Miracle-dz/UniFAR-FTUs huggingface dataset:
Locally accessible conformations of proteins: Multiple molecular dynamics simulations of crambin

Multiple molecular dynamics (MD) simulations of crambin with different initial atomic velocities are used to sample conformations in the vicinity of the native structure. Individual trajectories of length up to 5 ns sample only a fraction of the conformational distribution generated by ten independent 120 ps trajectories at 300 K. The backbone atom conformational space distribution is analyzed using principal components analysis (PCA). Four different major conformational regions are found. In general, a trajectory samples only one region and few transitions between the regions are observed. Consequently, the averages of structural and dynamic properties over the ten trajectories differ significantly from those obtained from individual trajectories. The nature of the conformational sampling has important consequences for the utilization of MD simulations for a wide range of problems, such as comparisons with X‐ray or NMR data. The overall average structure is significantly closer to the X‐ray structure than any of the individual trajectory average structures. The high frequency (less than 10 ps) atomic fluctuations from the ten trajectories tend to be similar, but the lower frequency (100 ps) motions are different. To improve conformational sampling in molecular dynamics simulations of proteins, as in nucleic acids, multiple trajectories with different initial conditions should be used rather than a single long trajectory.
Creating a Taxonomy of Statistical Methods using Text

Abstract The United Nations Economic Commission for Europe (UNECE) holds an annual workshop on Statistical Data Editing with a focus on official surveys. The 2017 workshop organizers formed subgroups who were tasked to come up with ideas to foster the implementation of good practices and international collaboration among the statistical offices of member countries. One proposal from the subgroups was to conduct a classification of existing methods for data editing and imputation based on papers presented in previous UNECE work sessions on data editing. Another idea was to create an indexed and searchable inventory of these papers using a taxonomy. This paper describes research addressing the first idea – to construct a taxonomy of topics addressed by the UNECE data editing group. To do this, we downloaded all papers from the annual work sessions, converted them to machine readable format, and applied text analysis approaches to create a taxonomy based on the papers. This paper will describe the process and tools used to create the taxonomy, so others can apply these same ideas to their document collections.
Limited benefit of combined use of tar‐based shampoo with 50 μg/ml calcipotriol solution in scalp psoriasis

Sirs, Scalp psoriasis is a common (1–3) and detrimental manifestation of psoriasis. Rarely, hair may be permanently lost from patches of the scalp (4). A 50 mg/ml Calcipotriol solution is an effective treatment for scalp psoriasis (5). We performed an 8-week, multicentre, openlabel, randomised, parallel group study comparing calcipotriol scalp solution and tar-based shampoo (Polytar Liquid, Stiefel Laboratories Ltd, High Wycombe, UK) with calcipotriol and non-medicated shampoo in patients with mild to moderate scalp psoriasis, to assess whether calcipotriol solution can be used in combination with a tar-based shampoo. Assessments performed were efficacy, quality of life and safety. Our efficacy results demonstrated a ‘marked improvement’ or ‘clearance’ at end of treatment in 55.9% with calcipotriol + tar-based shampoo, and 51.7% with calcipotriol + non-medicated shampoo, with no significant difference between the two treatments. A greater reduction in the ‘mean total sign score’ (a composite score for redness, thickness and scaliness) for scalp psoriasis was found for calcipotriol + tar-based shampoo than calcipotriol + non-medicated shampoo (p50.040). This seems to be due to a significantly greater reduction in scaliness in the calcipotriol + tar-based shampoo group than the calcipotriol + non-medicated shampoo group (p50.015). No differences in investigator assessments of time to achieve treatment success or extent of scalp psoriasis, or in patient assessments of severity, skin flaking, overall response or acceptability were found between calcipotriol + tar-based shampoo and calcipotriol + non-medicated shampoo. A significant difference in patient assessment of itching in favour of calcipotriol + tar-based shampoo was found (p50.032). Both of the treatment groups showed improvements in patient quality of life as assessed by the Dermatology Life Quality Index (6), with no significant difference between the responses of the two treatment groups. The pattern of adverse events was similar in the two treatment groups and was acceptable and expected for a trial of this size. Similarly, the concurrent use of tar-based shampoo with calcipotriol solution was not associated with any untoward changes in laboratory test parameters. We conclude that the co-use of tar-based shampoo with calcipotriol solution for scalp psoriasis was well tolerated and showed weak evidence of increased efficacy when compared to non-medicated shampoo, in terms of reduced ‘total sign score’, scaliness and itching.
Automatic environmental noise recognition

