Molecular Articulation in Response to Interactive Atomic Forces in Docker

Molecular docking aids in the design of materials supporting the current and future needs of the warfighter by simulating the real-world results of combining molecules. Specifically, it supports research and development in novel non-linear optical materials for laser-hardening and other advanced optical applications. Potential uses for these materials range from personnel and optical system laser protection to holographic information displays. DOCKER, our baseline docking system, minimizes the computational overhead of the simulation by modeling the molecules as rigid objects. This simplification can cause DOCKER\u27s solutions to disagree with the real-world results, because molecules flex as they react to one another and to other external influences, such as heat or the presence of a solvent. Our research adds flexibility to the DOCKER model by articulating it in response to the interactive atomic forces. We anticipate this addition will improve the model\u27s predictive capability by improving its overall fidelity. Articulation also provides a basis for other extensions. These extensions include thermal effects and computation of barrier energy along a reaction path

When Feeling Mixed Can Be Meaningful: The Relation Between Mixed Emotions and Eudaimonic Well-Being

Whilst positive emotions benefit well-being, the role of other more complex emotional experiences for well-being is less well understood. This research therefore investigated the relationship between mixed emotions and eudaimonic well-being. A cross-sectional study (Study 1; N = 429) first demonstrated (using structural equation modelling) that mixed emotions are related to the presence of goal conflict. Importantly, it was also found that mixed emotions are positively related to eudaimonic well-being, and that one potential mechanism linking mixed emotions and eudaimonic well-being is via the search for meaning in life. Study 2 (N = 52) implemented a quasi-experiment regarding a naturally occurring meaningful life event (i.e., graduation day) and again demonstrated that mixed emotions are associated with a greater level of eudaimonic well-being. Implications of these findings include the importance of mixed emotions in the search for meaning in life, and the role of mixed emotions in goal conflict resolution

Evaluation of nebulised hypertonic saline (7%) as an adjunct to physiotherapy in patients with stable bronchiectasis

AbstractSputum clearance is of prime importance in the management of patients with bronchiectasis. While nebulised normal isotonic saline (0.9%) (IS) has been anecdotally used to treat patients with tenacious sputum, the use of hypertonic saline (7%) (HS) could have potential muco-protective and clearance properties.24 patients with bronchiectasis were randomised to receive four single treatment schedules in random order: (1) active cycle breathing technique (ACBT) alone, (2) nebulised terbutaline then ACBT, (3) nebulised terbutaline, nebulised IS then ACBT and (4) nebulised terbutaline, nebulised HS then ACBT.Sputum weights were significantly higher after HS than IS (P=0.002). Ease of expectoration also differed overall (P=<0.0001) and was significantly lower with HS than with IS (P=0.0005). Sputum viscosity differed between treatment phases, with a significant linear trend to reduced sputum viscosity with HS (P=0.0002). These changes were associated with small but statistically significant differences in FEV1 (P=0.043) and FVC (P=0.011) between treatment phases.Nebulised hypertonic saline can be used safely and effectively as an adjunct to physiotherapy in selected patients. A long-term prospective trial is now indicated to determine its effectiveness on long-term infection rate, quality of life and lung function

On a discounted notion of strict dissipativity

Recent results in the literature have provided connections between the so-called turnpike property, near optimality of closed-loop solutions using model predictive control schemes, and strict dissipativity. An important feature of these results is that strict dissipativity provides a checkable condition for the other two properties. These results relate to optimal control problems with undiscounted stage cost. Motivated by applications in economics, we consider optimal control problems with discounted stage cost and define a notion of discounted strict dissipativity. As in the undiscounted case, we show that discounted strict dissipativity provides a checkable condition for various properties of the solutions of the optimal control problem associated with the appropriately defined discounted available storage function

A descriptive analysis of internal and external loads for elite-level tennis drills

