Miracle-dz/UniFAR-FTUs huggingface dataset:
Protein folding , structure prediction and aggregation studies using a free-energy forcefield

Proteins are versatile molecules which perform multitude of functions in living organisms. The function of a protein depends on the precise three-dimensional structure which it attains under physiological conditions. Further, protein-protein interactions are responsible for many biochemical mechanisms in living organisms. Therefore the study of protein structure, protein folding and interactions is essential for understanding of biological processes. In recent years theoretical methods have increasingly complemented experiments in elucidating protein structure and function. This work pursues a denovo protein modeling approach based on Anfinsen’s thermodynamic hypothesis, which states that a protein in its native state is in thermodynamic equilibrium with its environment. The biologically active conformation thus corresponds to a global minimum of the free energy. We have developed a free-energy model for proteins (PFF02) in conjugation with efficient optimization methods for protein folding and structure prediction. With this approach a zinc finger motif was folded using an efficient evolutionary algorithm starting from an extended structure. In addition, we elucidated the folding characteristics of this protein by analyzing its energy landscape. We devised a de novo methodology for predicting the native structure of proteins, which was used to predict the structure of 27 targets in the CASP7 competition. Our method was quite successful for the free modeling targets. We investigated the aggregation of a fragment of amyloid beta protein, which is believed to play a key role in the aggregation of the full protein. A general computational scheme for protein-protein docking was developed and tested successfully for two protein dimers. Proteinfaltung, Strukturvorhersage und Protein-Aggregation mit einem Kraftfeld für die freie Energie
The effects of environmental dynamism and team strain on product innovation: The moderating role of perceived diversity climate

Rapid changes in the technological environment have significantly increased the strain experienced by NPD teams, particularly with regards to developing innovative products that meet both technology and market demands. This study argues that environmental dynamism positively influences the level of team strain but negatively influences product innovation. Moreover, this study further argues that the effect of team strain on product innovation will be positively moderated by perceived diversity in a team climate as it is defined in this study. To test the proposed hypotheses, 87 NPD team leaders and 336 members participated in the study. The results indicate that technology dynamism positively influences team strain and negatively influences product innovation, while market dynamism positively influences both variables. Further, the negative influence of team strain on product innovation is positively moderated by a team’s perception with regard to the diversity climate. Key words: Market dynamism, technology dynamism, team strain, product innovation, perceived diversity climate.
What Can the Data Tell Us About the Equilibrium Real Interest Rate?

The equilibrium real interest rate (r*) is the short-term real interest rate that, in the long run, is consistent with aggregate production at potential and stable inflation. Estimation of r* faces considerable econometric and empirical challenges. On the econometric front, classical inference confronts the "pile-up" problem. Empirically, the co-movement of output, inflation, unemployment, and real interest rates is too weak to yield precise estimates of r*. These challenges are addressed by applying Bayesian methods and examining the role of several "demand shifters", including asset prices, fiscal policy, and credit conditions. We find that the data provide relatively little information on the r* data-generating process, as the posterior distribution of this process lies very close to its prior. This result contrasts sharply with those for the trend growth or natural rate of unemployment processes. Second, credit spreads are very important for the estimated links between output and interest rates and hence for estimates of r*. Estimates of r* that account for this range of considerations are more stable than other estimates, with r* at the end of 2014 equal to approximately 1-1/4 percent.
Internal dynamics of Abell 2294: a massive, likely merging cluster

Context. The mechanisms giving rise to diffuse radio emission in galaxy clusters, and in particular their connection with cluster merg- ers, are still debated. Aims. We seek to explore the internal dynamics of the cluster Abell 2294, which has been shown to host a radio halo. Methods. Our analysis is mainly based on redshift data for 88 galaxies acquired at the Telescopio Nazionale Galileo. We combine galaxy velocities and positions to select 78 cluster galaxies and analyze its internal dynamics. We also use both photometric data acquired at the Isaac Newton Telescope and X-ray data from the Chandra archive. Results. We re-estimate the redshift of the large, brightest cluster galaxy (BCG) obtainingz� = 0.1690, which closely agrees with the mean cluster redshift. We estimate a quite large line-of-sight (LOS) velocity dispersion σV ∼ 1400 km s −1 and X-ray temperature TX ∼ 10 keV. Our optical and X-ray analyses detect substructure. Our results imply that the cluster is composed of two massive subclusters separated by a LOS rest frame velocity difference Vrf ∼ 2000 km s −1 , very closely projected in the plane of sky along the SE-NW direction. This observational picture, interpreted in terms of the analytical two-body model, suggests that Abell 2294 is a cluster merger elongated mainly in the LOS direction and captured during the bound outgoing phase, a few fractions of Gyr after the core crossing. We find that Abell 2294 is a very massive cluster with a range of M = 2−4 ×10 15 h −1 70 M� , depending on the adopted model. In contrast to previous findings, we find no evidence of Hα emission in the spectrum of the BCG galaxy. Conclusions. The emerging picture of Abell 2294 is that of a massive, quite "normal" merging cluster, like many clusters hosting dif- fuse radio sources. However, perhaps because of its particular geometry, more data are needed for reach a definitive, more quantitative conclusion.
0 1 0 ) 0 1 4 Lattice Quantum Gravity-an Update

