Use of the R-group descriptor for alignment-free QSAR

An R-group descriptor characterises the distribution of some atom-based property, such as elemental type or partial atomic charge, at increasing numbers of bonds distant from the point of substitution on a parent ring system. Application of Partial Least Squares (PLS) to datasets for which bioactivity data and R-group descriptor information are available is shown to provide an effective way of generating QSAR models with a high level of predictive ability. The resulting models are competitive with the models produced by established QSAR approaches, are readily interpretable in structural terms, and are shown to be of value in the optimisation of a lead series

Occurrence of an Ocean Sunfish (Mola mola) Larva in the Florida Current

During a yearlong ichthyoplankton survey conducted in the Florida Current, a single ocean sunfish, Mola mola, was found from the 284 samples and 1,454 identified specimens. This sunfish larva is one of only 17 on record from the Gulf of Mexico and northwest Atlantic

Climate Change, One Health and Mercury

Climate change is occurring on both regional and global scales. The use and global distribution of toxic metals is increasing and affecting environmental, animal and human health as a result of air, water and food contamination. Mercury (Hg) in major forms Hg°, Hg2+ and methyl mercury (CH3Hg+) are increasingly available around the globe. Both metal and organic contaminants are impacting the health of all species on the planet. Mercury is an example of a metal that can cause or aggravate a disease state, for example, diabetes. Habitat stewardship is needed to maintain a healthy system, and selecting a keystone species as a bio indicator to monitor changes in contaminant levels over time and space is essential. Mercury can be used to monitor the flow of toxics through the food system. The structural organization of food webs and their sensitivity to disturbances are relevant to predicting the fate of Hg bioavailability related to climate change. Hg needs to be monitored across many ecosystems because it impacts not only human health but also the health of the plants and animals. Monitoring studies are needed to identify changes related to climate change. Increased precipitation and sea level rise will result in greater mercury mobility into the coastal and terrestrial food webs

The impact of air–sea interactions on the representation of tropical precipitation extremes

The impacts of air–sea interactions on the representation of tropical precipitation extremes are investigated using an atmosphere–ocean-mixed-layer coupled model. The coupled model is compared to two atmosphere-only simulations driven by the coupled model sea-surface temperatures (SSTs): one with 31-day running means (31d), the other with a repeating mean annual cycle. This allows separation of the effects of inter-annual SST variability from those of coupled feedbacks on shorter timescales. Crucially, all simulations have a consistent mean state with very small SST biases against present-day climatology. 31d overestimates the frequency, intensity and persistence of extreme tropical precipitation relative to the coupled model, likely due to excessive SST-forced precipitation variability. This implies that atmosphere-only attribution and time-slice experiments may overestimate the strength and duration of precipitation extremes. In the coupled model, air–sea feedbacks damp extreme precipitation, through negative local thermodynamic feedbacks between convection, surface fluxes and SST

Biogeochemical Analysis of Ancient Pacific Cod Bone Suggests Hg Bioaccumulation was Linked to Paleo Sea Level Rise and Climate Change

Deglaciation at the end of the Pleistocene initiated major changes in ocean circulation and distribution. Within a brief geological time, large areas of land were inundated by sea-level rise and today global sea level is 120 m above its minimum stand during the last glacial maximum. This was the era of modern sea shelf formation; climate change caused coastal plain flooding and created broad continental shelves with innumerable consequences to marine and terrestrial ecosystems and human populations. In Alaska, the Bering Sea nearly doubled in size and stretches of coastline to the south were flooded, with regional variability in the timing and extent of submergence. Here we suggest how past climate change and coastal flooding are linked to mercury bioaccumulation that could have had profound impacts on past human populations and that, under conditions of continued climate warming, may have future impacts. Biogeochemical analysis of total mercury (tHg) and δ13C/δ15N ratios in the bone collagen of archeologically recovered Pacific Cod (Gadus macrocephalus) bone shows high levels of tHg during early/mid-Holocene. This pattern cannot be linked to anthropogenic activity or to food web trophic changes, but may result from natural phenomena such as increases in productivity, carbon supply and coastal flooding driven by glacial melting and sea-level rise. The coastal flooding could have led to increased methylation of Hg in newly submerged terrestrial land and vegetation. Methylmercury is bioaccumulated through aquatic food webs with attendant consequences for the health of fish and their consumers, including people. This is the first study of tHg levels in a marine species from the Gulf of Alaska to provide a time series spanning nearly the entire Holocene and we propose that past coastal flooding resulting from climate change had the potential to input significant quantities of Hg into marine food webs and subsequently to human consumers

Climate change alters impacts of extreme climate events on a tropical perennial tree crop

