Miracle-dz/UniFAR-FTUs huggingface dataset:
Normal-Mode-Analysis–Monitored Energy Minimization Procedure for Generating Small–Molecule Bound Conformations

The energy minimization of a small molecule alone does not automatically stop at a local minimum of the potential energy surface of the molecule if the minimum is shallow, thus leading to folding of the molecule and consequently hampering the generation of the bound conformation of a guest in the absence of its host. This questions the practicality of virtual screening methods that use conformations at local minima of their potential energy surfaces (local minimum conformations) as potential bound conformations. Here we report a normal-mode-analysis–monitored energy minimization (NEM) procedure that generates local minimum conformations as potential bound conformations. Of 22 selected guest–host complex crystal structures with guest structures possessing up to four rotatable bonds, all complexes were reproduced, with guest mass–weighted root mean square deviations of <1.0 Å, through docking with the NEM–generated guest local minimum conformations. An analysis of the potential energies of these local minimum conformations showed that 22 (100%), 18 (82%), 16 (73%), and 12 (55%) of the 22 guest bound conformations in the crystal structures had conformational strain energies of less than or equal to 3.8, 2.0, 0.6, and 0.0 kcal/mol, respectively. These results suggest that (1) the NEM procedure can generate small–molecule bound conformations, and (2) guests adopt low-strain–energy conformations for complexation, thus supporting the virtual screening methods that use local minimum conformations.
Fit Happens Globally: A Meta-Analytic Comparison of the Relationships of Person–Environment Fit Dimensions with Work Attitudes and Performance Across East Asia, Europe, and North America

In this cross-cultural meta-analysis, we examine the relationships between person-environment [P-E] fit and work attitudes (organizational commitment, job satisfaction, and intent to quit) as well as job performance based on 96 studies (110 independent samples) conducted in East Asia, Europe, and North America. We compare the results across cultures while focusing on 4 dimensions of P-E fit (person-job fit, person-organization fit, person-group fit, and person-supervisor fit) separately and jointly. Findings suggest that the effects of rational fit (person-organization and person-job fit) are (relatively) stronger in North America and, to a lesser extent, Europe than in East Asia. However, the effects of relational fit (person-group and person-supervisor fit) are (relatively) stronger in East Asia than in North America. This highlights that in collectivistic and high power distance (vs. individualistic and low power distance) cultures, relational (vs. rational) fit is more salient in influencing employees’ perceptions about their work environments. Results are less clear concerning job performance. What is common across cultures is that, regardless of which dimension of P-E fit is being considered, fit happens and high levels of fit lead to positive outcomes, confirming the universal relevance of fit phenomenon.
Persönlichkeit und Gesundheit

Zusammenfassung. Gesundheitsbewusstes Verhalten (wie z.B. Sport, Ernahrung, Verzicht auf Tabakkonsum) leistet einen bedeutsamen Beitrag zu Gesundheit und Wohlbefinden. Trotz des gut dokumentierten Nutzens verhalt sich ein Grosteil der Bevolkerung in den westlichen Industrienationen weniger gesundheitsbewusst als dies vorteilhaft ware. Warum aber unterscheiden sich Personen in Lebensstil und Gesundheitsverhalten? Welchen Einfluss hat Personlichkeit auf Gesundheit und inwiefern wird dieser Zusammenhang durch Gesundheitsverhalten vermittelt? Im Rahmen der Zwillingsstudie zu Personlichkeit und Wohlbefinden (TwinPaW; Twin Study on Personality and Well-being; Spinath & Wolf, 2006) wurden Personlichkeit, Gesundheit und das Gesundheitsverhalten von 302 ein- und zweieiigen Zwillingspaaren mittels Fragebogenverfahren detailliert erfasst. Mithilfe von Mediatoranalysen sowie uni- und multivariaten verhaltensgenetischen Analysen wurden Annahmen aus zwei theoretischen Modellen, dem Health Behavior Modell und dem Consti.
Variations in Age-Related Deficits among Episodic Memory Tasks: An Archival Study

