gebhart/patrepeval huggingface dataset:
Very fast prediction and rationalization of p<i>K</i><sub>a</sub> values for protein–ligand complexes (2008)

The PROPKA method for the prediction of the pK(a) values of ionizable residues in proteins is extended to include the effect of non-proteinaceous ligands on protein pK(a) values as well as predict the change in pK(a) values of ionizable groups on the ligand itself. This new version of PROPKA (PROPKA 2.0) is, as much as possible, developed by adapting the empirical rules underlying PROPKA 1.0 to ligand functional groups. Thus, the speed of PROPKA is retained, so that the pK(a) values of all ionizable groups are computed in a matter of seconds for most proteins. This adaptation is validated by comparing PROPKA 2.0 predictions to experimental data for 26 protein-ligand complexes including trypsin, thrombin, three pepsins, HIV-1 protease, chymotrypsin, xylanase, hydroxynitrile lyase, and dihydrofolate reductase. For trypsin and thrombin, large protonation state changes (|n| > 0.5) have been observed experimentally for 4 out of 14 ligand complexes. PROPKA 2.0 and Klebe's PEOE approach (Czodrowski P et al. J Mol Biol 2007;367:1347-1356) both identify three of the four large protonation state changes. The protonation state changes due to plasmepsin II, cathepsin D and endothiapepsin binding to pepstatin are predicted to within 0.4 proton units at pH 6.5 and 7.0, respectively. The PROPKA 2.0 results indicate that structural changes due to ligand binding contribute significantly to the proton uptake/release, as do residues far away from the binding site, primarily due to the change in the local environment of a particular residue and hence the change in the local hydrogen bonding network. Overall the results suggest that PROPKA 2.0 provides a good description of the protein-ligand interactions that have an important effect on the pK(a) values of titratable groups, thereby permitting fast and accurate determination of the protonation states of key residues and ligand functional groups within the binding or active site of a protein.
Effects of virginiamycin against experimentally induced necrotic enteritis in broiler chickens vaccinated or not with an attenuated coccidial vaccine (2013)

Necrotic enteritis (NE) is a deadly poultry disease caused by Clostridium perfringens. In-feed antibiotics such as virginiamycin (Vm) are commonly used in many countries to control NE. A ban on in-feed antibiotics usage in some European Union countries has caused an increase in the incidence of NE. In the present investigation, first, the effects of a live attenuated coccidial vaccine on the severity of experimentally induced NE in broilers and the role of Vm in prevention of disease were assessed. Second, we studied whether Vm, salinomycin (Sm), or both would help to reduce the severity of NE. The results of the first study showed that although the administration of a double dose of an attenuated coccidial vaccine led to a higher morbidity and mortality among C. perfringens-challenged birds, Vm prevented mortalities and improved the performance parameters among the vaccinated birds. In the second study, administration of Vm and Sm for 30 d were efficacious in preventing NE induced by C. perfringens which had been previously isolated from acute cases of NE in broiler farms. However, the short-term effects of in-feed Vm against NE, although evident in reducing the mortalities, were not satisfactory. This study provides further evidence that in-feed Vm benefits the poultry industry by prevention of NE.
Perspective: Assessing the Clinical Utility of Serum CTX in Postmenopausal Osteoporosis and Its Use in Predicting Risk of Osteonecrosis of the Jaw (2009)

Bone turnover markers (BTMs) have become increasingly important in the management of postmenopausal osteoporosis (PMO). In bisphosphonate-treated women with PMO, BTMs can provide early indications of treatment efficacy, are predictors of BMD response and fracture risk reduction, and are potentially useful for monitoring patient compliance. The bone resorption marker serum C-telopeptide cross-link of type 1 collagen (sCTX) has shown high sensitivity and specificity for the detection of increased bone resorption. Recently, sCTX has been singled out as a potential indicator of risk of osteonecrosis of the jaw (ONJ) in patients receiving oral bisphosphonates who require oral surgery. However, whether BTMs are capable of predicting ONJ risk and whether sCTX is usable for this purpose are controversial questions. This article presents an overview of the current literature regarding critical issues affecting the clinical utility of BTMs (including variability and reference ranges) and the current applications of BTMs in PMO management, with a focus on sCTX. Last, the appropriateness of using sCTX to predict ONJ risk in women receiving oral bisphosphonates for PMO is evaluated.
Fault-Tolerant Cluster-Wise Clock Synchronization for Wireless Sensor Networks (2005)

