Insights from the classical MD simulations

Salt bridges and ionic interactions play an important role in protein stability, protein-protein interactions, and protein folding. Here, we provide the classical MD simulations of the structure and IR signatures of the arginine (Arg)–glutamate (Glu) salt bridge. The Arg-Glu model is based on the infinite polyalanine antiparallel two-stranded β-sheet structure. The 1 μs NPT simulations show that it preferably exists as a salt bridge (a contact ion pair). Bidentate (the end-on and side-on structures) and monodentate (the backside structure) configurations are localized [Donald et al., Proteins 79, 898–915 (2011)]. These structures are stabilized by the short +N–H⋯O− bonds. Their relative stability depends on a force field used in the MD simulations. The side-on structure is the most stable in terms of the OPLS-AA force field. If AMBER ff99SB-ILDN is used, the backside structure is the most stable. Compared with experimental data, simulations using the OPLS all-atom (OPLS-AA) force field describe the stability of the salt bridge structures quite realistically. It decreases in the following order: side-on > end-on > backside. The most stable side-on structure lives several nanoseconds. The less stable backside structure exists a few tenth of a nanosecond. Several short-living species (solvent shared, completely separately solvated ionic groups ion pairs, etc.) are also localized. Their lifetime is a few tens of picoseconds or less. Conformational flexibility of amino acids forming the salt bridge is investigated. The spectral signature of the Arg-Glu salt bridge is the IR-intensive band around 2200 cm−1. It is caused by the asymmetric stretching vibrations of the +N–H⋯O− fragment. Result of the present paper suggests that infrared spectroscopy in the 2000–2800 frequency region may be a rapid and quantitative method for the study of salt bridges in peptides and ionic interactions between proteins. This region is usually not considered in spectroscopic studies of peptides and proteins

Developing an Instrument to Measure Physical Activity Related Self-Worth in Women: Rasch Analysis of the Women\u27s Physical Activity Self-Worth Inventory (WPASWI)

Objectives: The objective of this study is to report on the development of an instrument to assess non-physical aspects of physical activity (PA) -related self-worth (SW). Methods: Three hundred thirty five women (mean age = 36.69 ± 15.94 yrs, BMI = 24.87 ± 4.56) completed the Women’s Physical Activity Self-Worth Inventory (WPASWI), General SW Scale, and a PA Questionnaire. Rasch analysis was used to evaluate the WPASWI. Results: Three PA-related SW subscales were identified: PA Knowledge (16 items), PA Emotional (13 items), and PA Social (8 items). Rasch analysis supported construct validity, and items demonstrated acceptable internal consistency (Cronbach’s alpha = .90, .87 and .72) and test re-test reliability (r = .79, .70, .81). Women who reported regular PA participation had higher PA Knowledge, PA Emotional, PA Social, and General SW than those who reported some or no PA (p \u3c .01) and correlations between Knowledge, Emotional, and Social SW subscales and General SW were .207, .130, and .220, respectively. PA Knowledge and PA Emotional SW had stronger correlations with PA (r = .344, .273, respectively) than did General SW (r = .133). Conclusions: The WPASWI demonstrated good internal consistency, reliability, construct validity and a stronger relationship with PA than a General SW instrument

Women Bound to Be Active: One Year Follow-Up to an Innovative Pilot Intervention to Increase Physical Activity and Self-Worth in Women

The purpose of this investigation was to assess the effectiveness of a lifestyle intervention (a women’s book club; Women Bound to be Active) in promoting long-term physical activity (PA). Thirty-five women (26-70 years; mean age 50.6 years) completed the 8-month intervention and participated in the one-year follow-up. At follow-up, PA returned to baseline levels; however, self-worth and body mass index significantly improved. Women were more knowledgeable about PA at follow-up; however, they failed to maintain PA after the intervention. Components of the intervention were effective in improving self-worth and lowering BMI at one-year follow-up. To enhance long-term PA adherence continued research and intervention modifications are needed

The Impact Of Organizational Goal Convergence, Information-communication Technology Utilization, And Inter-organizational Trust On Network Formation And Sustainability The Case Of Emergency Management In The United States

With the increase of severity and scope of disasters, collaborative networks have become the main tool to tackle with complex emergencies. Networks, however, are mostly effective to the extent they are maintained over time. This study analyzes whether organizational goal convergence, information-communication technology utilization, and inter-organizational trust impacts network sustainability. The main research questions of the study are: (1) How are organizational goals, technical/technological capacity of organizations, and trust among organizations of a network are related to the sustainability of collaborative network relationships? (2) Which of the above-mentioned factors plays the most significant role in affecting network sustainability? Covering the context of emergency management system in the United States, this study utilized a self-administered survey that was electronically distributed to county emergency managers across the country. The data consisting of 534 complete responses was analyzed in Statistical Package for the Social Sciences (SPSS) Inc. software‟s PASW (Predictive Analytics SoftWare) Statistics version 18.0 and transferred to Amos 18.0 software for structural equation modeling (SEM) analysis. The findings suggest that organizational goal convergence, information-communication technology utilization, and inter-organizational trust have positive and statistically significant relationships with network sustainability; and, interorganizational trust is the strongest factor followed by information-communication technology utilization and organizational goal convergence. The study contributes to the literature on network sustainability with specific suggestions for emergency management practitioners