Abstract Craik (1986) has proposed that age-related deficits on memory tasks are proportional to the extent to which these tasks require the use of self-initiated operations. Because the number of required self-initiated operations vary among traditional episodic memory tasks, these tasks should display a gradation of age-related deficits. The objective of this study was to test this hypothesis. A secondary analysis (i.e. based on the results of previous studies) was performed on 22 studies in which verbal stimuli were used as targets on more than one episodic memory task. Of the 24 comparisons provided by the studies, 21 supported the gradation concept. This result suggests that the self-initiated operation hypothesis is valid. Résumé Craik (1986) a proposé que les déficits liés à l'âge dans les tâches mnésiques sont proportionnelles au nombre d'opérations auto-initiées qu'elles requièrent. Étant donné que le nombre d'opérations auto-initiées varie parmi les tâches mnésiques traditionnelles (i.e. reconnaissance, rappel indicé et rappel libre), ces tâches devraient démontrer une gradation de l'ampleur des déficits liés à l'âge. Cette étude avait pour but de tester cette hypothèse. Une analyse secondaire (i.e. fondée sur des données amassées lors d'études précédentes) a été effectuée sur 22 recherches dans lesquelles des stimuli verbaux avaient été utilisés dans plus d'une témoire épisodique. Des 24 comparaisons fournies par les recherches, 21 appuient l'existence d'une gradation. Ce résultat suggère que l'hypothese des opérations auto-initiées est valide.
Social movement oriented citizenship in Colombia: The effects of curriculum, pedagogy and extra-curricular activities on student orientation

Social movement oriented citizenship (SMOC) centers on peaceful protest, proactive community involvement and participation in activities to support human rights and environmental protection. Research generally on SMOC is extremely limited; even more so is research that analyses the influence of school- and student-level, policy-relevant variables on SMOC. Using 1999 survey data on student civic knowledge, attitudes and behaviors, this study looks at this relationship in the context of Colombia. Controlling for background characteristics and student personal disposition, findings from regression analysis suggest that pedagogy and curriculum which encourage discussion, promote an open classroom climate, and implement a social movement-centered curriculum are positively and significantly related to the development in students of SMOC, while after school-related activities are not.
The Talent Search Model

Typical standardized achievement tests cannot provide accurate information about gifted students' abilities because they are not challenging enough for such students. Talent searches solve this problem through above-level testing—using tests designed for older students to raise the ceiling for younger, gifted students. Currently, talent search programs serve gifted students from grades 2 through 8 throughout the mainland United States and in several foreign countries. Extensive research demonstrates that above-level test scores differentiate among levels of giftedness and have important implications for educational planning. Students with high scores learn advanced material rapidly and well and thrive in accelerated learning settings. Therefore, talent searches have followed up on testing with educational programs, many of which focus on acceleration. Decades of research have documented both academic and psychosocial benefits to participants. Perhaps the greatest challenge ahead of the talent searches is that of facilitating the appropriate education of gifted students in the school setting.
Study on determining the Myers-Briggs personality type based on individual's handwriting

Studies in psychology showed a close link between handwriting and personality, but this was never formally analyzed. In the context of career development there is a need to determine the personality type in a more efficient manner than the classic questionnaire. Moreover, in the fields of psychology and medicine, constant monitoring the patient's personality can provide information regarding his mental health status, if he suffers from mental disorders or show psychological symptoms for common physical diseases. We analyze the link between personality types and handwriting, by correlating the handwriting features with the personality primitives in a neural-network 3-level architecture. Results show an accuracy of 86.7% in determining the personality type, with highest accuracies for Extravert vs. Introvert and Thinking vs. Feeling personality primitives. The system computes the personality type in less than 1 minute, proving to be more efficient than a questionnaire and suitable for real-life use.
Estimation of the Relationship between Urban Park Characteristics and Park Cool Island Intensity by Remote Sensing Data and Field Measurement