Wireless sensor networks have received a lot of attention recently due to their wide applications, such as target tracking, environment monitoring, and scientific exploration in dangerous environments. It is usually necessary to have a cluster of sensor nodes share a common view of a local clock time, so that all these nodes can coordinate in some important applications, such as time slotted MAC protocols, power-saving protocols with sleep/listen modes, etc. However, all the clock synchronization techniques proposed for sensor networks assume benign environments; they cannot survive malicious attacks in hostile environments. Fault-tolerant clock synchronization techniques are potential candidates to address this problem. However, existing approaches are all resource consuming and suffer from message collisions in most of cases. This paper presents a novel fault-tolerant clock synchronization scheme for clusters of nodes in sensor networks, where the nodes in each cluster can communicate through broadcast. The proposed scheme guarantees an upper bound of clock difference between any nonfaulty nodes in a cluster, provided that the malicious nodes are no more than one third of the cluster. Unlike the traditional fault-tolerant clock synchronization approaches, the proposed technique does not introduce collisions between synchronization messages, nor does it require costly digital signatures.
Porous nitrogen-doped carbon/MnO coaxial nanotubes as an efficient sulfur host for lithium sulfur batteries (2018)

As a promising candidate for next generation energy storage devices, lithium sulfur (Li-S) batteries still confront rapid capacity degradation and low rate capability. Herein, we report a well-architected porous nitrogen-doped carbon/MnO coaxial nanotubes (MnO@PNC) as an efficient sulfur host material. The host shows excellent electron conductivity, sufficient ion transport channels and strong adsorption capability for the polysulfides, resulting from the abundant nitrogen-doped sites and pores as well as MnO in the carbon shell of MnO@PNC. The MnO@PNC-S composite electrode with a sulfur content of 75 wt.% deliveries a specific capacity of 802 mAh·g–1 at a high rate of 5.0 C and outstanding cycling stability with a capacity retention of 82% after 520 cycles at 1.0 C.
SRTM data Characterization in urban areas (2012)

The availability of Shuttle Radar Topography Mission (SRTM) data opens the possibility to characterize urban areas by means of this sensor all over the world. In particular, the global digital elevation model (DEM) can provide a three-dimensional atlas of urban agglomerates. However, the coarse ground resolution and the problems due to radar imaging of the complex urban environments do not allow a precise characterization of urban features. This work is aimed to a first assessment of building detection in urban areas using SRTM DEMs. We considered data over Los Angeles and Salt Lake City, and showed that, despite the above mentioned problems, it is still possible to detect tall structures and identify the major buildings in the area. Due to the coarseness of the data, classical algorithms for building detection and recognition are not immediately useful, but a comparison with a ground survey for the Wilshire Corridor in Los Angeles provides a first evaluation of the usefulness of SRTM data for urban applications. 1.
Active Noise Control for Motorcycle Helmet (2011)

Abstract—This paper presents an active noise control (ANC) system for motorcycle helmets. The characteristics of the motorcycle noise were studied. Experimental setup with real ambience of a person riding a motorcycle, wearing a helmet under noisy conditions, was built to measure transfer functions for computer simulations and to conduct real-time experiments. Simulation and experiment results show the feasibility of using ANC system for motorcycle helmets to reduce noise. Keywords—Active noise control (ANC), FXLMS algorithm, motorcycle helmet, real time experiments. I.
Private Enforcement of Public Policy (1985)

