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Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

Niche and neutral processes drive community assembly and metacommunity dynamics, but their relative importance might vary with the spatial scale. The contribution of niche processes is generally expected to increase with increasing spatial extent at a higher rate than that of neutral processes. However, the extent to what community composition is limited by dispersal (usually considered a neutral process) over increasing spatial scales might depend on the dispersal capacity of composing species. To investigate the mechanisms underlying the distribution and diversity of species known to have great powers of dispersal (hundreds of kilometres), we analysed the relative importance of niche processes and dispersal limitation in determining beta-diversity patterns of aquatic plants and cladocerans over regional (up to 300 km) and continental (up to 3300 km) scales. Both taxonomic groups were surveyed in five different European regions and presented extremely high levels of beta-diversity, both within and among regions. High beta-diversity was primarily explained by species replacement (turnover) rather than differences in species richness (i.e. nestedness). Abiotic and biotic variables were the main drivers of community composition. Within some regions, small-scale connectivity and the spatial configuration of sampled communities explained a significant, though smaller, fraction of compositional variation, particularly for aquatic plants. At continental scale (among regions), a significant fraction of compositional variation was explained by a combination of spatial effects (exclusive contribution of regions) and regionally-structured environmental variables. Our results suggest that, although dispersal limitation might affect species composition in some regions, aquatic plant and cladoceran communities are not generally limited by dispersal at the regional scale (up to 300 km). Species sorting mediated by environmental variation might explain the high species turnover of

Niche and neutral processes drive community assembly and metacommunity dynamics, but their relative importance might vary with the spatial scale. The contribution of niche processes is generally expected to increase with increasing spatial extent at a higher rate than that of neutral processes. However, the extent to what community composition is limited by dispersal (usually considered a neutral process) over increasing spatial scales might depend on the dispersal capacity of composing species. To investigate the mechanisms underlying the distribution and diversity of species known to have great powers of dispersal (hundreds of kilometres), we analysed the relative importance of niche processes and dispersal limitation in determining beta-diversity patterns of aquatic plants and cladocerans over regional (up to 300 km) and continental (up to 3300 km) scales. Both taxonomic groups were surveyed in five different European regions and presented extremely high levels of beta-diversity, both within and among regions. High beta-diversity was primarily explained by species replacement (turnover) rather than differences in species richness (i.e. nestedness). Abiotic and biotic variables were the main drivers of community composition. Within some regions, small-scale connectivity and the spatial configuration of sampled communities explained a significant, though smaller, fraction of compositional variation, particularly for aquatic plants. At continental scale (among regions), a significant fraction of compositional variation was explained by a combination of spatial effects (exclusive contribution of regions) and regionally-structured environmental variables. Our results suggest that, although dispersal limitation might affect species composition in some regions, aquatic plant and cladoceran communities are not generally limited by dispersal at the regional scale (up to 300 km). Species sorting mediated by environmental variation might explain the high species turnover of

Objective Obsessive-compulsive disorder (OCD) and Tourette syndrome (TS) are heritable neurodevelopmental disorders with a partially shared genetic etiology. This study represents the first genome-wide investigation of large (>500 kb), rare (<1%) copy number variants (CNVs) in OCD and the largest genome-wide CNV analysis in TS to date. Method The primary analyses used a cross-disorder design for 2,699 case patients (1,613 ascertained for OCD, 1,086 ascertained for TS) and 1,789 controls. Parental data facilitated a de novo analysis in 348 OCD trios. Results Although no global CNV burden was detected in the cross-disorder analysis or in secondary, disease-specific analyses, there was a 3.3-fold increased burden of large deletions previously associated with other neurodevelopmental disorders (p =.09). Half of these neurodevelopmental deletions were located in a single locus, 16p13.11 (5 case patient deletions: 0 control deletions, p =.08 in the current study, p =.025 compared to published controls). Three 16p13.11 deletions were confirmed de novo, providing further support for the etiological significance of this region. The overall OCD de novo rate was 1.4%, which is intermediate between published rates in controls (0.7%) and in individuals with autism or schizophrenia (2-4%). Conclusion Several converging lines of evidence implicate 16p13.11 deletions in OCD, with weaker evidence for a role in TS. The trend toward increased overall neurodevelopmental CNV burden in TS and OCD suggests that deletions previously associated with other neurodevelopmental disorders may also contribute to these phenotypes.

1. The relative role of environmental and regional processes in determining patterns of biodiversity may vary across spatial scales. In inland aquatic communities, macrophytes and zooplankton have the potential to disperse over large spatial scales (hundreds of kilometres), but the role of environmental and regional processes in determining species richness (SR) at different spatial scales is poorly understood. 2. To assess the relative importance of environmental and regional processes acting on both regional (within-region) and continental (among-region) scales, we surveyed 139 waterbodies in five geographic regions (Spain, Italy, the Netherlands, Scotland and Norway) and in each region measured environmental variables, descriptors of connectivity and SR of two aquatic taxa, namely aquatic plants and cladocerans. 3. Analyses using boosted regression trees and generalised linear models, integrated with multiple imputation of missing data, indicated that both environmental and regional processes were related to local SR. 4. Total phosphorus was the main environmental correlate of SR, showing a unimodal relationship with both taxonomic groups. Conductivity and lake depth were also related to cladoceran SR, and Secchi depth was related to aquatic plant richness. 5. The SR of aquatic plants and cladocerans were significantly correlated, but this relationship was mainly indirect (i.e. determined by the effect of common environmental variables). 6. The limited role of connectivity and space (lack of spatial autocorrelation in model residuals) relative to environment suggests that dispersal limitation is not as important as the environment in explaining richness patterns for both groups within regions. However, region identity strongly influenced SR, which suggests an important effect of biogeographic factors (e.g. the level of endemicity; the number of unique species in each region) and/or dispersal limitation at the continental scale. 7. We conclude that environmental f