The cooling effects of urban parks, which form “Park Cool Island” (PCI), can help decrease land surface temperature (LST) and mitigate urban heat island (UHI) effects. PCI intensity largely depends on the characteristics of urban parks. The relationship between PCI intensity and urban park characteristics such as urban park size has been well documented. However, it is still unclear how urban forest structures in parks affect PCI intensity and particularly whether the relationship changes across seasons. In this study, PCI intensity for 33 parks in Changchun, China was obtained from Landsat-5 Thematic Mapper (TM) data and then correlated with urban park characteristics such as the size derived from “Systeme Probatoire d’Observation dela Tarre” (SPOT) satellite data and the forest structures of parks derived from the field-based survey to uncover the relationship between urban park characteristics and PCI intensity. Our results suggested that (1) The PCI intensity varied across seasons and the cooling effect of parks in summer was higher than that in autumn. (2) The increase of urban park size was still an effective measure to mitigate UHI. However, urban park size was non-linearly correlated to PCI intensity. (3) Not only by increasing urban park size, but also by optimizing urban park shape and forest structures in parks can increase PCI intensity. (4) The relationship between PCI intensity and urban park characteristics changed across seasons and seasons should be considered when exploring the relationship between them. These findings can deepen the understanding of PCI formation and provide useful information for urban planners about how to design urban parks to maximize their PCI intensity and mitigate UHI effects.
The relationship of pregnancy to human immunodeficiency virus disease progression.

OBJECTIVE This study was undertaken to determine the effect of pregnancy on progression of human immunodeficiency virus (HIV) disease. STUDY DESIGN We compared the immunologic, clinical, and virologic courses of 953 women who had no additional pregnancy after their index pregnancy, with the courses of 329 women who had a second pregnancy subsequent to their index pregnancy. Baseline variables included use of antiretroviral therapy, and CD4 and HIV RNA values. A linear spline growth curve model was used to describe trajectories of variables. The Cox proportional hazards model was used to assess selected covariates on the time to development of clinical class C events or death. RESULTS Women with repeat pregnancies were less likely to be on antiretroviral therapy at baseline and had a higher CD4% count immediately after their first delivery. The average trajectory of CD4 values in the one-pregnancy group was almost identical to the average trajectory in the repeat pregnancy group. RNA levels in the single-pregnancy group started higher but ended lower than in the second-pregnancy group, although slope differences were modest. There were no significant differences in time to class C events, although women in the repeat-pregnancy group tended to survive longer. CONCLUSION Repeat pregnancies do not have significant effects on the course of HIV disease.
Training selection for tuning entity matching

Entity matching is a crucial and difficult task for data integration. An effective solution strategy typically has to combine several techniques and to find suitable settings for critical configuration parameters such as similarity thresholds. Supervised (training- based) approaches promise to reduce the manual work for determining (learning) effective strategies for entity matching. However, they critically depend on training data selection which is a difficult problem that has so far mostly been addressed manually by human experts. In this paper we propose a training- based framework called STEM for entity matching and present different generic methods for automatically selecting training data to combine and configure several matching techniques. We evaluate the proposed methods for different match tasks and small- and medium-sized training sets.
Meta-Analyses of Sex Differences in Responses to Sexual Versus Emotional Infidelity