Women Bound To Be Active: A Pilot Study to Explore the Feasibility of an Intervention to Increase Physical Activity and Self-Worth in Women

Increasing physical activity (PA) has become a national health objective due to its associated health benefits, but low participation rates. Therefore, the purpose of this study was to determine the feasibility of an 8-month (September 2006 - April 2007) PA book club (Women Bound to Be Active-WBA) in increasing PA and self-worth (SW) among women. Fifty-six adult women participated in an 8-month intervention consisting of weekly meetings designed to improve PA knowledge, awareness, confidence, and SW. Results indicated a significant increase in PA and SW. The WBA program represents a creative theory-based approach to empowering women to be more active

Effect of Exercise Training and +Gz Acceleration Training on Men

Countermeasures for reduction in work capacity (maximal oxygen uptake and strength) during spaceflight and enhanced orthostatic intolerance during re-entry, landing and egress from the return vehicle are continuing problems. The purpose for this study was to test the hypothesis that passive-acceleration training; supine, interval, exercise plus acceleration training and exercise combined with acceleration training would improve orthostatic tolerance in ambulatory men; and that addition of the aerobic exercise conditioning would not alter this improved tolerance from that of passive-acceleration training. Seven men (24-38 yr) underwent "Passive" training on the Ames human-powered centrifuge (HPC) for 30 min, "Exercise" training on the cycle ergometer with constant +Gz acceleration; and "Combined" exercise training at 40% to 90% of the HPC +Gz(max) exercise level. Maximal supine exercise loads increased significant (P<0.05) by 8.3% (Passive), 12.6% (Exercise), and by 15.4% (Combined) after training, but their post-training maximal oxygen uptakes and maximal heart rates were unchanged. Maximal time to fatigue (endurance) was unchanged with Passive was increased (P<0.05) with Exercise and Combined training. Thus, the exercise in the Exercise and Combined training Phases resulted in greater maximal loads and endurance without effect on maximal oxygen uptake or heart rate. There was a 4% to 6% increase (P<0.05) in all four quadriceps muscle volumes (right and left) after post-Combined training. Resting pre-tilt heart rate was elevated by 12.9% (P<0.05) only after Passive training suggesting that the exercise training attenuated the HR response. Plasma volume (% Delta) was uniformly decreased by 8% to 14% (P<0.05) at tilt-tolerance pre- vs. post-training indicating essentially no effect of training on the level of hypovolemia. Post-training tilt-tolerance time and heart rate were increased (P<0.05) only with Passive training by 37.8% and by 29.1%, respectively. Thus, addition of exercise training appeared to attenuate the increased Passive tilt-tolerance

Religious Values, Practices and Pregnancy Outcomes: A Comparison of the Impact of Sect and Mainstream Christian Affiliation

In this report 6566 women enrolled in the Mater-University of Queensland Study of Pregnancy (MUSP) were separated into three groups; members of religious sects, Christians who attend church frequently and Christians who are infrequent attenders. These three groups, respectively labelled Christian sects, Christian attenders and lukewarm Christians were compared on a number of social background, lifestyle and pregnancy outcome variables. The sect members appeared to have the most favourable health, lifestyles and healthy babies at delivery, though this latter finding appears attributable to specific characteristics of the mother and her lifestyle. On most measures the children of lukewarm Christians appear to manifest the worst health while Christian attenders form a group whose children's health is between that of sect members and lukewarm Christians

Teaching Strategies Utilized by Mathematics Teachers in the 21st-Century

Due to the increasing demands of the twenty-first century work environment, education system must reflect those skills essential for success. Through the development of the 21st-century standards for teachers and students, the Philippines education system has begun the reform process to initiate change towards addressing these new skills. It is through the introduction of various strategies and innovative materials in the teaching-learning process aligned with the development of the 21st-century skills. This study dealt with the teaching strategies utilized by mathematics teachers in the 21st-century in the Schools Division of Urdaneta City during the S.Y. 2019-2020. A total of one hundred two (102) secondary mathematics teachers of the SDO Urdaneta City served as the respondents. Data were obtained using a researcher-designed questionnaire checklist which was validated by experts in the field. Results showed that the least utilized 21st-century teaching strategy by the mathematics teachers is multimedia-based. Thus, a gamified PowerPoint presentation to support the application of multimedia-based strategy was developed. Interestingly, this study found significant differences in the extent of utilization of the teaching strategies by mathematics teachers across sex and type of school. Moreover, findings revealed that significant relationships exist between the extent of utilization of the teaching strategies by mathematics teachers and the profile variables age, sex, relevant training at the national level, and type of school. It was recommended that Mathematics teachers should be encouraged to utilize the gamified PowerPoint template to supplement the teaching-learning process in Mathematics