We advocate lattice methods as the tool of choice to construc tively define a backgroundindependent theory of Lorentzian quantum gravity and explo re its physical properties in the Planckian regime. The formulation that arguably has most fu rthered our understanding of quantum gravity (and of various pitfalls present in the nonpertu rbative sector) uses dynamical triangulations to regularize the nonperturbative path integral ov er geometries. Its Lorentzian version in terms of Causal Dynamical Triangulations (CDT) – in additio n t having a definite quantum signature on short scales – has been shown to reproduce importan t features of the classical theory on large scales. This article recaps the most important develo pments in CDT of the last few years for the physically relevant case of four spacetime dimensions, a d describes its status quo at present.
Estimation of Genetic Parameters, Phenotypic, Genotypic and Environmental Correlations on Barley (Hordeum Vulgare L.) Grown Under Irrigation Conditions in the Brazilian Savannah

SUMMARY The purpose of the present study was to estimate the heritability of traits through phenotypic, genetic and environmental parameters related to the production components and agro-morphological characters: plant height (PHt), days to heading, lodging, grain yield (YLD), thousand kernels weight (TKW), protein content, and commercial classification of grains (CLASS) of an elite collection of 39 barley genotypes grown under irrigated conditions in the savannah of Central Brazil. The experiment was planted under irrigation on May 2009 at Embrapa Cerrados, Federal District, Brazil. A complete randomized block design with four replicates was used. Genetic variability was observed among the tested genotypes. The genotypic correlations (in absolute values) found for all traits were greater than their corresponding phenotypic and environmental correlations. A significant influence of genetic factors on trait expression was observed. It could be concluded that the phenotypic expression is decreased depending on the environmental conditions. The greatest magnitudes for the genotypic and phenotypic correlations were found for TKW and CLASS. Trait YLD was positively correlated to PHt in terms of genotypic and phenotypic correlation. The selection accuracy was rated high for all traits. The high magnitudes found in the estimation of broad sense heritability indicated the existence of genetic variability, showing the possibility of obtaining genetic gains through the selection for all characters.
RESISTIVE MAGNETOHYDRODYNAMICS SIMULATIONS OF THE IDEAL TEARING MODE

We study the linear and nonlinear evolution of the tearing instability on thin current sheets by means of two-dimensional numerical simulations, within the framework of compressible, resistive MHD. In particular we analyze the behavior of current sheets whose inverse aspect ratio scales with the Lundquist number S as S − 1 / 3 ? > . This scaling has been recently recognized to yield the threshold separating fast, ideal reconnection, with an evolution and growth that are independent of S provided this is high enough, as it should be natural having the ideal case as a limit for S → ∞ ? > . Our simulations confirm that the tearing instability growth rate can be as fast as γ ≈ 0.6 τ A − 1 ? > , where τ A ? > is the ideal Alfvénic time set by the macroscopic scales, for our least diffusive case with S = 10 7 ? > . The expected instability dispersion relation and eigenmodes are also retrieved in the linear regime, for the values of S explored here. Moreover, in the nonlinear stage of the simulations we observe secondary events obeying the same critical scaling with S, here calculated on the local, much smaller lengths, leading to increasingly faster reconnection. These findings strongly support the idea that in a fully dynamic regime, as soon as current sheets develop, thin, and reach this critical threshold in their aspect ratio, the tearing mode is able to trigger plasmoid formation and reconnection on the local (ideal) Alfvénic timescales, as required to explain the explosive flaring activity often observed in solar and astrophysical plasmas.
Management of treatment resistant schizophrenia

Whilst gains have been made in recent years in the pharmacological treatment of schizophrenia, a number of patients still have residual symptoms and disabilities, or simply do not show response to antipsychotic medications. For such 'treatment resistant' patients, there is little by way of randomised controlled data to support any particular type of further intervention, but combinations of agents (combined antipsychotics, augmentation with mood stabilisers, antidepressants, and other agents)can show benefit in certain patients in certain domains of symptomatology and psychosocial functioning. Certain psychological and psychosocial treatment strategies can also be of benefit in this regard. This article selectively reviews the literature treatment resistance in schizophrenia, and emphasises the importance of an holistic approach to individual patients. Keywords : schizophrenia, treatment resistance, antipsychotics, augmentation, psychosocial treatments South African Psychiatry Review Vol. 9(1) 2006: 17-23
Rapport Matters in Corporate Career Websites: Personal, Supportive, Responsive - Effective!

