First-principles based force-field for the interaction of proteins with Au(100)(5 x 1): an extension of GolP-CHARMM

Noncovalent recognition between peptides and inorganic materials is an established phenomenon. Key to exploiting these interactions in a wide range of materials self-assembly applications would be to harness the facet-selective control of peptide binding onto these materials. Fundamental understanding of what drives facet-selectivity in peptide binding is developing, but as yet is not sufficient to enable design of predictable facet-specific sequences. Computational simulation of the aqueous peptide-gold interface, commonly used to understand the mechanisms driving adsorption at an atomic level, has thus far neglected the role that surface reconstruction might play in facet specificity. Here the polarizable GolP-CHARMM suite of force fields is extended to include the reconstructed Au(100) surface. The force field, compatible with the bio-organic force field CHARMM, is parametrized using first-principles data. Our extended force field is tailored to reproduce the heterogeneity of weak chemisorbing N and S species to specific locations in the Au(100)(5 × 1) surface identified from the first-principles calculations. We apply our new model to predict and compare the three-dimensional structure of liquid water at Au(111), Au(100)(1 × 1), and Au(100)(5 × 1) interfaces. Using molecular dynamics simulations, we predict an increased likelihood for water-mediated peptide adsorption at the aqueous-Au(100)(1 × 1) interface compared with the Au(100)(5 × 1) interface. Therefore, our findings suggest that peptide binding can discriminate between the native and reconstructed Au(100) interfaces and that the role of reconstruction on binding at the Au(100) interface should not be neglected. © 2013 American Chemical Society.

Relationship between lower limb neuromuscular performanceand bone strength in postmenopausal women with mild knee osteoarthritis

Objectives: To investigate whether neuromuscular performance predicts lower limb bone strength in different lower limb sites in postmenopausal women with mild knee osteoarthritis (OA). Methods: Neuromuscular performance of 139 volunteer women aged 50-68 with mild knee OA was measured using maximal counter movement jump test, isometric knee flexion and extension force and figure-of-eight-running test. Femoral neck section modulus (Z, mm3) was determined by data obtained from dualenergy X-ray absorptiometry. Data obtained using peripheral quantitative computed tomography was used to asses distal tibia compressive (BSId, g2/cm4) and tibial mid-shaft bending (SSImaxmid, mm3) strength indices. Results: After adjustment for height, weight and age, counter movement jump peak power production was the strongest independent predictor for Z (β=0.44; p<0.001) and for BSId (β=0.32; p=0.003). This was also true in concentric net impulse for Z (β=0.37; p=0.001) and for BSId (β=0.40; p<0.001). Additionally, knee extension force (β=0.30; p<0.001) and figure-of-eight-running test (β= -0.32; p<0.001) were among strongest independent predictors for BSId after adjustments. For SSImaxmid, concentric net impulse (β=0.33; p=0.002) remained as the strongest independent predictor after adjustments. Conclusions: Neuromuscular performance in postmenopausal women with mild knee OA predicted lower limb bone strength in every measured skeletal site.

Volunteering and well-being : do self-esteem, optimism, and perceived control mediate the relationship?

Volunteers play a vital role in modern societies by boosting the labor force within both the public and private sectors. While the factors that may lead people to volunteer have been investigated in a number of studies, the means by which volunteering contributes to the well-being of such volunteers is poorly understood. It has been suggested through studies that focus on the absence of depression in volunteers that self-esteem and sense of control may be major determinants of the increased well-being reported by volunteers. This is consistent with the homeostatic model of subjective well-being, which proposes that self-esteem, optimism, and perceived control act as buffers that mediate the relationship between environmental experience and subjective well-being (SWB). Using personal well-being as a more positive measure of well-being than absence of depression, this study further explored the possible mediating role of self-esteem, optimism, and perceived control in the relationship between volunteer status and well-being. Participants (N = 1,219) completed a 97-item survey as part of the Australian Unity Wellbeing project. Variables measured included personal well-being, self-esteem, optimism, and a number of personality and psychological adjustment factors. Analyses revealed that perceived control and optimism, but not self-esteem, mediated the relationship between volunteer status and personal well-being.