Regulation consists of both formulating policies and designing mechanisms to implement those policies. Much attention has been focused on the desirability and formulation of socially efficient policies. However, proposals for regulatory reform often assume that policies, once designed, will function faultlessly. In fact, there are often significant obstacles to efficiency in implementing public policy, because government agencies charged with policy implementation do not have the correct economic incentives. Although the social costs and benefits of government programs are greatly affected by the set of rules used to implement them, little attention has been devoted to designing mechanisms to efficiently implement these programs.
Poids et équivalence des codes linéaires (1987)

impression de ce fichier doit contenir la prsente mention de copyright.
Development of microencapsulated norgestimate as a long-acting contraceptive. (1984)

This chapter reports the development of a biodegradable polymer formulation of norgestimate using a microcapsulation technique and discusses the potential of microencapsulated norgestimate as a long-acting contraceptive. Norgestimate is a new progestin that possesses both progestational and antiovulatory activities in laboratory animals. In the baboon norgestimate has an apparent endometrial sparing effect and provides better menstrual bleeding control than other progestins. The microcapsule product developed in the authors laboratory is a free-floating powder of spherical particles 4-250 mcm in diameter with norgestimate dispersed 20-70 wt % within biodegradable polymers. After in vitro characterization of the norgestimate in vivo dose-response studies were conducted to determine efficacy and the onset and duration of contraceptive effect. Treatment with various doses of norgestimate microcapsules completely suppressed ovarian function for up to 6 months in a dose-related manner. Comparison of serum estrogen and progesterone levels in baboons treated with a single intramuscular injection with 50 mg of norgestimate microcapsules made of poly (dl-lactide) indicated that sufficient norgestimate was delivered to block ovarian function for 6-7 months while a co-polymer formulation of the same dose suppressed ovarian function for about 3 months. These results suggest that the use of norgestimate in a microcapsule system may provide a viable new long-acting contraceptive. In contrast to other progestins norgestimate has no apparent adverse effects on any of the endometrial components eliminating breakthrough bleeding.
Urban Link Travel Time Prediction Based on a Gradient Boosting Method Considering Spatiotemporal Correlations (2016)

The prediction of travel times is challenging because of the sparseness of real-time traffic data and the intrinsic uncertainty of travel on congested urban road networks. We propose a new gradient–boosted regression tree method to accurately predict travel times. This model accounts for spatiotemporal correlations extracted from historical and real-time traffic data for adjacent and target links. This method can deliver high prediction accuracy by combining simple regression trees with poor performance. It corrects the error found in existing models for improved prediction accuracy. Our spatiotemporal gradient–boosted regression tree model was verified in experiments. The training data were obtained from big data reflecting historic traffic conditions collected by probe vehicles in Wuhan from January to May 2014. Real-time data were extracted from 11 weeks of GPS records collected in Wuhan from 5 May 2014 to 20 July 2014. Based on these data, we predicted link travel time for the period from 21 July 2014 to 25 July 2014. Experiments showed that our proposed spatiotemporal gradient–boosted regression tree model obtained better results than gradient boosting, random forest, or autoregressive integrated moving average approaches. Furthermore, these results indicate the advantages of our model for urban link travel time prediction.
Rechtsdurchsetzung per Abmahnung bei Kennzeichenrechtsverletzungen im Internet. (2001)

Analysis of data from some 8,300 adults, ages 25-74, shows an inverse relationship between the probability of having a masticatory handicap and socioeconomic status: lower socioeconomic status is associated with higher probability of having a masticatory handicap. Further, adults with a masticatory handicap among the low socioeconomic group have significantly lower intakes, adjusted for age, gender, and body mass, of calories and some nutrients than the non-handicapped. In the former, there is also a higher probability of three dietary-related chronic conditions developing: hypertension, heart attack, and diabetes mellitus. A masticatory handicap appears to have little effect on nutrient intake or the development of the chronic conditions among the high socioeconomic group. The evidence suggests that masticatory handicap is an added risk factor among the low socioeconomic group for these chronic conditions.
Comparison of Phototherapy (UV-B) and Photochemotherapy (PUVA) for Clearing and Maintenance Therapy of Psoriasis (1984)