Corporate career websites are gaining strategic importance in the recruiting mix which leads to innovative developments regarding their form, content and function. This study investigated 129 respondent’s reactions to personal, supportive and responsive elements on corporate career websites, all of them aiming at building rapport. Only students in the end phase of their study or recent graduates took part. Two real websites of banks were chosen as stimuli. One contained all of the three characteristics – and the other contained none of them. Assigned to one of two conditions, the participants imitated job seekers looking for career information on the particular company’s website. A pre- and a post-task questionnaire asked for familiarity, reputation, website attitude and applicant attraction. Indeed, participants confronted with the “bank plus website” containing all the characteristics used it more intensely and reported a higher applicant attraction. Increased familiarity and reputation due to the website visit were found to be more important than the website usage itself. Other than the familiarity and reputation before usage the increase of familiarity and reputation had considerable influence on website attitude and applicant attraction. However, the characteristics as operationalized by means of concrete website features were found to be less influential than the mere perception of the characteristics. Respondents oftentimes attested a website a personal touch, supportiveness, or responsiveness without actually having used the assigned features. It was concluded that the mere perception of the characteristics is even more important than how they are actually implemented. Building rapport in terms of the three characteristics makes a difference and matters in corporate career websites.
Benchmarking and Currency Risk

Abstract We show that the currency risk embedded in the benchmarks of international mutual funds negatively affects fund performance. More specifically, a high benchmark-implied currency risk induces funds to invest in markets with less volatile currencies, leading to a higher degree of currency concentration in portfolio holdings. This currency concentration, however, departs from the optimal equity allocation strategy across countries and reduces fund performance. We document that funds resorting to high currency concentrations underperform funds with low currency concentrations by as much as 1%–2% per year.
Extrinsic Rewards, Intrinsic Motivation, and Task Performance: The Mediating Role of Social Interaction.

US': DEPARTMENTOF HEALTH, . EDUCATION IL WELFARE NATiONAL INSTITUTE OF EDUCATION THIS DOCUMENT HAS BEEN REPRODUCED EXACTLY AS RECEIVED FROM THE PERSON OR ORGANIZATION ORIGINATING IT POINTS OF VIEW OR OPINIONS STATED DO NOT NECESSARILY REPRE SENT OFFICIAL NATIONAL INSTITUTE OF EDUCATION POSITION OR POLICY. In a study of the effects of an anticipated reward on the interaction between rewarder and rewardee, the hypothesis was advanced 'that the offer of a reward heightens a child's sense of outerdirectedness and dependency upon the rewarding adult. Twenty-nine preschoolers who had demonstrated some intrinsic interest in puzzles were asked to assemble a pair of puzzles under one of two conditions, reward promised (RP) or no reward promised (NRP). As predicted, children in the RP condition verbalized more often and glanced at the experimenter more than did children in the NRP condition. In addition, although treatment group differences in quality of puzzle performance and in subsequent interest in puzzles did not attain statistical significance, both measures showed significant negative correlations with nuMber of verbalizations among children in the.RP condition. This finding suggests that the'extent to which reward VIprocedures undermine intrinsic motivation and task performance may be a function COof the impact of rewards upon the social orientation of the rewarded individual. rani
Generating Policy Capacity in Emerging Green Industries: The Development of Organic Farming in Denmark and Australia

In many cases, when governments commit themselves to green policy targets, they also imply the development of ‘green’ industries to reach those targets. But, how do governments foster the development of such industries? This is particularly relevant because such industries are often in a very early stage of their evolution. Taking the case of organic farming, we argue that the state's ability to foster ‘policy capacity’ is critical to the emerging development trajectories of such industries. Focussing on the state's ability to generate policy capacity in the Danish and Australian organic food sector, this article suggests that policy capacity develops as a result of high levels of state and associative capacity and the ability to create conditions favourable for corporatist deliberation. The comparative study undertaken demonstrates that these conditions are met in the Danish case, resulting in a high level of policy capacity. By contrast, Australia suffers from a low level of policy capacity as a result of low state and associative capacity and lack of corporatist deliberation.
The Implementation of Building Information Modelling (BIM) in Construction Industry: Case Studies in Vietnam

The research introduces the combination of Diffusion of Innovation Theory and Activity Theory to investigate the current implementation of BIM in Vietnamese context. Data was collected through three large AEC firms (Architect, Engineering, and Construction) to present the comprehensive understanding of BIM practices in the construction industry. Qualitative approach was employed with the use of semi-structured interview to examine respondents’ perspectives of their daily BIM activities. Interpretive abductive strategy was used to interpret and transform everyday beliefs and meanings into social scientific knowledge that matches Diffusion of Innovation Theory and Activity Theory. Key findings were mediating forces affecting the BIM implementation including tools, rules, division of labour and contradictions among elements in the activity system.
Nowcasting influenza outbreaks using open-source media reports

