Towards Automated Benchmarking of Atomistic Forcefields: Neat Liquid Densities and Static Dielectric Constants from the ThermoML Data Archive

Atomistic molecular simulations are a powerful way to make quantitative predictions, but the accuracy of these predictions depends entirely on the quality of the forcefield employed. While experimental measurements of fundamental physical properties offer a straightforward approach for evaluating forcefield quality, the bulk of this information has been tied up in formats that are not machine-readable. Compiling benchmark datasets of physical properties from non-machine-readable sources require substantial human effort and is prone to accumulation of human errors, hindering the development of reproducible benchmarks of forcefield accuracy. Here, we examine the feasibility of benchmarking atomistic forcefields against the NIST ThermoML data archive of physicochemical measurements, which aggregates thousands of experimental measurements in a portable, machine-readable, self-annotating format. As a proof of concept, we present a detailed benchmark of the generalized Amber small molecule forcefield (GAFF) using the AM1-BCC charge model against measurements (specifically bulk liquid densities and static dielectric constants at ambient pressure) automatically extracted from the archive, and discuss the extent of available data. The results of this benchmark highlight a general problem with fixed-charge forcefields in the representation low dielectric environments such as those seen in binding cavities or biological membranes

Integrated knowledge translation strategies that enhance the lives of persons with dementia and their family caregivers

Purpose: To understand the lived experience of persons with dementia and their family caregivers who receive home care in northern Alberta, Canada, and to reveal how integrated knowledge translation (iKT) strategies influence the uptake of best available dementia care evidence over time. Sample: Three persons living with dementia and thirteen family caregivers were interviewed at the beginning of the study, nine months after implementation of the knowledge broker (KB), and six months after termination of the KB role (total interviews = 41). Method: The PARiHS framework guided our longitudinal case study that included two rural home care centres. A qualitative interpretive descriptive approach was used. A KB was hired for 12 months to facilitate the development of different iKT strategies with staff. Site A developed two strategies: 1) a planning meeting to discuss local needs and suggestions for improving access to dementia care information and community supports; and 2) the development of an information package. Site B focused on working through modules of the U-First program that entailed dementia education and training for the home care providers (HCPs). They then used the U-First wheels with clients during their home visits. Findings: Persons living with dementia spoke of both positive and negative aspects of their dementia journey and how they attempted to manage their lives. Family caregivers struggled to find the best approaches and supports to use to enable their family member with dementia to remain at home for as long as possible. iKT strategies such as a KB, the information resource package developed by the HCPs, use of the U-First modules and wheels, and a support group were examples of effective iKT. Conclusion: iKT strategies and projects increased access to dementia care information and supports. These assisted caregivers to better care for their family member for longer periods at home. Keywords: Persons living with dementia, family caregivers, integrated knowledge translation strategies, rural, and home car

Bounding biomass in the Fisher equation

The FKPP equation with a variable growth rate and advection by an incompressible velocity field is considered as a model for plankton dispersed by ocean currents. If the average growth rate is negative then the model has a survival-extinction transition; the location of this transition in the parameter space is constrained using variational arguments and delimited by simulations. The statistical steady state reached when the system is in the survival region of parameter space is characterized by integral constraints and upper and lower bounds on the biomass and productivity that follow from variational arguments and direct inequalities. In the limit of zero-decorrelation time the velocity field is shown to act as Fickian diffusion with an eddy diffusivity much larger than the molecular diffusivity and this allows a one-dimensional model to predict the biomass, productivity and extinction transitions. All results are illustrated with a simple growth and stirring model.Comment: 32 Pages, 13 Figure

Personal pack display and active smoking at outdoor café strips: assessing the impact of plain packaging 1 year postimplementation