One hundred eighty-three patients with psoriasis were treated with UV-B irradiation or oral methoxsalen plus longwave UV light (PUVA). Patients treated with PUVA, in the initial and maintenance period, achieved in general a higher therapeutic score (95% to 100% clearance) than those receiving UV-B therapy. However, taking 80% to 100% improvement as criterion, no difference was found between initial UV-B and PUVA therapy, if less than 50% of the skin surface was affected by psoriasis. If more than 50% of the skin was involved, PUVA was better than UV-B therapy. The maintenance treatment frequency for the UV-B-treated patients for more than a year seemed to be higher than for PUVA-treated patients. A positive correlation was found between response to sunbathing (questionnaire survey) and the response to UV-B phototherapy. An extra UV-B treatment to the leg lesions appeared useless.
The engineering design of the stretch computer (1959)

The Stretch Computer project was started in order to achieve two orders of magnitude of improvement in performance over the then existing 704. Although this computer, like the 704, is aimed at scientific problems such as reactor design, hydrodynamics problems, partial differential equations etc., its instruction set and organization are such that it can handle with ease data-processing problems normally associated with commercial applications, such as processing of alphanumeric fields, sorting, and decimal arithmetic.
결혼이주여성의 사회적 관계 양상을 통해 본 사회통합의 과제 (2013)

본 연구는 결혼이주여성의 사회적 관계 맺기 방식의 전개가 향후 이들의 한국사회 통합에 중요한 의미를 갖게 된다는 문제인식하에 결혼이주여성의 사회적 관계 유형과 결혼전후의 제반 양상, 나아가 한국사회 적응과의 관계를 분석하였다. 이를 위하여 경상권과 충청권 8개 시군에 거주하는 중국, 베트남, 필리핀, 일본, 캄보디아 결혼이주여성 540명을 대상으로 조사를 실시하였다. 이들 결혼이주여성이 한국에서 맺고 있는 가까운 사람의 총수를 변수로 하여 이들의 사회적 관계를 한국인 편향형, 모국인 편향형, 균형형, 소외형의 4가지로 유형화하하고 관련 변수와의 관계를 분석하였다. 분석결과, 소외형 집단은 다른 집단에 비하여 모든 면에서 낮은 사회적 통합수준을 보였고 모국인 편향형 역시 낮은 통합수준을 보였다. 한국에 이주한 결혼이주여성은 가족모두가 이주하지 않고 혼자 이주하는 특성이 있기 때문에 한국인 편향형이 상대적으로 한국생활만족도나 의사소통역량이 가장 높은 것으로 나타났다. 균형형 집단은 사회참여도가 가장 높게 나타나 이 집단이 주변 정보나 자원확보에 있어 유리한 점이 있음을 알 수 있다. 또한 결혼이주여성의 한국어 능력수준, 차별경험정도, 한국인과의 관계맺기에 대한 가족의 지지 등은 이들의 사회적 통합에 중요한 영향을 미치는 것으로 나타났다. 반면, 지역자원 활용과 서비스 수혜정도는 기대만큼 큰 영향을 미치지는 못하는 것으로 나타났다.
The interaction of fibronectin fragments with cultured cells and isolated nuclei. (1986)

125I-fibronectin was partially digested by trypsin and the interaction of the labelled fragments produced with cultured cells and isolated nuclei was studied. Fragments not only became associated with the surface of cultured cells but a significant amount of radioactivity remained associated with the cell pellet following trypsin treatment, indicating that certain fragments may have been internalized. In addition to binding at the cell surface, fibronectin fragments also showed the ability to bind to isolated nuclei in a dose-dependent nonsaturable manner. Considerably reduced binding was observed at 4 degrees C compared to that at 25 degrees C. Cells allowed to grow and proliferate in the presence of 125I-fibronectin also incorporated the label onto their cell surface. A significant proportion of radioactivity again remained associated with the cell pellet after trypsin treatment and on subsequent fractionation approximately one-half of this radioactivity was found to co-purify with the isolated nuclear pellet in the form of low molecular weight peptides Mr 20,000 to 50,000.
Cyclohex-2-ene-1,4-dione (1965)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTCyclohex-2-ene-1,4-dioneEdgar W. Garbisch Jr.Cite this: J. Am. Chem. Soc. 1965, 87, 21, 4971–4972Publication Date (Print):November 1, 1965Publication History Published online1 May 2002Published inissue 1 November 1965https://pubs.acs.org/doi/10.1021/ja00949a063https://doi.org/10.1021/ja00949a063research-articleACS PublicationsRequest reuse permissionsArticle Views215Altmetric-Citations16LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts
Liquid-crystal composites with controlled photoluminescence of CdSe/ZnS semiconductor quantum rods (2011)