From 54 articles, 172 effect sizes were meta-analyzed to determine whether men and women are differentially distressed by emotional versus sexual infidelity. Predictions were derived and tested from an evolutionary psychology (EP) perspective, a social–cognitive perspective, and the double-shot perspective. The data were not consistent with the EP predictions because men tended to respond in the predicted manner in only the U.S. student samples, whereas the rest of the data were largely consistent with the social–cognitive theory. Specifically, both sexes tended to be more upset by emotional than sexual infidelity when forced to choose which type of infidelity was more distressing. Both sexes indicated that sexual infidelity was more distressing than emotional when asked to rate their level of distress separately for each using continuous measures. The lesbian and gay samples were mostly consistent with the double-shot hypothesis because they tended to respond based on stereotyping grounded in the sex of their partner, paralleling heterosexuals in this regard. Analysis of the scenarios designed to test the double-shot hypothesis found somewhat smaller effects when the possibility of both types of infidelity was ruled out. These findings suggest that professionals seeking to address problems associated with jealousy in romantic relationships would profit from avoiding sex-linked assumptions about which aspect of infidelity is likely to be more upsetting.
Oral communication: a gateway to understanding adolescents' sexual risk behaviour

Sub-Saharan Africa is predominantly an oral society. Oral communication tools such as songs, proverbs and metaphorical sayings are used to inform and educate people. These communication tools are not usually seen as methods for data collection, more especially in HIV and AIDS research. Oral communication tools are important in the context of Botswana because they produce a descriptive and analytical basis for understanding adolescents' behaviour and sexual worldview. To develop culturally and developmentally appropriate interventions to dissuade adolescents from engaging in sexual risk behaviour, metaphorical language, proverbs and songs were used to solicit data. The paper highlights sexual risk behaviours among adolescents who emanated from using the above methods. Lastly, the importance of mainstreaming culture in the research process to ensure representation of the voices of adolescents and parents in managing HIV and AIDS is emphasised.
Regulation of summer dormancy by water deficit and ABA in Poa bulbosa ecotypes.

BACKGROUND AND AIMS Survival of many herbaceous species in Mediterranean habitats during the dry, hot summer depends on the induction of summer dormancy by changes in environmental conditions during the transition between the winter (growth) season to the summer (resting) season, i.e. longer days, increasing temperature and drought. In Poa bulbosa, a perennial geophytic grass, summer dormancy is induced by long days, and the induction is enhanced by high temperature. Here the induction of summer dormancy in a Mediterranean perennial grass by water deficit under non-inductive photoperiodic conditions is reported for the first time. METHODS Plants grown under 22/16 degrees C and non-inductive short-day (9 h, SD) were subjected to water deficit (WD), applied as cycles of reduced irrigation, or sprayed with ABA solutions. They were compared with plants in which dormancy was induced by transfer from SD to inductive long-day (16 h, LD). Responses of two contrasting ecotypes, from arid and mesic habitats were compared. Dormancy relaxation in bulbs from these ecotypes and treatments was studied by comparing sprouting capacity in a wet substrate at 10 degrees C of freshly harvested bulbs to that of dry-stored bulbs at 40 degrees C. Endogenous ABA in the bulbs was determined by monoclonal immunoassay analysis. KEY RESULTS Dormancy was induced by WD and by ABA application in plants growing under non-inductive SD. Dormancy induction by WD was associated with increased levels of ABA. Bulbs were initially deeply dormant and their sprouting capacity was very low, as in plants in which dormancy was induced by LD. Dormancy was released after 2 months dry storage at 40 degrees C in all treatments. ABA levels were not affected by dormancy relaxation. CONCLUSIONS Summer dormancy in P. bulbosa can be induced by two alternative and probably additive pathways: (1) photoperiodic induction by long-days, and (2) water deficit. Increased levels of endogenous ABA are involved in both pathways.
Meeting Developmental Challenges During Emerging Adulthood

A one-year follow-up study examined the role of developmental challenges, personality (dependency, self-criticism, and personal efficacy), and support systems in adaptation among Israeli emerging adults (N = 236) participating in a preparatory academic program. Participants were assessed during their enrollment in the preparatory academic program and one year later, after graduation, when their academic success or failure could be determined. Personal efficacy predicted higher levels of goal investment and goal progress, as well as more positive life events. In contrast, self-criticism predicted lower goal investment, higher goal stress, and a reduced number of positive events. Self-criticism also predicted elevated levels of amotivation and an increase in depressive and anxiety symptoms. Paternal social support predicted young people's more favorable adaptation one year later. Among young adult males, academic failure predicted later level of symptoms and more negative events. These findings encourage further examination of the role of personality and family relationships in the transition to adulthood.
English and American Indian Languages

This essay discusses some of the contrasts which can be drawn between written discourse in English and the forms of written language discourse associated with members of American Indian speech communities. I word my reference to the second member of this pairing very cautiously. If contrasts of this sort are to be made with standard English discourse as used outside those communities, then several “Indian-related” discourse forms need to be considered.
A critical analysis of the view that right atrial pressure determines venous return.