Aims: We observed tobacco pack display and smoking at outdoor venues over three summers to assess changes in their prevalence following Australia's introduction of plain tobacco packaging with larger pictorial health warnings. Methods: Between January and April 2012 (preplain packaging (PP)), 2013 (early post-PP) and 2014 (1 year post-PP), we counted patrons, smokers and tobacco packs at cafés, restaurants and bars with outdoor seating. Pack type (branded, plain or unknown) and orientation were noted. Rates of active smoking, pack display and pack orientation were analysed using multilevel Poisson regression. Results: Prevalence of pack display among patrons declined from pre-PP (1 pack per 8.7 patrons) to early post-PP (1 pack per 10.4), and remained low 1 year post-PP (1 pack per 10.3). This appeared to be driven by a sustained decline in active smoking post-PP (pre-PP: 8.4% of patrons were smoking; early post-PP: 6.4%; 1 year post-PP: 6.8%). Notably, active smoking declined more in venues with children present than in those without. While early post-PP, plain packs were less often displayed face-up (74.0%) and more often concealed (8.9%) than branded packs pre-PP (face-up: 85.2%; concealed: 4.0%), this was not sustained 1 year post-PP (face-up: 85.7%; concealed: 4.4%). Also, external case use increased from pre-PP (1.2%) to early post-PP (3.5%), but returned to pre-PP levels 1 year post-PP (1.9%). Conclusions: This study demonstrated a sustained reduction in visibility of tobacco products and smoking in public, particularly in the presence of children, from pre-PP to 1 year post-PP. This effect is likely to reduce smoking-related social norms, thereby weakening an important influence on smoking uptake and better supporting quit attempts.Meghan Zacher, Megan Bayly, Emily Brennan, Joanne Dono, Caroline Miller, Sarah Durkin, Michelle Scollo, Melanie Wakefiel

Actually existing Silk Roads

This article explores the relevance of the concept of Silk Road for understandings patterns of trade and exchange between China, Eurasia and the Middle East. It is based on ethnographic fieldwork in the city of Yiwu, in China’s Zhejiang Province. Yiwu is a node in the global distribution of Chinese ‘small commodities’ and home to merchants and traders from across Asia and beyond. The article explores the role played by traders from Afghanistan in connecting the city of Yiwu to markets and trading posts in the world beyond. It seeks to bring attention to the diverse types of networks involved in such forms of trade, as well as their emergence and development over the past thirty years

Uncoupling of Genomic and Epigenetic Signals in the Maintenance and Inheritance of Heterochromatin Domains in Fission Yeast

Many essential aspects of genome function, including gene expression and chromosome segregation, are mediated throughout development and differentiation by changes in the chromatin state. Along with genomic signals encoded in the DNA, epigenetic processes regulate heritable gene expression patterns. Genomic signals such as enhancers, silencers, and repetitive DNA, while required for the establishment of alternative chromatin states, have an unclear role in epigenetic processes that underlie the persistence of chromatin states throughout development. Here, we demonstrate in fission yeast that the maintenance and inheritance of ectopic heterochromatin domains are independent of the genomic sequences necessary for their de novo establishment. We find that both structural heterochromatin and gene silencing can be stably maintained over an ∼10-kb domain for up to hundreds of cell divisions in the absence of genomic sequences required for heterochromatin establishment, demonstrating the long-term persistence and stability of this chromatin state. The de novo heterochromatin, despite the absence of nucleation sequences, is also stably inherited through meiosis. Together, these studies provide evidence for chromatin-dependent, epigenetic control of gene silencing that is heritable, stable, and self-sustaining, even in the absence of the originating genomic signals

Analysis of Minor Component Segregation in Ternary Powder Mixtures

In many powder handling operations, inhomogeneity in powder mixtures caused by segregation could have significant adverse impact on the quality as well as economics of the production. Segregation of a minor component of a highly active substance could have serious deleterious effects, an example is the segregation of enzyme granules in detergent powders. In this study, the effects of particle properties and bulk cohesion on the segregation tendency of minor component are analysed. The minor component is made sticky while not adversely affecting the flowability of samples. The segregation extent is evaluated using image processing of the photographic records taken from the front face of the heap after the pouring process. The optimum average sieve cut size of components for which segregation could be reduced is reported. It is also shown that the extent of segregation is significantly reduced by applying a thin layer of liquid to the surfaces of minor component, promoting an ordered mixture

MI5 and the Cold War in South-East Asia: Examining the Performance of Security Intelligence Far East (SIFE), 1946-1963

From 1946–1963, MI5 operated a South-East Asian regional headquarters in Singapore: Security Intelligence Far East (SIFE). This article responds to growing interest in theatre-level intelligence organisation and the importance of intelligence to Britain’s Cold War and decolonisation by examining the performance of SIFE. On the organisational level, SIFE was strongest when it remained wedded to its charter functions and closely adhered to the priorities of its principal consumer: the Commissioner-General for South-East Asia. Its assessments were influential in shaping decision-makers’ understandings of key regional developments, although this did not always translate into public policy. Lastly, SIFE enjoyed success in developing lasting liaison relationships to cement British influence, but failed to utilise these to improve its intake of raw intelligence