Liquid-crystal (LC) composites based on a combination of different acrylates and pentylcyanobiphenyl and containing CdSe/ZnS semiconductor quantum nanorods have been investigated. Samples of electro-optical cells with planar or homeotropic structures (depending on the acrylate type) have been obtained. The morphology of LC composite formation has been studied using luminescence techniques. It is shown that these composites are gel-like LC media, where the formation of dispersed and network structures in the cells plays a stabilizing role. The role of the electron transfer reactions during polymerization and the features of the kinetics of the Freedericksz effect (reorientation in an electric field) are discussed.
Topic Detection by Clustering Keywords (2008)

We consider topic detection without any prior knowledge of category structure or possible categories. Keywords are extracted and clustered based on different similarity measures using the induced k-bisecting clustering algorithm. Evaluation on Wikipedia articles shows that clusters of keywords correlate strongly with the Wikipedia categories of the articles. In addition, we find that a distance measure based on the Jensen-Shannon divergence of probability distributions outperforms the cosine similarity. In particular, a newly proposed term distribution taking co-occurrence of terms into account gives best results.
Note on Self-Checking Checkers (1974)

Totally self-checking checkers for k-out-of-(2k + 1), (k + 1)-out-of-(2k + 1), and k-out-of-2k codes are given. The new checkers for the k-out-of-2k codes require only 2k tests to detect all stuck-at faults.
Automatic attention to emotional stimuli: Neural correlates (2004)

We investigated the capability of emotional and nonemotional visual stimulation to capture automatic attention, an aspect of the interaction between cognitive and emotional processes that has received scant attention from researchers. Event-related potentials were recorded from 37 subjects using a 60-electrode array, and were submitted to temporal and spatial principal component analyses to detect and quantify the main components, and to source localization software (LORETA) to determine their spatial origin. Stimuli capturing automatic attention were of three types: emotionally positive, emotionally negative, and nonemotional pictures. Results suggest that initially (P1: 105 msec after stimulus), automatic attention is captured by negative pictures, and not by positive or nonemotional ones. Later (P2: 180 msec), automatic attention remains captured by negative pictures, but also by positive ones. Finally (N2: 240 msec), attention is captured only by positive and nonemotional stimuli. Anatomically, this sequence is characterized by decreasing activation of the visual association cortex (VAC) and by the growing involvement, from dorsal to ventral areas, of the anterior cingulate cortex (ACC). Analyses suggest that the ACC and not the VAC is responsible for experimental effects described above. Intensity, latency, and location of neural activity related to automatic attention thus depend clearly on the stimulus emotional content and on its associated biological importance.
Amplified fragment length polymorphism (AFLP) studies on Indian Cycas species (2011)

Amplified fragment length polymorphism (AFLP) technology was used to reveal the genetic variation in six species of Cycas collected from eleven natural populations. Two sets of primer with 4-selective nucleotides were used in this study and 78% polymorphism was found. The results correlated with geographical distribution of the plants and grouped into four. This study is highly useful in the delimitation of Indian Cycas species which has been enunciated as highly endangered taxa by IUCN Red Data List.
Epidemiologic and economic impact of advanced heart failure (1996)

As the final common pathway in many forms of cardiovascular disease, heart failure is a major public health problem in the United States. It is the only cardiovascular condition that is increasing in incidence, prevalence, and mortality. The economic impact of heart failure is staggering and is likely to escalate as increasing numbers of people are saved from premature death attributable to coronary heart disease. This article reviews the incidence, prevalence, prognosis, risk factors, and economic impact of this common and usually lethal condition.