Development of user-friendly, high throughput screening for ligands and inhibitors of carbohydrate modifying enzymes

This paper describes the impact of cloud computing and the use of GPUs on the performance of Autodock and Gromacs respectively. Cloud computing was applicable to reducing the ‘‘tail’’ seen in running Autodock on desktop grids and the GPU version of Gromacs showed significant improvement over the CPU version. A large (200,000 compounds) library of small molecules, seven sialic acid analogues of the putative substrate and 8000 sugar molecules were converted into pdbqt format and used to interrogate the Trichomonas vaginalis neuraminidase using Autodock Vina. Good binding energy was noted for some of the small molecules (~-9 kcal/mol), but the sugars bound with affinity of less than -7.6 kcal/mol. The screening of the sugar library resulted in a ‘‘top hit’’ with a-2,3-sialyllacto-N-fucopentaose III, a derivative of the sialyl Lewisx structure and a known substrate of the enzyme. Indeed in the top 100 hits 8 were related to this structure. A comparison of Autodock Vina and Autodock 4.2 was made for the high affinity small molecules and in some cases the results were superimposable whereas in others, the match was less good. The validation of this work will require extensive ‘‘wet lab’’ work to determine the utility of the workflow in the prediction of potential enzyme inhibitors.

The Online dating romance scam: The psychological impact on victims – both financial and non-financial

This paper examined the psychological impact of the online dating romance scam. Unlike other mass-marketing fraud victims, these victims experienced a ‘double hit’ of the scam: a financial loss and the loss of a relationship. For most, the loss of the relationship was more upsetting than their financial losses (many described the loss of the relationship as a ‘death’). Some described their experience as traumatic and all were affected negatively by the crime. Most victims had not found ways to cope given the lack of understanding from family and friends. Denial (e.g., not accepting the scam was real or not being able to separate the fake identity with the criminal) was identified as an ineffective means of coping, leaving the victim vulnerable to a second wave of the scam. Suggestions are made as to how to change policy with regards to law enforcement deal with this crime.

Interactions between physical activity and the environment to improve adolescent psychological wellbeing: a randomised controlled trial

Natural environments promote physical activity (PA) and are psychologically restorative. In adults, performing PA in nature provides additive benefits for self-esteem (SE). Studies in adolescents indicate no such effect. However, they have not examined the effect of interaction with natural environments. The aim of this study was to analyse the effects of exercising in natural and built environments on adolescent PA and SE. Sixty adolescents participated in a natural and built orienteering course in a randomised order. PA was assessed throughout whilst SE was assessed pre- and post-intervention. There was a significant effect for PA due to environment (P < 0.001) and sex (P < 0.01). Almost half the time in the natural environment was spent in moderate to vigorous PA, compared to a quarter in the built. The PA significantly improved SE (P < 0.05); however there was no environmental effect (P > 0.05). Natural environments should be used as a tool for engaging adolescents in PA.