A. C. Guyton pioneered major advances in understanding cardiovascular equilibrium. He superimposed venous return curves on cardiac output curves to reveal their intersection at the one level of right atrial pressure (Pra) and flow simultaneously consistent with independent properties of the heart and vasculature. He showed how this point would change with altered properties of the heart (e.g., contractility, sensitivity to preload) and/or of the vasculature (e.g., resistance, total volume). In such graphical representations of negative feedback between two subdivisions of a system, one input/output relationship is necessarily plotted backward, i.e., with the input variable on the y-axis (here, the venous return curve). Unfortunately, this format encourages mistaken ideas about the role of Pra as a "back pressure," such as the assertion that elevating Pra to the level of mean systemic pressure would stop venous return. These concepts are reexamined through review of the original experiments on venous return, presentation of a hypothetical alternative way for obtaining the same data, and analysis of a simple model.
HLA-DQB1 Allele and Hypocretin in Korean Narcoleptics with Cataplexy

Cataplexy is one of the most pathognomonic symptoms in narcolepsy. This study was designed to investigate the frequency of the HLA-DQB1 allele and cerebrospinal fluid (CSF) hypocretin levels in Korean narcoleptics with cataplexy as compared with those who do not have cataplexy. Seventy-two narcoleptics were selected based on polysomnography and multiple sleep latency test as well as their history and clinical symptoms at Sleep Disorders Clinic. The patients were divided into a narcolepsy with cataplexy group (n=56) and a narcolepsy without cataplexy group (n=16). All patients were subjected to HLA typing to determine the frequency of DQB1 allele and to spinal tapping to measure the level of CSF hypocretin. In cataplexy-positive patients, as compared with cataplexy-negative patients, the frequency of HLA-DQB1*0602 was found to be significantly high (89.3% vs. 50.0%) (p=0.003). On the other hand, the frequency of HLA-DQB1*0601 was found to be significantly low (0% vs. 43.8%) (p<0.001). In 48 of 56 cataplexy-positive patients (85.7%), hypocretin levels were decreased (≤110 pg/mL). However, only 6 of 16 cataplexy-negative patients (37.5%) exhibited a decreased hyopcretin level (p<0.001). The high frequency of HLA-DQB1*0602, low frequency of HLA-DQB1*0601 and low hypocretin levels in cataplexy-positive groups suggest that cataplexy-positive narcolepsy might be an etiologically different disease entity from the cataplexy-negative.
African American Undergraduate Students’ Wisdom and Ego-Identity Development

The present study provides valuable insight into African American youths’ ego-identity and wisdom development. The study examines the relationship between wisdom dimensions (cognitive, affective, and reflective) and ego-identity statuses (achievement, moratorium, foreclosure, and diffusion), and age and gender differences among 198 African American college students (age 18-25 years). The study also examines how self-esteem and resilience are related to wisdom and ego-identity. The results show that (a) age contributes to reflective and affective dimensions of wisdom, (b) there is no association between identity achievement and wisdom, (c) moratorium, foreclosure, and diffusion are negatively associated with wisdom, (d) gender does not predict wisdom, but does affect foreclosure and diffusion, (e) reflective and affective wisdom are related to resilience and self-esteem, and (f) both resilience and self-esteem are related to identity achievement. This study provides insight into the importance of fostering reflective and affective abilities for holistic development among young African Americans.