Female labour force participation, fertility and infant mortality in Australia : some empirical evidence from Granger causality tests

This study applies Granger causality tests within a multivariate error correction framework to examine the relationship between female participation rates, infant mortality rates and fertility rates for Australia using annual data from 1960 to 2000. Decomposition of variance and impulse response functions are also considered. The main findings are twofold. First, in the short run there is unidirectional Granger causality running from the fertility rate to female labour force participation and from the infant mortality rate to female labour force participation while there is neutrality between the fertility rate and infant mortality rate. Second, in the long run both the fertility rate and infant mortality rate Granger cause female labour participation.

Endurance training adaptations modulate the redox–force relationship of rat isolated slow-twitch skeletal muscles

1. Studies have shown that, in isolated skeletal muscles, maximum isometric force production (Po) is dependent on muscle redox state. Endurance training increases the antioxidant capacity of skeletal muscles, a factor that could impact on the force-producing capacity following exogenous exposure to an oxidant. We tested the hypothesis that 12 weeks treadmill training would increase anti-oxidant capacity in rat skeletal muscles and alter their response to exogenous oxidant exposure.

2. At the conclusion of the 12 week endurance-training programme, soleus (slow-twitch) muscles from trained rats had greater citrate synthase (CS) and catalase (CAT) activity compared with soleus muscles from untrained rats (P < 0.05).
In contrast, CAT activity of extensor digitorum longus (EDL; fast-twitch) muscles from trained rats was not different to EDL muscles of untrained rats. The CS activity was lower in EDL muscles from trained compared with untrained rats (P < 0.05).

3. Equilibration with exogenous hydrogen peroxide (H2O2, 5 mmol/L) increased the Po of soleus muscles from untrained rats for the duration of treatment (30 min), whereas the Po of EDL muscles was affected biphasically, with a small increase initially (after 5 min), followed by a more marked decrease in Po (after 30 min). The H2O2-induced increase in Po of soleus muscles from trained rats was less than that in untrained rats (P < 0.05), but no differences were observed in the Po of EDL muscles following training.

4. The results indicate that 12 weeks endurance running training conferred adaptations in soleus but not EDL muscles. These adaptations were associated with an attenuation of the oxidant-induced increase in Po of soleus muscles from trained compared with untrained rats. We conclude that endurance training-adapted soleus muscles have a slightly altered redox - force relationship.

Tensile behaviour of non-uniform fibres and fibrous composites

This work investigates the tensile behaviour of non-uniform fibres and fibrous composites. Wool fibres are used as an example of non-uniform fibres because they're physical, morphological and geometrical properties vary greatly not only between fibres but also within a fibre. The focus of this work is on the effect of both between-fibre and within-fibre diameter variations on fibre tensile behaviour. In addition, fit to the Weibull distribution by the non-brittle and non-uniform visco-elastic wool fibres is examined, and the Weibull model is developed further for non-uniform fibres with diameter variation along the fibre length. A novel model fibre composite is introduced to facilitate the investigation into the tensile behaviour of fibre-reinforced composites. This work first confirms that for processed wool, its coefficient of variation in break force can be predicted from that of minimum fibre diameters, and the prediction is better for longer fibres. This implies that even for processed wool, fibre breakage is closely associated with the occurrence of thin sections along a fibre, and damage to fibres during processing is not the main cause of fibre breakage. The effect of along-fibre diameter variation on fibre tensile behaviour of scoured wool and mohair is examined next. Only wet wool samples were examined in the past. The extensions of individual segments of single non-uniform fibres are measured at different strain levels. An important finding is the maximum extension (%) (Normally at the thinnest section) equals the average fibre extension (%) plus the diameter variation (CV %) among the fibre segments. This relationship has not been reported before. During a tensile test, it is only the average fibre extension that is measured. The third part of this work is on the applicability of Weibull distribution to the strength of non-uniform visco-elastic wool fibres. Little work has been done for wool fibres in this area, even though the Weibull model has been widely applied to many brittle fibres. An improved Weibull model incorporating within-fibre diameter variations has been developed for non-uniform fibres. This model predicts the gauge length effect more accurately than the conventional Weibull model. In studies of fibre-reinforced composites, ideal composite specimens are usually prepared and used in the experiments. Sample preparation has been a tedious process. A novel fibre reinforced composite is developed and used in this work to investigate the tensile behaviour of fibre-reinforced composites. The results obtained from the novel composite specimen are consistent with that obtained from the normal specimens.

