction of 37.5 +/- 3.1% in the CA1 area cell number was produced 4 days after the injection of 2000 MLDs. 3. Behavioral stimulatory effects were also induced by tetanus toxin (1000 MLDs) within 48 h of the injection and these culminated in generalized convulsions 5-7 days later. Convulsions were observed after a shorter period of latency in rats receiving 2000 MLDs tetanus toxin whereas 500 MLDs were ineffective. 4. No behavioural and neuropathological effects were observed in rats treated with neutralized tetanus toxin (1000 MLDs), bovine serum albumin or phosphate buffer. 5. Pretreatment with MK801 (0.3 mg kg-1, i.p., given 1 h before and after the injection with tetanus toxin and then once daily for 4 or 7 days) prevented the behavioural and neuropathological effects induced by tetanus toxin (1000-2000 MLDs). In addition, such treatment fully protected the animals from the lethal effects induced by 1000 MLDs tetanus toxin. In addition, such treatment fully protected the animals from the lethal effects induced by 1000MLDs tetanus toxin. By contrast, pretreatment with diazepam (3.Omgkg-1, i.p.) using the same schedule as for MK801 did not antagonize the effects of tetanus toxin (1000-2000 MLDs). 6. In conclusion, the present experiments have demonstrated that the intrahippocampal injection of tetanus toxin produces in rats a dose- and time-dependent behavioural stimulation and neuronal loss in the CAl pyramidal cell layer which can be prevented by the non-competitive NMDA antagonist, MK801.
Explizite Darstellungsformeln GREENscher Funktionen von kovarianten Wellengleichungen im schwachen Gravitationsfeld. I. Skalare D'ALEMBERT-Gleichung (1973)

The scalar wave equation in an external gravitational field is considered. In the weakfield approximation, the time-symmetric GREEN's function is built up via the invariant defining equation to first order in the perturbation parameter. The coefficients of the distributions are represented by four-dimensional FOURIER integrals containing the FOURIER transform of the first-order gravitational potential and KUMMER's functions.