We construct and verify a statistical method to nowcast influenza activity from a time-series of the frequency of reports concerning influenza related topics. Such reports are published electronically by both public health organizations as well as newspapers/media sources, and thus can be harvested easily via web crawlers. Since media reports are timely, whereas reports from public health organization are delayed by at least two weeks, using timely, open-source data to compensate for the lag in %E2%80%9Cofficial%E2%80%9D reports can be useful. We use morbidity data from networks of sentinel physicians (both the Center of Disease Control's ILINet and France's Sentinelles network) as the gold standard of influenza-like illness (ILI) activity. The time-series of media reports is obtained from HealthMap (http://healthmap.org). We find that the time-series of media reports shows some correlation ( 0.5) with ILI activity; further, this can be leveraged into an autoregressive moving average model with exogenous inputs (ARMAX model) to nowcast ILI activity. We find that the ARMAX models have more predictive skill compared to autoregressive (AR) models fitted to ILI data i.e., it is possible to exploit the information content in the open-source data. We also find that when the open-source data are non-informative, the ARMAX modelsmore » reproduce the performance of AR models. The statistical models are tested on data from the 2009 swine-flu outbreak as well as the mild 2011-2012 influenza season in the U.S.A. « less
Causal Effects of Aroma Compounds on Royal Gala Apple Flavours

Volatile flavour compounds produced by Royal Gala apple have been identified by GC-MS. Major components were 2-methylbutyl acetate, butyl acetate, hexyl acetate, butanol, 2-methylbutanol and hexanol. Odour-port evaluation of the components separated by GC indicated that the first four compounds were important contributors to the aroma and flavour. Use of analytical sensory panels revealed that 2-methylbutyl acetate, butanol and hexyl acetate had the greatest causal effect on those aroma and flavour attributes considered important for Royal Gala apples.
Derivation of Switching angleS of the caScaDeD Multilevel voltage Source inverter SubjecteD to a new PulSe wiDth MoDulation ScheMe

A new modulation scheme for a five-level cascaded multilevel inverter is proposed. Unlike other schemes, the proposed method is based on the symmetric regular sampling unipolar PWM with a single carrier and multiple modulating signals. The paper will detail the method to obtain the switching angles of this PWM scheme. This algorithm is implemented using a low-cost fixed-point microcontroller on an experimental five-level cascaded inverter test rig. The results from the test rig are compared with MATLAB simulation for verification.
Negative mood state impairs false memory priming when problem-solving

The aim of this study was to investigate the effect of emotional mood states on the ability to create effective primes using the recently developed false memory priming paradigm. A negative or positive mood state was induced before Deese/Roediger–McDermott (DRM) list presentation. A further control group experienced no mood induction. Participants were then presented with Compound Remote Associate Task (CRAT) problems, half of which had been primed by the previous DRM lists whose critical lure was the solution to the CRAT problem. The results of this study showed that induction of a negative mood state not only impaired recall of critical lures but also diminished their effectiveness as primes for solving CRAT problems. In contrast, for both positive mood and control conditions, the false memory priming advantage was evident, with a higher proportion of primed problems solved in comparison to those not primed. Findings are discussed in relation to the role of affect on semantic activation and the adaptive consequences of false memories.
Use of geographic information systems (GIS) in geography lessons according to teachers’ opinion

The purpose of the present study is to determine geography teachers’ opinions about how often, for what reasons and for what subjects the geographic information systems (GIS) are used in geography lessons. This qualitative study was carried out based on phenomenological design. The study was conducted with 15 geography teachers servicing at different schools in a city of Turkey. The teachers’ opinions were obtained via the semi-structured interview form developed by the researcher and the series of obtained data were analysed via the content analysis method. The study results showed that a great majority of the teachers did not use the GIS in their lessons and the reason for this was that they are not having sufficient knowledge about how to use them. Also, the teachers emphasised the insufficiency of possibilities, infrastructure, software and hardware. However, it was observed that all the teachers agreed on the necessity of using the GIS in geography lessons.
PEAK FACTOR IN THE DESIGN OF WATER DISTRIBUTION- AN ANALYSIS

Water distribution system , being an important components of a water supply system, consumes nearly 75% of installation cost. Population, minimum residual pressure, peak factor and demand variation mostly decide the pipe size and cost. Peak factor value adopted for the design of distribution system differs country to country around the world. A critical review of peak factor used by different countries has been made. The cost of the net work increases with the peak factor. In India, the actual peak factor observed in the field fluctuates from 3 to 12 due to intermittent water suppl. Peak factor 5 to 6 is found to be suitable for ensuring the reliability of the distribution system.