The automatic classification of environmental noise sources from their acoustic signatures recorded at the microphone of a noise monitoring system (NMS) is an active subject of research nowadays. This paper shows how hidden Markov models (HMM's) can be used to build an environmental noise recognition system based on a time-frequency analysis of the noise signal. The performance of the proposed HMM-based approach is evaluated experimentally for the classification of five types of noise events (car, truck, plane, train, dog). We propose several techniques of features extraction in order to perform the recognition. Various design issues such as features definition and extraction, classification algorithms and performance evaluation methods are explored. The major part of this paper is dedicated to the discussion of our classification results using various features and classification techniques.
Glycemic Control in a Clinic-Based Sample of Diabetics in M’Bour Senegal

Background. Sub-Saharan Africa (SSA) including Senegal is faced with a significant and increasing burden of type 2 diabetes. However, little information is available about diabetes management among Senegalese diabetics. Purpose. The current study aims to describe the level of glycemic control among a convenience sample of diabetics who receive care at the M’Bour Hospital in M’Bour, Senegal. Methods. A total of 106 type 2 diabetic patients were recruited at the hospital complex of M’Bour, Senegal. Linear regression was employed to assess the relationship between clinical and sociodemographic factors and Hba1c. Results. Only 24.8% of the sample had glycemic control, according to an Hba1c test. Participants who were diagnosed earlier were less likely to have diabetes control (mean = 7.8 years) compared with those who were diagnosed more recently (mean = 6.5 years); p < . 05. Conclusions. We found that glycemic control in our sample was suboptimal. Length of time with diabetes was one of the key factors related to glycemic control. Length of time with diabetes is negatively associated with glycemic control. Early diagnosis and early glycemic control are essential to long-term glycemic control screening, and early detection for diabetes is uncommon given the general lack of health insurance and most people paying out of pocket for medical care. In the absence of universal health insurance, public health programs that provide blood sugar screenings for high-risk individuals would provide preliminary indication of abnormal glucose; however, subsequent diagnostic testing and follow-up may still be cost prohibitive.
Analyzing the Process from the Initiation of Attack to Goal Scoring Touch in the EURO 2016

The purpose of this study is to carry out a technical and tactical analysis of the process from the initiation of attack to goal scoring touch in the EURO 2016. The study analyzed a total of 108 goals scored. Chi-square analysis was used to determine the statistically significant differences and the level of significance was set at p<0.05. The analysis excluded 11 goals scored including 3 own goals and 8 penalty goals; thus, 97 goals were analyzed. The analysis results showed that most goals (59.26%) were scored in the second half of matches, after attacks originating from the defending third (41.2%), with the contribution of 4 players (29.63%), inside the penalty area (72.22%), with instep shots (20.5%), and with one touch (60.8%). The study found that at the top-level EURO 2016, scorings were more effective in the second half, after attacks originating from the defending third, with different numbers of passes, from the centre or wings, with passes to the penalty area, one touch and instep shots. To achieve technical and tactical efficiency in football, guidance for coaches in light of this information can make a significant contribution to coach and players.
DISCUSSION PAPER Leibniz Institute of Agricultural Development in Central and Eastern Europe

The paper uses up-to-date household data from two Northern-Albanian regions. It summarises socio-economic facts on taking up remunerative non-farm employment and identifies the determinants of non-farm income diversification at the farm household level based on a binary logistic regression. Furthermore, the paper provides insight in the northern-Albanian farming structure, migration patterns, attitudes towards and reasons for income diversification into the non-farm sector. Income diversification indeed has a positive impact on the welfare of the households: A statistically significant increasing trend in incomes with rising diversification level was observed. JEL: Q12, R23, F22, P36
EFFECT OF MACERATION ON IN SACCO DEGRADABILITY AND ENERGY CONTENT OF LOW-MOISTURE ROUND BALE ALFALFA SILAGE

The aim of this study was to determine the effect of maceration on in sacco degradability and energy content of low-moisture alfalfa (Medicago sativa L.) silage. The results of two treatments were compared: 1) maceration, in which the alfalfa was processed through a largescale forage mat maker prior to wilting to approximately 50% DM content (FM treatment), and 2) conventional conditioning, in which the alfalfa was tedded and wilted to the same DM content as that in the FM treatment (CC treatment). Silage bales were chopped in 20-mm pieces for each experiment. In sacco degradabilities of DM, CP and NDF of silage stems were estimated with two fistulated cows incubated for 3, 6, 12, 24, 48 and 72 h. DE and ME contents of FMand CC-treated silage were measured using a respiration chamber with two dry cows. In sacco DM degradability was similar for both FMand CCtreated silage, but CP degradability of FM-treated silage was higher than that of CC-treated silage. There were no differences between FMand CC-treated silage in DE, ME and TDN contents. These results suggested that maceration increased the degradable fraction of CP in the alfalfa stem. However, in chopped silage, maceration has no effects on digestibility and metabolizability of energy.
Strength field tests performance are correlated with isokinetic strength of shoulder rotator muscles in female handball players.