Clegg hammer measures and human external landing forces : is there a relationship?

Ground hardness is deemed an important consideration for player safety for sports played on natural turf surfaces. Currently, a ground hardness measure is being determined using a Clegg hammer, with the suitability for play dependent on an acceptable reading. This study aimed to examine whether a relationship between Clegg hammer readings and ground reaction forces (GRF’s) generated by a human during a drop landing exist. Fifteen male community level Australian football players were recruited for the study. Participants performed a single leg drop landing on the right leg from a 45cm box onto the force plate to record GRF’s. Ten trials were conducted for three conditions: no shock pad, thin shock pad (15mm) and thick shock pad (50mm) under a synthetic turf sample. Four consecutive Clegg hammer readings were recorded following each set of ten trials. Variables of interest were maximum vertical GRF (Max vGRF), maximum rate of loading (Max RoL) and Clegg hammer (CH) readings. Pearson’s Correlation Coefficient was conducted to examine the relationship between variables and conditions. Slight to fair relationships were found between the Max vGRF and any of the four CH drops (0.181 ≤r≥ 0.189; p ≤ 0.01). This finding was similar to the relationship with Max RoL (0.209 ≤r≥ 0.217; p ≤ 0.01). When analysed for the specific shock pad condition, the relationships remained poor (r <0.1; p ≥ 0.29), with the exception of the Max RoL and the CH readings on the thick shock pad (0.1 ≤r≥ 0.2; p ≥ 0.03). The results of this study show that the ground reaction forces experienced by a human on different levels of surface hardness are significantly different to the forces on impact of the Clegg hammer. Consequently, the Clegg hammer may not be the most appropriate device for relating surface hardness to player safety, thus it is possible that the Clegg hammer alone is insufficient in globally determining ground safety.

Sharpening the focus of force field analysis

The purpose is to explore the inherent complexity of Kurt Lewin's force field theory through applied analysis of organizational case examples and related methods. The methodology applies a range of tools from the consultancy research domain, including force field analysis of complex organizational scenarios, and applies bricolage and corroboration to emerging discoveries from semi-structured interviews, author experience, critical reflection and literature survey. Findings are that linear representation of internal and external forces in organizational applications of field theory does not fully explain the paradox of inverse vectors in the forces of change. The force field is not an impermeable thing; instead, it morphs. Examples of the inverse principle and its effects are detailed and extended in this analysis. The implications of the research are that force field analysis and related change processes promoted in organizational change literature run the risk of missing key complexities. The inclusion of the inverse principle can provide enhanced, holistic understanding of the prevailing forces for change. The augmentation of the early work of Kurt Lewin, and extension of previous analyses of his legacy in the Journal of Change Management and elsewhere, provide, in this article, change analysis insights that align well with current organizational environments.

Relationship between overweight and health-related quality of life in secondary school children in Fiji: results from a cross-sectional population-based study

Objective
To investigate the relationship between excess weight (overweight and obesity) and health-related quality of life (HRQoL) in a sample of secondary school children in Fiji, by gender, age and ethnicity.

Methods
The study comprised 8947 children from forms 3–6 (age 12–18 years) in 18 secondary schools on Viti Levu, the main island of Fiji. Body mass index (BMI) was calculated from measured height and weight, and weight status was classified according to the International Obesity Task Force recommendations. HRQoL was measured by the self-report version of the Pediatric Quality of Life Inventory 4.0.

Results
HRQoL was similar in children with obesity and normal weight. Generally, this was replicated when analyzed separately by gender and ethnicity, but age stratification revealed disparities. In 12–14-year-old children, obesity was associated with better HRQoL, owing to better social and school functioning and well-being, and in 15–18-year olds with poorer HRQoL, owing to worse physical, emotional and social functioning and well-being (Cohen’s d 0.2–0.3). Children with a BMI in the overweight range also reported a slightly lower HRQoL than children with a BMI in the normal weight range, but although statistically significant, the size of this difference was trivial (Cohen’s d <0.2).