Purpose: Planning tennis sessions accentuating physical development requires an understanding of training load (TL). The aims were to describe the external and internal TL of drills and analyze relationships between ratings of perceived exertion (RPE), TL, and other measures. Methods: Fourteen elite-level junior tennis athletes completed 259 individual drills. Six coaches helped devise classifications for all drills: recovery/defensive, open pattern, accuracy, 2-on-1 open, 2-on-1 net play, closed technical, point play, and match play. Notational analysis on stroke and error rates was performed postsession. Drill RPE and mental exertion were collected postdrill, while heart rate (HR) was recorded continuously. Results: Recovery/defensive, open pattern, and point play were significantly greater than closed technical drills (P .05) between categories. Substantial correlations existed for drill RPE and TL with mental exertion (r > .62) for several categories. TL was substantially correlated with total strokes (r > .65), while HR and stroke and error rates were in slight to moderate agreement with RPE and TL (r < .51). Conclusions: Recovery/defensive drills are highest in physiological stress, making them ideal for maximizing physicality. Recovery/defensive drills compromised training quality, eliciting high error rates. In contrast, 2-on-1 net-play drills provided the lowest error rates, potentially appropriate for error-amelioration practice. Open-pattern drills were characterized by significantly higher stroke rates, suggesting congruence with high-repetition practice. Finally, with strong relationships between physical and mental perception, mental exertion may complement currently used monitoring strategies (TL and RPE). © 2014 Human Kinetics, Inc

Comparison of athlete-coach perceptions of internal and external load markers for elite junior tennis training

Purpose: To investigate the discrepancy between coach and athlete perceptions of internal load and notational analysis of external load in elite junior tennis. Methods: Fourteen elite junior tennis players and 6 international coaches were recruited. Ratings of perceived exertion (RPEs) were recorded for individual drills and whole sessions, along with a rating of mental exertion, coach rating of intended session exertion, and athlete heart rate (HR). Furthermore, total stroke count and unforced-error count were notated using video coding after each session, alongside coach and athlete estimations of shots and errors made. Finally, regression analyses explained the variance in the criterion variables of athlete and coach RPE. Results: Repeated-measures analyses of variance and interclass correlation coefficients revealed that coaches significantly (P < .01) underestimated athlete session RPE, with only moderate correlation (r = .59) demonstrated between coach and athlete. However, athlete drill RPE (P = .14; r = .71) and mental exertion (P = .44; r = .68) were comparable and substantially correlated. No significant differences in estimated stroke count were evident between athlete and coach (P = .21), athlete notational analysis (P = .06), or coach notational analysis (P = .49). Coaches estimated significantly greater unforced errors than either athletes or notational analysis (P < .01). Regression analyses found that 54.5% of variance in coach RPE was explained by intended session exertion and coach drill RPE, while drill RPE and peak HR explained 45.3% of the variance in athlete session RPE. Conclusion: Coaches misinterpreted session RPE but not drill RPE, while inaccurately monitoring error counts. Improved understanding of external- and internal-load monitoring may help coach-athlete relationships in individual sports like tennis avoid maladaptive training. © 2014 Human Kinetics, Inc

Recovery from repeated on-court tennis sessions: Combining cold-water immersion, compression, and sleep interventions

To investigate the effects of combining cold-water immersion (CWI), full-body compression garments (CG), and sleep-hygiene recommendations on physical, physiological, and perceptual recovery after 2-a-day on-court training and match-play sessions. Methods: In a crossover design, 8 highly trained tennis players completed 2 sessions of on-court tennis-drill training and match play, followed by a recovery or control condition. Recovery interventions included a mixture of 15 min CWI, 3 h of wearing full-body CG, and following sleep-hygiene recommendations that night, while the control condition involved postsession stretching and no regulation of sleeping patterns. Technical performance (stroke and error rates), physical performance (accelerometry, countermovement jump [CMJ]), physiological (heart rate, blood lactate), and perceptual (mood, exertion, and soreness) measures were recorded from each on-court session, along with sleep quantity each night. Results: While stroke and error rates did not differ in the drill session (P > .05, d .05, d > 0.90). Although accelerometry values did not differ between conditions (P > .05, d .05, d = 0.90). Furthermore, CWI and CG resulted in faster postsession reductions in heart rate and lactate and reduced perceived soreness (P > .05, d > 1.00). In addition, sleep-hygiene recommendations increased sleep quantity (P > .05, d > 2.00) and maintained lower perceived soreness and fatigue (P 2.00). Conclusions: Mixed-method recovery interventions (CWI and CG) used after tennis sessions increased ensuing time in play and lower-body power and reduced perceived soreness. Furthermore, sleep-hygiene recommendations helped reduce perceived soreness. © 2014 Human Kinetics, Inc