Miracle-dz/UniFAR-FTUs huggingface dataset:
An iterative knowledge‐based scoring function to predict protein–ligand interactions: II. Validation of the scoring function

We have developed an iterative knowledge‐based scoring function (ITScore) to describe protein–ligand interactions. Here, we assess ITScore through extensive tests on native structure identification, binding affinity prediction, and virtual database screening. Specifically, ITScore was first applied to a test set of 100 protein–ligand complexes constructed by Wang et al. (J Med Chem 2003, 46, 2287), and compared with 14 other scoring functions. The results show that ITScore yielded a high success rate of 82% on identifying native‐like binding modes under the criterion of rmsd ≤2 Å for each top‐ranked ligand conformation. The success rate increased to 98% if the top five conformations were considered for each ligand. In the case of binding affinity prediction, ITScore also obtained a good correlation for this test set (R = 0.65). Next, ITScore was used to predict binding affinities of a second diverse test set of 77 protein–ligand complexes prepared by Muegge and Martin (J Med Chem 1999, 42, 791), and compared with four other widely used knowledge‐based scoring functions. ITScore yielded a high correlation of R2 = 0.65 (or R = 0.81) in the affinity prediction. Finally, enrichment tests were performed with ITScore against four target proteins using the compound databases constructed by Jacobsson et al. (J Med Chem 2003, 46, 5781). The results were compared with those of eight other scoring functions. ITScore yielded high enrichments in all four database screening tests. ITScore can be easily combined with the existing docking programs for the use of structure‐based drug design. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006
Detecting Funnel Structures by Means of Exploratory Landscape Analysis

In single-objective optimization different optimization strategies exist depending on the structure and characteristics of the underlying problem. In particular, the presence of so-called funnels in multimodal problems offers the possibility of applying techniques exploiting the global structure of the function. The recently proposed Exploratory Landscape Analysis approach automatically identifies problem characteristics based on a moderately small initial sample of the objective function and proved to be effective for algorithm selection problems in continuous black-box optimization. In this paper, specific features for detecting funnel structures are introduced and combined with the existing ones in order to classify optimization problems regarding the funnel property. The effectiveness of the approach is shown by experiments on specifically generated test instances and validation experiments on standard benchmark problems.
Neutrophil and eosinophil participation in atopic and vernal keratoconjunctivitis

Purpose. A retrospective study was conducted at three centers to examine the participation of neutrophils and eosinophils in the inflammatory processes associated with atopic keratoconjunctivitis (AKC) and vernal keratoconjunctivitis (VKC). Methods. Conjunctival specimens were obtained from four patients with AKC, six with VKC, and five normal subjects. Indirect immunofluorescent staining was used to localize neutrophil elastase (NE) and eosinophil granule major basic protein (MBP) in serial sections of all specimens. Results. Specimens from both AKC and VKC patients revealed extracellular deposition of NE and MBP. Control specimens showed no or minimal extracellular NE, and no MBP. Statistical analysis demonstrated significantly greater extracellular MBP deposition in AKC specimens compared to controls (p = 0.009), and VKC specimens showed significantly greater staining for both extracellular MBP (p = 0.005) and NE (p = 0.006). Conclusions. These results suggest that neutrophils, in addition to eosinophils, play an active role in the pathogenesis of AKC and VKC as evidenced by the extracellular deposition of their specific granule proteins.
Defending and transcending local identity through environmental discourse

Discourse analysis is employed to explore the discursive terrain of an environmental dispute concerning proposals for an opencast coalmine in West Yorkshire, England. Three dominant discourses are entangled in a framing contest over the nature of ‘nature’ as the consequential construction will have profound implications for the planning process and the people involved. The case study is particularly attentive to the notion of local identity, and how local actors employ strategic representations of nature to defend and transcend their sense of place. This is demonstrated by local opposition whereby the essentialism of nature and scale has been effectively challenged throughout the dispute. The study also elucidates the complex relationship between local and trans-local mobilisation, and how a form of grassroots realpolitik has enabled two protest groups to unite and advance an amalgamated discourse of opposition in order to achieve the common objective of keeping the coal underground.
Factors that enhance the potency of streptococcal group-specific antisera.

