pKa predictions for proteins,RNAs, and DNAs with the Gaussian dielectric function using DelPhi pKa

We developed a Poisson‐Boltzmann based approach to calculate the values of protein ionizable residues (Glu, Asp, His, Lys and Arg), nucleotides of RNA and single stranded DNA. Two novel features were utilized: the dielectric properties of the macromolecules and water phase were modeled via the smooth Gaussian‐based dielectric function in DelPhi and the corresponding electrostatic energies were calculated without defining the molecular surface. We tested the algorithm by calculating values for more than 300 residues from 32 proteins from the PPD dataset and achieved an overall RMSD of 0.77. Particularly, the RMSD of 0.55 was achieved for surface residues, while the RMSD of 1.1 for buried residues. The approach was also found capable of capturing the large shifts of various single point mutations in staphylococcal nuclease (SNase) from ‐cooperative dataset, resulting in an overall RMSD of 1.6 for this set of pKa's. Investigations showed that predictions for most of buried mutant residues of SNase could be improved by using higher dielectric constant values. Furthermore, an option to generate different hydrogen positions also improves predictions for buried carboxyl residues. Finally, the calculations on two RNAs demonstrated the capability of this approach for other types of biomolecules. Proteins 2015; 83:2186–2197. © 2015 Wiley Periodicals, Inc.     

Meta-analysis in applied ecology

This overview examines research synthesis in applied ecology and conservation. Vote counting and pooling unweighted averages are widespread despite the superiority of syntheses based on weighted combination of effects. Such analyses allow exploration of methodological uncertainty in addition to consistency of effects across species, space and time, but exploring heterogeneity remains controversial. Meta-analyses are required to generalize in ecology, and to inform evidence-based decision-making, but the more sophisticated statistical techniques and registers of research used in other disciplines must be employed in ecology to fully realize their benefits.     

Extreme value analysis in biometrics

We review some approaches of extreme value analysis in the context of biometrical applications. The classical extreme value analysis is based on iid random variables. Two different general methods are applied, which will be discussed together with biometrical examples. Different estimation, testing, goodness‐of‐fit procedures for applications are discussed. Furthermore, some non‐classical situations are considered where the data are possibly dependent, where a non‐stationary behavior is observed in the data or where the observations are not univariate. A few open problems are also stated.     

Economic analysis of royalactin production under uncertainty: Evaluating the effect of parameter optimization

Royalactin is a protein with several different potential uses in humans. Research, in insects and in mammalian cells, has shown that it can accelerate cell division and prevent apoptosis. The method of action is through the use of the epidermal growth factor receptor, which is present in humans. Potential use in humans could be to lower cholesterolemic levels in blood, and to elicit similar effects to those seen in bees, e.g., increased lifespan. Mass production of Royalactin has not been accomplished, though a recent article presented a Pichia pastoris fermentation and recovery by aqueous two‐phase systems at laboratory scale as a possible basis for production. Economic modelling is a useful tool with which compare possible outcomes for the production of such a molecule and in particular, to locate areas where additional research is needed and optimization may be required. This study uses the BioSolve software to perform an economic analysis on the scale‐up of the putative process for Royalactin. The key parameters affecting the cost of production were located via a sensitivity analysis and then evaluated by Monte Carlo analysis. Results show that if titer is not optimized the strategy to maintain a low cost of goods is process oriented. After optimization of this parameter the strategy changes to a product‐oriented and the target output becomes the critical parameter determining the cost of goods. This study serves to provide a framework for the evaluation of strategies for future production of Royalactin, by analyzing the factors that influence its cost of manufacture. © 2015 American Institute of Chemical Engineers Biotechnol. Prog., 31:744–749, 2015     

The 10kTrees website: A new online resource for primate phylogeny

The comparative method plays a central role in efforts to uncover the adaptive basis for primate behaviors, morphological traits, and cognitive abilities. 1 - 4 The comparative method has been used, for example, to infer that living in a larger group selects for a larger neocortex, 5 , 6 that primate territoriality favors a longer day range relative to home range size, 7 and that sperm competition can account for the evolution of primate testes size. 8 , 9 Comparison is fundamental for reconstructing behavioral traits in the fossil record, for example, in studies of locomotion and diet. 10 - 13 Recent advances in comparative methods require phylogenetic information, 2 , 14 - 16 but our knowledge of phylogenetic information is imperfect. In the face of uncertainty about evolutionary relationships, which phylogeny should one use? Here we provide a new resource for comparative studies of primates that enables users to run comparative analyses on multiple primate phylogenies Importantly, the 10,000 trees that we provide are not random, but instead use recent systematic methods to create a plausible set of topologies that reflect our certainty about some nodes on the tree and uncertainty about other nodes, given the dataset. The trees also reflect uncertainty about branch lengths.     

Probabilistic Forecast and Uncertainty Assessment of Hydrologic Design Values Using Bayesian Theories

Researches on hydrologic extreme events have great significance in reducing and avoiding the severe losses and impacts caused by natural disasters. When forecasting hydrologic design values of the hydrologic extreme events of interest by the conventional hydrologic frequency analysis (HFA) model, the results cannot take uncertainties and risks into account. In this article, in order to overcome conventional HFA model's disadvantages and to improve hydrologic design values’ forecast results, an improved HFA model named AM-MCMC-HFA is proposed by employing the AM-MCMC algorithm (adaptive Metropolis-Markov chain Monte Carlo) to HFA process. Differing with conventional HFA model, which is seeking single optimal forecast result, the AM-MCMC-HFA model can not only get the optimal but also the probabilistic forecast results of hydrologic design values. By applying to two obviously different hydrologic series, the performances of the model proposed have been verified. Analysis results show that four factors have great influence on hydrologic design values’ reliability, and also indicate that AM-MCMC-HFA has the ability of assessing the uncertainties of parameters and hydrologic design values. Therefore, by using the AM-MCMC-HFA model, hydrologic designs tasks can be operated more reasonably, and more rational decisions can be made by governmental decision-makers and public in practice.     