BACKGROUND The aim of this study was to analyze the relationship between the isokinetic shoulder strength of the athletes and their performance on strength field tests. Data on the balance and functional strength ratios of the internal and external rotator muscles of shoulders of handball players was also investigated. METHODS Twenty-seven female athletes (23±3.4 years, 71±10.6 kg and 173.3±7.1 cm) underwent an isokinetic assessment of the strength of the shoulder rotator muscles. Athletes also performed the following strength field tests: bench press test, lying bench barbell row test, handgrip test, and medicine ball throwing. RESULTS The bench press test results and the lying bench barbell row test results were significantly correlated with the concentric internal and external rotator peak torques at 1.05 rad.s-1 and 5.23 rad.s-1, with total work at 1.05 rad.s-1 and with average power at 5.23 rad.s-1 (r=0.51 to 0.81). CONCLUSION We suggested the use of field test to infer about internal and external rotator muscular strength, but not to infer about isokinetic muscular strength ratios. These findings could be useful to coaches and trainers.
1 Frontier Models , Basic Notations 1

In this paper we extend the work of Simar (2007) introducing noise in nonparametric frontier models. We develop an approach that synthesizes the best features of the two main methods in the estimation of production efficiency. Specifically, our approach first allows for statistical noise, similar to Stochastic Frontier Analysis (even in a more flexible way), and second, it allows modelling multiple-inputs-multiple-outputs technologies without imposing parametric assumptions on production relationship, similar to what is done in non-parametric methods (DEA, FDH, etc. . . ). The methodology is based on the theory of local maximum likelihood estimation and extends recent works of Park, Kumbhakar, Simar and Tsionas (2007) and Park, Simar and Zelenyuk (2006). Our method is suitable for modelling and estimation of the marginal effects onto inefficiency level jointly with estimation of marginal effects of input. The approach is robust to heteroskedastic cases and to various (unknown) distributions of statistical noise and inefficiency, despite assuming simple anchorage models. The method also improves DEA/FDH estimators, by allowing them to be quite robust to statistical noise and especially to outliers, which were the main problems of the original DEA/FDH. The procedure shows great performance for various simulated cases and is also illustrated for some real data sets.
Interrater agreement with a standard scheme for classifying medication errors.

PURPOSE The interrater agreement for and reliability of the National Coordinating Council for Medication Error Reporting and Prevention (NCC MERP) index for categorizing medication errors were determined. METHODS A letter was sent by the U.S. Pharmacopeia to all 550 contacts in the MEDMARX system user database. Participants were asked to categorize 27 medication scenarios using the NCC MERP index and were randomly assigned to one of three tools (the index alone, a paper-based algorithm, or a computer-based algorithm) to assist in categorization. Because the NCC MERP index accounts for harm and cost, and because categories could be interpreted as substantially similar, study results were analyzed after the nine error categories were collapsed to six. The interrater agreement was measured using Cohen's kappa value. RESULTS Of 119 positive responses, 101 completed surveys were returned for a response rate of 85%. There were no significant differences in baseline demographics among the three groups. The overall interrater agreement for the participants, regardless of group assignment, was substantial at 0.61 (95% confidence interval [CI], 0.41-0.81). There was no difference among the kappa values of the three study groups and the tools used to aid in medication error classification. When the index was condensed from nine categories to six, the interrater agreement increased with a kappa value of 0.74 (95% CI, 0.56-0.90). CONCLUSION Overall interrater agreement for the NCC MERP index for categorizing medication errors was substantial. The tool provided to assist with categorization did not influence overall categorization. Further refining of the scale could improve the usefulness and validity of medication error categorization.
Design of Dual-Band Bandpass Filters with Controllable Bandwidths Using New Mapping Function

In this paper, a novel design method for a dual-band bandpass fllter (BPF) with arbitrary controllable bandwidths based on a simple frequency mapping function is proposed and its analytical design equations are also derived. The circuit conversion techniques are employed for implementation with distributed transmission line. To validate the proposed dual-band BPF with controllable bandwidths, a low temperature co-flred ceramic (LTCC) transmission line as well as microstrip lines are used, respectively. The two types of design for the dual-band BPF have the same and signiflcantly difierent fractional bandwidths (FBWs), respectively. The flrst type of dual- band BPF with same FBWs are implemented at 2.11{2.17 and 3.45{ 3.55GHz. The second type of dual-band BPF with difierent FBWs are implemented at 3.40{3.60 and 5.15{5.25GHz. The measured and theoretical results show good agreement, signiflcantly validating the proposed frequency mapping function methodology.
Preparation and Properties of Sweet Potato Mitochondria.