It has been determined that Groups A and C streptococcal antisera should contain a minimum of 5 mg of group-specific antibody per ml if they are to be used in the capillary-precipitin test for the serologic recognition of streptococci. An antiserum of this potency gives an immediate heavy precipitate. Many unselectively bred rabbits that do not produce potent antisera after the first series of intravenous immunizations, do so after the second series. Sixty percent of 30 rabbits had antibody levels greater than 5 mg/ml after the first series with Group C vaccine; 9096 responded in this manner after the second series. Improvement of antisera with a second series was also observed when Group A vaccine was employed. Especially high levels of antibody were seen in offspring obtained by selectively breeding rabbits that showed a high titer of group-specific antibody after immunization. Eighteen out of 19 of these offspring had more than 5 mg of antibody/ml after the first immunization, and six had antibody levels between 36 and 62 mg/ml after the second series of immunizations. Preliminary studies suggest that this genetic approach will be useful also in enhancement of activity of Group A antisera.
Continuity and change in a qualitative longitudinal study of fatherhood: relevance without responsibility

Issues of time and change are foregrounded in qualitative longitudinal research (QLL1) and are considered here in the context of contemporary fatherhood. From a wider sample of 46 men interviewed as part of the QLL Timescapes network, we draw on two case studies of men who became fathers for the first time in 2000. This paper considers the men’s relationship to involvement and the linked concepts of exclusion and redundancy, terms which emerged from the data and changed over time in the men’s accounts. We seek to emphasise the value of QLL methods for providing a more complex understanding of the lived experience of life transitions and their longer‐term implications, contrasting this with existing studies offering a ‘snapshot’ approach.
Low-temperature characterization of hall and effective mobility in junctionless transistors

The Hall and effective mobility characteristics of n-type junctionless transistors (JLTs) at low temperature (T=100K) are reported here for the first time. To this end, the effective mobility values (μ<sub>Eff</sub>) were extracted from the charge based analytical model of JLT with account for flat-band (VFB) position and split capacitance-to-voltage (CV), respectively. Besides, in order to directly determine the surface carrier density (N<sub>s</sub>) and corresponding Hall mobility (μ<sub>Hall</sub>) Hall Effect measurements were carried out and compared to μ<sub>Eff</sub>.
New Light and Shadows on Stephan’s Quintet

We present deep broadband R and narrowband Hα images of Stephan's Quintet. The observations in the R band show that the diffuse halo of Stephan's Quintet is larger than previously thought and extends out to NGC 7320C. However, we have not found emission connecting NGC 7331 and NGC 7320 to R ~ 26.7 mag arcsec-2 (at more than a 3 σ level), so there is no direct evidence up to this limiting magnitude of a relation between the peculiar kinematical structure found in NGC 7331 and an ongoing or past interaction between this galaxy and NGC 7320. The Hα emission at high velocity (6000-7000 km s-1) is distributed in a diffuse structure running north-south between NGC 7319 and NGC 7318B and in some other more concentrated features. Some of these are located in the tidal tails produced by the interaction between the galaxies of the group. With the Hα images we have made a two-dimensional velocity map that helps to identify the origin of each structure detected. This map does not show features at intermediate velocities between the high- and low-redshift members of the group. This is in agreement with the standard scenario in which the apparent proximity of NGC 7320 to the rest of the galaxies of the Quintet is merely a projection effect. The only point that is unclear in this interpretation is an Hα filament that is seen extending throughout NGC 7320 with velocity at 6500 km s-1 instead of the 800 km s-1 expected for this galaxy.
IMPACT OF GATEWAY DISCOVERY ON TCP-CONNECTIONS IN MANETS

Mobile ad hoc networks (MANET) can be formed in scenarios where the access to the Internet is demanded. Most of the Internet traffic could be supported by TCP traffic (e.g. HTTP traffic). However, TCP technology needs to be adapted to cope with the different features of the wireless (the MANET node) and the wired (Internet host) mediums. The functionalities for this adaptation could be implemented in the Gateway as it is proposed by TCP-GAP. This new version of TCP is specially designed for MANETs connected to the Internet. Although the evaluation results seem promising, this new technology has been exclusively evaluated in static scenarios. This kind of scenarios represents a simplification of real MANETs where terminals can freely move. Furthermore, static scenarios do not deal with the problem of acquiring or updating the route to the Gateway which connects to the Internet. Our paper focuses on the evaluation of TCP-GAP in mobile environments. In particular, it analyzes the impact of the gateway discovery procedure on the TCP performance by means of simulations. As the simulations show, the gateway discovery procedures, by which mobile nodes update the route to the Gateway, have a significant effect on the asymmetry of the TCP-flows.
Integrating Clustering and Learning for Improved Workload Prediction in the Cloud

Good resource management is very important in the cloud and workload prediction is a crucial step towards achieving good resource management. While it is possible to predict the workloads of long-running tasks based on the seasonality in their historical workloads, it is difficult to do so for tasks which do not have such recurring workload patterns. In this paper, we consider a different solution for task workload prediction. Instead of using the historical workload of a task to predict the future workload of the same task, we use the knowledge about the workloads of a pool of tasks to help predict the workloads of new tasks. In this paper, we develop a clustering and learning based approach to realize this concept. First, the workloads of existing tasks are grouped into multiple clusters. Then, neural network is used to learn the characteristics of the workloads of each cluster. For each new task, we collect its initial workload, determine its cluster, and use the trained neural network of its cluster to predict its future workload. Our approach is experimentally evaluated using Google dataset. The results confirm the effectiveness of our integrated scheme.
The interplay between stress and physical activity in the prevention and treatment of cardiovascular disease

