Material Well-being, Social Relationships and Children’s Overall Life Satisfaction in Hong Kong

There has been growing research interest into child poverty and child well-being in Asia. However the development of qualitative and quantitative data in the field predominately adopts ‘expert-led’ or adult-derived measures of child poverty. This article aims to explore variations in children’s overall life satisfaction by their socio-demographic characteristics and social relationships in Hong Kong. Data used in this article is drawn from the first wave of the Strategic Public Policy Research (SPPR) project – ‘Trends and Implications of Poverty and Social Disadvantages in Hong Kong: A Multi-disciplinary and Longitudinal Study’. This article reports, for the first time evidence based on a child-derived material deprivation index - thereby addressing the limitations in traditional adult-derived child poverty measures. The study found that child deprivation explained more of the variation in children’s overall life satisfaction than traditional adult-reported income poverty. Further analyses showed that children’s perceived positive relationships with family and teachers, perceived strong social support from family, and experience of being bullied were associated with their life satisfaction

Evaluating parameterization protocols for hydration free energy calculations with the AMOEBA polarizable force field

Hydration free energy (HFE) calculations are often used to assess the performance of biomolecular force fields and the quality of assigned parameters. The AMOEBA polarizable force field moves beyond traditional pairwise additive models of electrostatics and may be expected to improve upon predictions of thermodynamic quantities such as HFEs over and above fixed point charge models. The recent SAMPL4 challenge evaluated the AMOEBA polarizable force field in this regard, but showed substantially worse results than those using the fixed point charge GAFF model. Starting with a set of automatically generated AMOEBA parameters for the SAMPL4 dataset, we evaluate the cumulative effects of a series of incremental improvements in parameterization protocol, including both solute and solvent model changes. Ultimately the optimized AMOEBA parameters give a set of results that are not statistically significantly different from those of GAFF in terms of signed and unsigned error metrics. This allows us to propose a number of guidelines for new molecule parameter derivation with AMOEBA, which we expect to have benefits for a range of biomolecular simulation applications such as protein ligand binding studie

Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field

The effects of electronic polarization in biomolecular interactions will differ depending on the local dielectric constant of the environment, such as in solvent, DNA, proteins, and membranes. Here the performance of the AMOEBA polarizable force field is evaluated under nonaqueous conditions by calculating the solvation free energies of small molecules in four common organic solvents. Results are compared with experimental data and equivalent simulations performed with the GAFF pairwise-additive force field. Although AMOEBA results give mean errors close to “chemical accuracy,” GAFF performs surprisingly well, with statistically significantly more accurate results than AMOEBA in some solvents. However, for both models, free energies calculated in chloroform show worst agreement to experiment and individual solutes are consistently poor performers, suggesting non-potential-specific errors also contribute to inaccuracy. Scope for the improvement of both potentials remains limited by the lack of high quality experimental data across multiple solvents, particularly those of high dielectric constant. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc

Exploring social tariffs for energy

A social tariff that reduces the cost of fuel for low-income households could, in principle, more than halve the fuel poverty rate. This achieves much more than the existing cost-of-living payments. It would cost more than the existing cost-of-living mitigations being paid to social security recipients, but it would be much more cost-effective. The big question that remains to be answered is how to operationalise it? How can the energy companies and the government know which households have low incomes