1. The relative role of environmental and regional processes in determining patterns of biodiversity may vary across spatial scales. In inland aquatic communities, macrophytes and zooplankton have the potential to disperse over large spatial scales (hundreds of kilometres), but the role of environmental and regional processes in determining species richness (SR) at different spatial scales is poorly understood. 2. To assess the relative importance of environmental and regional processes acting on both regional (within-region) and continental (among-region) scales, we surveyed 139 waterbodies in five geographic regions (Spain, Italy, the Netherlands, Scotland and Norway) and in each region measured environmental variables, descriptors of connectivity and SR of two aquatic taxa, namely aquatic plants and cladocerans. 3. Analyses using boosted regression trees and generalised linear models, integrated with multiple imputation of missing data, indicated that both environmental and regional processes were related to local SR. 4. Total phosphorus was the main environmental correlate of SR, showing a unimodal relationship with both taxonomic groups. Conductivity and lake depth were also related to cladoceran SR, and Secchi depth was related to aquatic plant richness. 5. The SR of aquatic plants and cladocerans were significantly correlated, but this relationship was mainly indirect (i.e. determined by the effect of common environmental variables). 6. The limited role of connectivity and space (lack of spatial autocorrelation in model residuals) relative to environment suggests that dispersal limitation is not as important as the environment in explaining richness patterns for both groups within regions. However, region identity strongly influenced SR, which suggests an important effect of biogeographic factors (e.g. the level of endemicity; the number of unique species in each region) and/or dispersal limitation at the continental scale. 7. We conclude that environmental f

The direct estimation of heritability from genome-wide common variant data as implemented in the program Genome-wide Complex Trait Analysis (GCTA) has provided a means to quantify heritability attributable to all interrogated variants. We have quantified the variance in liability to disease explained b

The molecular detection of predation is a fast growing field, allowing highly specific and sensitive detection of prey DNA within the gut contents or faeces of a predator. Like all molecular methods, this technique is prone to potential sources of error that can result in both false positive and false negative results. Here, we test the hypothesis that the use of suction samplers to collect predators from the field for later molecular analysis of predation will lead to high numbers of false positive results. We show that, contrary to previous published work, the use of suction samplers resulted in previously starved predators testing positive for aphid and collembolan DNA, either as a results of ectopic contamination or active predation in the collecting cup/bag. The contradictory evidence for false positive results, across different sampling protocols, sampling devices and different predator-prey systems, highlights the need for experimentation prior to mass field collections of predators to find techniques that minimise the risk of false positives.

Background: Animal studies show that diets containing resistant starch (RS) at levels not achievable in the human diet result in lower body weight and/or adiposity in rodents. We aimed to determine whether RS dose-dependently reduces adiposity in obesity-prone (OP) and obesity-resistant (OR) rats. Methods. Male Sprague-Dawley rats (n=120) were fed a moderate-fat, high-energy diet for 4 wk. Rats that gained the most weight (40%) were classified as obesity-prone (OP) and obesity-resistant (OR) rats were the 40% that gained the least weight. OP and OR rats were randomly allocated to one of six groups (n=8 for each phenotype). One group was killed for baseline measurements, the other five groups were allocated to AIN-93 based diets that contained 0, 4, 8, 12 and 16% RS (as high amylose maize starch) for 4 wk. These diets were matched for total carbohydrate content. At 0, 4 and 7 wk from the start of the study insulin sensitivity was calculated by homeostasis model assessment of insulin resistance (HOMA-IR) and adiposity was determined by dual-energy X-ray absorptiometry (DXA). At 8 wk, rats were euthanized and fat pad weights, intestinal digesta short chain fatty acid (SCFA) pools and plasma gut hormone levels were determined. Results: Obesity prone rats gained less weight with 4, 12 and 16% RS compared to 0% RS, but the effect in OR animals was significant only at 16% RS. Irrespective of phenotype, diets containing ≥8% RS reduced adiposity compared to 0% RS. Energy intake decreased by 9.8 kJ/d for every 4% increase in RS. All diets containing RS increased total SCFA pools in the caecum and lowered plasma GIP concentrations compared to the 0% RS, whereas plasma GLP-1 and PYY were increased when the diet contained at least 8% RS. Insulin sensitivity was not affected by RS. Conclusion: RS in amounts that could be potentially consumed by humans were effective in reducing adiposity and weight gain in OP and OR rats, due in part to a reduction in energy intake, and changes i

Geographic variation can lead to the evolution of different local varieties within a given species, therefore influencing its distribution and genetic structure. We investigated the contribution of plasticity and local adaptation to the performance of a common aquatic plant (Potamogeton pectinatus) in contrasting climates, using reciprocal transplants at three experimental sites across a latitudinal cline in Europe. Plants from 54 genets, originally collected from 14 populations situated within four climatic regions (sub- arctic, cold temperate, mild temperate, and mediterranean) were grown in three different localities within three of these regions (cold temperate, Nor way; mild temperate, The Netherlands; mediterranean, Spain). Tuber production was highest for the mild-temperate genets, irrespective of locality where the genets were grown. Selection coefficients indicated that populations at the European center of the species distribution perform better than all other populations, at all sites. However, marginal populations showed changes in life-histor y traits, such as compressed life cycles in the north and true perenniality in the south, that may allow them to perform better locally, at the limits of their distribution range. Our results thus suggest that local adaptation may overlap spatially with center–peripher y gra- dients in performance caused by genetic factors (such as genetic drift and inbreeding in range-marginal populations).