Discussion
The results suggest that, overall there is no meaningful negative association between excess weight and HRQoL in secondary school children in Fiji. This is in contradiction to the negative relationship between excess weight and HRQoL shown in studies from other countries and cultures. The assumption that a large body size is associated with a lower quality of life cannot be held universally. Although a generally low HRQoL among children in Fiji may be masking or overriding the potential effect of excess weight on HRQoL, socio-economic and/or socio-cultural factors, may help to explain these relationships.

A meta-analysis of trabecular bone score in fracture risk prediction and its relationship to FRAX

Trabecular bone score (TBS) is a grey-level textural index of bone microarchitecture derived from lumbar spine dual-energy X-ray absorptiometry (DXA) images. TBS is a BMD-independent predictor of fracture risk. The objective of this meta-analysis was to determine whether TBS predicted fracture risk independently of FRAX probability and to examine their combined performance by adjusting the FRAX probability for TBS. We utilized individual level data from 17,809 men and women in 14 prospective population-based cohorts. Baseline evaluation included TBS and the FRAX risk variables and outcomes during follow up (mean 6.7 years) comprised major osteoporotic fractures. The association between TBS, FRAX probabilities and the risk of fracture was examined using an extension of the Poisson regression model in each cohort and for each sex and expressed as the gradient of risk (GR; hazard ratio per 1SD change in risk variable in direction of increased risk). FRAX probabilities were adjusted for TBS using an adjustment factor derived from an independent cohort (the Manitoba Bone Density Cohort). Overall, the GR of TBS for major osteoporotic fracture was 1.44 (95% CI: 1.35-1.53) when adjusted for age and time since baseline and was similar in men and women (p > 0.10). When additionally adjusted for FRAX 10-year probability of major osteoporotic fracture, TBS remained a significant, independent predictor for fracture (GR 1.32, 95%CI: 1.24-1.41). The adjustment of FRAX probability for TBS resulted in a small increase in the GR (1.76, 95%CI: 1.65, 1.87 vs. 1.70, 95%CI: 1.60-1.81). A smaller change in GR for hip fracture was observed (FRAX hip fracture probability GR 2.25 vs. 2.22). TBS is a significant predictor of fracture risk independently of FRAX. The findings support the use of TBS as a potential adjustment for FRAX probability, though the impact of the adjustment remains to be determined in the context of clinical assessment guidelines.

The relationship between cranial structure, biomechanical performance and ecological diversity in varanoid lizards

This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.Skull structure is intimately associated with feeding ability in vertebrates, both in terms of specific performance measures and general ecological characteristics. This study quantitatively assessed variation in the shape of the cranium and mandible in varanoid lizards, and its relationship to structural performance (von Mises strain) and interspecific differences in feeding ecology. Geometric morphometric and linear morphometric analyses were used to evaluate morphological differences, and finite element analysis was used to quantify variation in structural performance (strain during simulated biting, shaking and pulling). This data was then integrated with ecological classes compiled from relevant scientific literature on each species in order to establish structure-function relationships. Finite element modelling results showed that variation in cranial morphology resulted in large differences in the magnitudes and locations of strain in biting, shaking and pulling load cases. Gracile species such as Varanus salvadorii displayed high strain levels during shaking, especially in the areas between the orbits. All models exhibit less strain during pull back loading compared to shake loading, even though a larger force was applied (pull =30N, shake = 20N). Relationships were identified between the morphology, performance, and ecology. Species that did not feed on hard prey clustered in the gracile region of cranial morphospace and exhibited significantly higher levels of strain during biting (P = 0.0106). Species that fed on large prey clustered in the elongate area of mandible morphospace. This relationship differs from those that have been identified in other taxonomic groups such as crocodiles and mammals. This difference may be due to a combination of the open 'space-frame' structure of the varanoid lizard skull, and the 'pull back' behaviour that some species use for processing large prey.