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concept co cept The type VI secretion toolkit

Bacterial secretion systems are macromolecular complexes that release virulence factors into the medium or translocate them into the target host cell. These systems are widespread in bacteria allowing them to infect eukaryotic cells and survive or replicate within them. A new secretion system, the type VI secretion system (T6SS), was recently described and characterized in several pathogens. Genomic data suggest that T6SS exist in most bacteria that come into close contact with eukaryotic cells, including plant and animal pathogens. Many research groups are now investigating the underlying mechanisms and the way in which the effector proteins translocated through this machine subvert host defences. This review provides an overview of our current knowledge about type VI secretion, focusing on gene regulation, components of the secretion machine, substrate secretion and the cellular consequences for the host cell.
Learning of The Neural System Based on Nonlinear Aggregation Operations of Quaternionic-Valued Signals in Neuron Cell

This paper illustrates the new structure of artificial neuron which is based on the non-linear aggregation operation of quaternionic-valued signals in neuron cell. The main aim of this neuron is to present the comparative potential capabilities of nonlinear aggregation over conventional aggregation (summation) of the quaternionic-valued signals. The root-power mean is used as a nonlinear aggregation operation which has an ability to construct a wide spectrum of aggregation means in between minima and maxima depending on degree of compensation (exponent). It has a beautiful property of changing its degree of compensation in the natural way which emulates the various existing neuron models as its special cases. The three-layer multilayer perceptron networks are designed with proposed and conventional neurons in quaternionic domain separately. These networks are trained through quaternionic-valued back-propagation (H-BP) learning algorithm for various benchmark problems. The results demonstrate the improvement on training cycles and exhibits better approximation accuracy. A wide spectrum of benchmark problems are considered to evaluate the performance of proposed quaternionic root-power mean neuron with H-BP learning algorithm. Keywords—Quaternion, quasi-arithematic means, quaternionicvalued root-power means, quaternionic multilayer perceptron, and quaternionic backpropagation.
Antecedents and Outcome of Electronic Word of Mouth ( EWOM ) : Moderating Role of Product Involvement

In this competitive world, the consumers are now becoming less attentive and aware towards traditional ways of advertising so that's why many companies are now focusing to reduce spending toward commercial advertising and diverting more toward the word of mouth promotions. For this reason, electronic word of mouth eWOM is under the constant consideration of academician and practitioners. Seeing the importance of eWOM in recent times the current study seeks to model the antecedents and outcomes of eWOM. Specifically, this study examines the impact of source credibility, message appeal and brand equity on purchase intentions through eWOM. A survey questionnaire is used to test the said objectives. Data is collected from 224 mobile users with the help of convenient sampling. In general, the results of the study are in favor of the validation of measures and proposed rational paths. This study offers empirical evidence which may provide solid grounds for practical implications
Response of Two Transplanting Wheat Cultivars to Foliar Spray with Micronutrients Mixture

The present investigation was carried out in the green house of Rice Department at Giza Experimental Research Station in 2012/2013 and 2013/2014 growing seasons. The main objective was to study the effect of chelating micronutrients mixture (Fe, Zn and Mn) at the rate of 300 ppm for each element which sprayed at 2 weeks after transplanting (WAT), 7 WAT or twice (at the two times) on leaf chlorophyll fluorescence, morphological characters and productivity of Gemmeiza 9 and Gemmeiza 10 wheat cultivars which cultivated by hand transplanting method. The most important results were as follows: Leaf chlorophyll fluorescence, flag leaf area, plant height, spike length, number of grains/spike, 1000 grain weight and straw yield of Gemmeiza 9 were significantly surpassed those of Gemmeiza 10. Any of the three assigned treatments of micronutrients application increased significantly all investigated morphological characters, leaf chlorophyll fluorescence and productivity of the two wheat cultivars under study compared to the control treatment. The interaction between cultivars and micronutrients had significant effect on all characters. The highest values were obtained from Gemmeiza 9 sprayed twice with micronutrients mixture.