Cardiovascular disease (CVD) continues to menace developed and developing nations alike. However, in the United States alone, 40.5% of the population is projected to have CVD or a closely related disorder by 2030 (Heidenreich et al., 2011). Within the same time frame, costs associated with CVD are expected to balloon up to $818 billion (Heidenreich et al., 2011). These societal strains are increasing parallel to rising mental health disorders and psychosocial stress (Centers for Disease Control, 2011). In this context, stress refers to both physical and emotional challenges, some of which may be transient and rather innocuous (e.g., final examinations, strenuous exercise) with potential positive adaptations. Other stress may be chronic and uncontrollable (e.g., caregiving for a loved one with a terminal illness), which may produce excessive wear and tear, resulting in lasting and harmful insults to one's physical and mental health (McEwen, 2007). The American Psychological Association (APA) reports that 72% of Americans perceived that their stress increased or held steady from 2007 to 2011. Fourth fifths of this population reported an increase from 2010 to 2011 (American Psychological Association, 2012).
Factors affecting attitudes toward seeking and using rormal mental health and psychological services among Arab-Muslims population

Despite increased understanding and sensitivity of attitudes of individuals seeking formal mental health services of various minority groups in the United States, the experience of the Arab Muslim population is understudied. The dominant Arab Islamic research suggests individual's attitudes toward formal mental health services are negative. The purpose of this study was to investigate the attitudes toward seeking and using formal mental health and psychological services among the Arab Muslim population residing in a large, midwestern city in the United States. Four independent variables were selected and tested based on a developed model: help-seeking pathways of Arab Muslims. Three hundred sixty questionnaires were mailed and distributed to Arab Muslims residing in the metropolis through five Arab Islamic organizations. The results indicated that Arab Muslim attitudes toward seeking formal mental health services are most likely to be affected by cultural and traditional beliefs about mental health proble.
Faith that science will solve environmental problems: does it hurt or help?

The International Social Survey Program (ISSP) conducted surveys in 32 countries for the 2010 environmental module, which followed ISSP environmental surveys in 2000 and 1993. Questions about people’s faith in science in all three surveys allow an examination of trends in both faith in science and the relationships between these beliefs and attitudes toward the environment and environmental action. Science is positively regarded on the whole, but people are hesitant about the ability of science to solve environmental problems. There is an increased coherence in attitudes opposed to both science and economic growth among a segment of the population. Faith in science and concern for the environment are still positively connected for many people, but these feelings may be accompanied by an increasing malaise about the ability to reverse deteriorating environmental conditions. Those with a belief in science express more willingness to act to protect the environment.
LAND, LIVELIHOODS, AND REMITTANCES

This article seeks to draw connections between a political ecology of global investment in resource sector development and a culturally informed understanding of rural out-migration across the Lao–Thai border. The author highlights how the departures of rural youth for wage labor in Thailand and the remittances they return to sending villages are becoming important for understanding agrarian transformations in Laos today. In the first section the author introduces the contemporary context of cross-border migrations across the Lao–Thai Mekong border. The second section shifts focus to a village in Laos's central Khammouane Province, where extended field research was conducted between 2006 and 2009. In this village, youth out-migration to Thailand has become a widespread phenomenon, with nearly every household involved. The segmented cultural and gendered features of this migration and its salience for understanding contemporary transformations in this locale invite a broadening of agrarian studies analysis. The final section expands upon how political ecology can provide such a broader analysis by drawing attention to how extractive resource projects affect local tenure rights and livelihoods, with significant rents captured by the state and resource firms. By making these connections, the author argues there are coercive underpinnings to contemporary Mekong migrations, which may be linked to governance problems in the Lao resource sector.
Breaking the Cycle of Sisyphus: Social Education and the Acquisition of Critical Sociocultural Knowledge about Race and Racism in the United States

Using Lani Guinier's notion of “racial literacy” and the findings from a study that analyzed how recent K-12 social studies textbooks portray racial violence against African Americans, I argue in this article that students come to teacher education programs possessing a limited understanding of racism as a historically situated, institutionalized practice. I consider the implications this gap has on preservice teacher education and offer suggestions on how social education might assist K-12 students and later preservice teacher candidates develop critical racial literacy.
Evolutionary Psychology: A New Paradigm for Psychological Science