Prioritizing Biosecurity Risks Using a Participatory Decision-Making Tool

A decision framework called Deliberative Multi-Criteria Evaluation (DMCE) was developed and deployed to prioritize biosecurity risks using a variety of subjective and objective information. To aid stakeholders in the prioritization of Emergency Plant Pest (EPP) species risk, we presented them with outputs from a Stella-based bio-economic pest risk model, and probable ecological and socioeconomic impacts. The stakeholder participants weighted the consequence criteria they deemed to have the highest expected impact. The methodology featured an uncertain set of parameters, multiple iterations of criteria weighting along with real-time sensitivity analysis. Of the five criteria, economic cost was weighted the highest at 26% while landscape amenity was weighted the lowest at the 10–12% range. The increased understanding and support gained by stakeholders through the DMCE process provided a greater likelihood of the sanctioning of the policies concerned and progress toward desired outcomes.     

Genetic analysis of return over feed in Canadian Holsteins

The objective of this study was to investigate genetic merit of return over feed (ROF), which is a herd profit index defined by CanWest Dairy Herd Improvement as a difference between milk income and feed cost. A multiple-trait (MT) model and random regression model (RRM) were used. The traits analyzed in MT were rearing cost and ROF of the first three lactations. In RRM, a cumulative ROF was fitted as function of age and rearing cost was treated as a correlated trait. Variance components were estimated within a Bayesian framework by Gibbs sampling using a subsample of data. Breeding values were then estimated for 3 041 078 animals using records of 1 951 893 cows. Estimates of heritability for rearing cost from MT and RRM were 0.23 and 0.22, respectively. ROF per lactation and cumulative ROF were negatively correlated with rearing cost. Estimates of heritability of ROF through the first, second and third lactation from MT were 0.27, 0.10 and 0.08, respectively. Estimates of heritability of ROF from RRM increased with age and ranged from 0.08 through 0.31. Estimated breeding values (EBVs) for ROF from MT and RRM were moderately correlated with official EBV for production traits and the Canadian selection index (Lifetime Profit Index). Herd life EBV had -0.07 and 0.19 correlations with EBVs for ROF from MT and RRM, respectively. From both MT and RRM, small favorable correlations were reported between EBVs for ROF and for bone quality and angularity, whereas low unfavorable correlations were reported with EBV for udder depth, front end and chest width. Majority of correlations between EBVs for ROF and for reproduction traits were near 0, with the exception of EBV for gestation length, calf size and calving ease, where small favorable correlations were reported. The ROF is a good indicator of cow profitability despite the fact that it is a simplified profit index that does not account for animal-specific health and reproductive cost. However, because ROF does not account for differences in heritabilities between components of profit, ROF is not recommended to be used for direct selection for profit.     

Evidence for size and sex-specific dispersal in a cooperatively breeding cichlid fish

African Great Lake cichlid populations are divided into thousands of genetic subpopulations. The low gene flow between these subpopulations is thought to result from high degrees of natal philopatry, heavy predation pressure, and a patchy distribution of preferred habitats. While predation pressure and habitat distribution are fairly straightforward to assess, data on dispersal distances and rates are scarce. In fishes, direct observations of dispersal events are unlikely, but dispersal can be studied using molecular markers. Using seven microsatellite loci, we examined dispersal in the cooperatively breeding cichlid fish, Neolamprologus pulcher. As this species is found in well-defined groups clustered into subpopulations, we could assess dispersal on a narrow (within subpopulation) and broad (between subpopulation) scale. While fish were generally more related to others in their own subpopulation than they were to fish from other subpopulations, large males diverged from this pattern. Large males were more related to other large males from different subpopulations than they were to large males from their own subpopulation, suggesting more frequent dispersal by large males. Across subpopulations, relatedness between large males was higher than the relatedness among large females; this pattern was not detected in small males and small females. Within a subpopulation, individuals appeared to be preferentially moving away from relatives, and movement was unrestricted by the physical distance between groups. Our results highlight the importance of examining multiple spatial scales when studying individual dispersal biases.     

The risk of establishment of aquatic invasive species: joining invasibility and propagule pressure

Invasive species are increasingly becoming a policy priority. This has spurred researchers and managers to try to estimate the risk of invasion. Conceptually, invasions are dependent both on the receiving environment (invasibility) and on the ability to reach these new areas (propagule pressure). However, analyses of risk typically examine only one or the other. Here, we develop and apply a joint model of invasion risk that simultaneously incorporates invasibility and propagule pressure. We present arguments that the behaviour of these two elements of risk differs substantially--propagule pressure is a function of time, whereas invasibility is not--and therefore have different management implications. Further, we use the well-studied zebra mussel (Dreissena polymorpha) to contrast predictions made using the joint model to those made by separate invasibility and propagule pressure models. We show that predictions of invasion progress as well as of the long-term invasion pattern are strongly affected by using a joint model.