Anthropogenic climate change causes more frequent and intense fluctuations in the El Niño Southern Oscillation (ENSO). Understanding the effects of ENSO on agricultural systems is crucial for predicting and ameliorating impacts on lives and livelihoods, particularly in perennial tree crops, which may show both instantaneous and delayed responses. Using cocoa production in Ghana as a model system, we analyse the impact of ENSO on annual production and climate over the last 70 years. We report that in recent decades, El Niño years experience reductions in cocoa production followed by several years of increased production, and that this pattern has significantly shifted compared with prior to the 1980s. ENSO phase appears to affect the climate in Ghana, and over the same time period, we see corresponding significant shifts in the climatic conditions resulting from ENSO extremes, with increasing temperature and water stress. We attribute these changes to anthropogenic climate change, and our results illustrate the big data analyses necessary to improve understanding of perennial crop responses to climate change in general, and climate extremes in particular

Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data

Bioisosteres are functional groups or atoms that are structurally different but that can form similar intermolecular interactions. Potential bioisosteres were identified here from analysing the X-ray crystallographic structures for sets of different ligands complexed with a fixed protein. The protein was used to align the ligands with each other, and then pairs of ligands compared to identify substructural features with high volume overlap that occurred in approximately the same region of geometric space. The resulting pairs of substructural features can suggest potential bioisosteric replacements for use in lead-optimisation studies. Experiments with 12 sets of ligand-protein complexes from the Protein Data Bank demonstrate the effectiveness of the procedure

Using botanic gardens and arboreta to help identify urban trees for the future

Societal Impact StatementDiversification of urban forests is essential to enhance their resilience to future biotic threats as well as those posed by a changing climate. Arboreta and botanic gardens host a wide range of plant material that can be evaluated to inform tree selection policy. This study demonstrates that plant functional traits, such as the water potential at leaf turgor loss, can be highly instructive when developing evidence-based recommendations for urban environments. However, if botanic collections are to fulfil a critical role in understanding plant response to environment, they should not be managed solely as visitor attractions but must have scientific objectives at the forefront of management policy.SummaryArboreta and botanic gardens host a multitude of species that can be utilized in research focused on improving diversity within urban forests. Higher tree species diversity will enhance the resilience of urban forests to abiotic and biotic threats and help deliver strategies that foster sustainable communities. Consequently, this study aims to demonstrate the value of botanic collections as a resource for research into tree species selection for more resilient urban landscapes. As water stress is a major constraint for trees in urban environments, understanding the drought tolerance of species is essential for urban tree selection. This study evaluates a key functional trait relating to drought tolerance. Using vapor pressure osmometry, the water potential at leaf turgor loss was evaluated for 96 species using plant material from seven botanic collections in North America and Europe. Leaf turgor loss contrasted widely in the temperate deciduous trees evaluated and, in summer, ranged from -1.7 MPa to -3.9 MPa. Significant differences in drought tolerance were also apparent across genera and closely related cultivars. Osmotic adjustment was shown to be a major physiological factor driving leaf turgor loss. A meta-analysis also demonstrated that leaf turgor loss was closely related to a drought-tolerance scale based on observations of tree performance under drought. Arboreta and botanic collections can play a vital role in the evaluation of plant material for urban environments, provided they are curated with scientific objectives at the forefront of management policy and are not managed purely as visitor attractions

Atmospheric and oceanic conditions associated with early and late onset for Eastern Africa short rains

Timing of the rainy season is essential for a number of climate sensitive sectors over Eastern Africa. This is particularly true for the agricultural sector, where most activities depend on both the spatial and temporal distribution of rainfall throughout the season. Using a combination of observational and reanalysis datasets, the present study investigates the atmospheric and oceanic conditions associated with early and late onset for Eastern Africa short rains season (October–December). Our results indicate enhanced rainfall in October and November during years with early onset and rainfall deficit in years with late onset for the same months. Early onset years are found to be associated with warmer sea surface temperatures (SSTs) in the western Indian Ocean, and an enhanced moisture flux and anomalous low-level flow into Eastern Africa from as early as the first dekad of September. The late onset years are characterized by cooler SSTs in the western Indian Ocean, anomalous westerly moisture flux and zonal flow limiting moisture supply to the region. The variability in onset date is separated into the interannual and decadal components, and the links with SSTs and low-level circulation over the Indian Ocean basin are examined separately for both timescales. Significant correlations are found between the interannual variability of the onset and the Indian Ocean dipole mode index. On decadal timescales the onset is shown to be partly driven by the variability of the SSTs over the Indian Ocean. Understanding the influence of these potentially predictable SST and moisture patterns on onset variability has huge potential to improve forecasts of the East African short rains. Improved prediction of the variability of the rainy season onset has huge implications for improving key strategic decisions and preparedness action in many sectors, including agriculture