Psychological science is currently in conceptual disarray, characterized by unconnected mini-theories and isolated empirical findings. We lack a theory of the functional properties of the human mind that could provide the needed integration—a theory about what the mechanisms of mind are "designed" to do. Evolutionary psychology provides the conceptual tools for emerging from this fragmented state. In this target article, I outline the fundamental premises of evolutionary psychology; illustrate the application of evolutionary psychology to domains such as reasoning, social exchange, language, aggression, jealousy, sex, and status; and then consider the implications of evolutionary psychology for the key branches of social, personality, developmental, and cognitive psychology and suggest ways in which these disciplinary boundaries can be transcended. I conclude by looking at the emergence of evolutionary psychology as our field matures into the 21st century.
An SC Voltage Doubler with Pseudo-Continuous Output Regulation Using a Three-Stage Switchable Opamp

This paper presents a switched-capacitor voltage doubler using pseudo-continuous control (PCC). The proposed PCC does not require extra power transistor to continuously regulate the output of the doubler, thereby saving chip area. The PCC also allows the doubler to operate at lower switching frequencies without sacrificing transient response. The light-load efficiency of the regulated doubler can thus be enhanced by reducing the switching power loss. In addition, a three-stage switchable opamp with time-multiplexed enhanced active-feedback frequency compensation is developed to implement the controller. The proposed implementation enhances the speed of the loop response and then improves the load transient response of the regulated doubler. The SC voltage doubler with the proposed PCC controller has been fabricated in a 0.6-mum CMOS process. The regulated doubler achieves >87% power efficiency even for the load current of 5 mA. By operating the doubler at switching frequency of 200 kHz and using a output capacitor of 2.2 muF, a maximum output ripple of 20mV is maintained for the load current changing from 50 mA to 150 mA. The output transient recovery time of the regulated doubler is ~25 mus with load-current step changes of 100 mA/1 mus
Using motion capture data to regenerate operator's motions in a simulator in real time

During the human-robot cooperation assembly process, detecting an operator's position not only protects the operator, but can also predict the operator's intention according to his position. This paper describes an image-based operator monitoring system based on the Direct Linear Transformation (DLT) Method. To overcome the changing light conditions in actual factories, a special color filter method was used to detect color marks attached to the operator's body. However, it is impossible to determine whether the detected data is correct based only on the detected 3D position data of the color marks. Hence, a kinematic human body simulator was built to regenerate human operator's motions in real time. According to the experimental results, the operator monitoring system meets the measurement accuracy requirement. Furthermore, this system can easily be adjusted to satisfy the changing light conditions. Thus, human operator's motions can be conveniently regenerated in real time by importing the detected joint angle data into the kinematic human body simulator. This system provides a solid foundation to protect an operator during the human-robot cooperation assembly process.
Neuronal Systems Underlying Behaviors Related to Nicotine Addiction: Neural Circuits and Molecular Genetics

Nicotine addiction is a complex behavioral phenomenon comprising effects on several neural systems. Recent studies have expanded initial observations that the actions of nicotine on dopaminergic systems increase dopaminergic activity and release, leading to nicotine-induced reinforcement. Indeed, the actions of nicotine on many systems, including brainstem cholinergic, GABAergic, noradrenergic, and serotonergic nuclei, may help to mediate nicotine effects related to addiction. Furthermore, studies of mice lacking nicotinic acetylcholine receptor subunits or expressing supersensitive forms of these subunits have begun to tie together the molecular, neurochemical, and behavioral effects of nicotine. The use of multiple techniques by many laboratories provides optimism that the field is advancing toward elucidating the basic mechanisms of nicotine dependence.
Investigation on Switching Patterns of Direct Power Control Strategies for Grid-Connected DC–AC Converters Based on Power Variation Rates

This paper investigates the switching patterns of direct power control (DPC) strategies for three-phase grid-connected voltage-sourced dc-ac converters. The instantaneous variation rates of active and reactive powers by applying each converter voltage vector in 12 different sectors are deduced. In terms of hysteresis look-up-table DPC, based on the power variation rates, modified switching tables are presented to alleviate the active power pulsations, and an asymmetrical hysteresis controller is proposed for active power control to eliminate its steady-state errors. As to predictive DPC, according to the power variation rates, the cause is identified to that the values of the predicted duration times for the auxiliary active voltage vector become negative. Consequently, to solve this problem, two new alternative vector sequences are proposed and compared. A simple compensation method is further added to the basic control scheme of predictive DPC to deal with grid voltage unbalances. Experimental results on a 1.5-kVA grid-connected dc-ac converter are presented to validate the feasibility of the improved switching patterns and the unbalanced compensation method on the DPC strategies for dc-ac converters.
Citizen Participation and Environmental Risk: A Survey of Institutional Mechanisms

Standard approaches to defining and evaluating environmental risk tend to reflect technocratic rather than democratic values. One consequence is that institutional mechanisms for achieving citizen participation in risk decisions rarely are studied or evaluated. This article presents a survey of five institutional mechanisms for allowing the lay public to influence environmental risk decisions: public hearings, initiatives, public surveys, negotiated rule making, and citizens review panels. It also defines democratic process criteria for assessing these and other participatory mechanisms.