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We provide evidence that citrate anions bridge between mineral platelets in bone and hypothesize that their presence acts to maintain separate platelets with disordered regions between them rather than gradual transformations into larger, more ordered blocks of mineral. To assess this hypothesis, we take as a model for a citrate bridging between layers of calcium phosphate mineral a double salt octacalcium phosphate citrate (OCP-citrate). We use a combination of multinuclear solid-state NMR spectroscopy, powder X-ray diffraction, and first principles electronic structure calculations to propose a quantitative structure for this material, in which citrate anions reside in a hydrated layer, bridging between apatitic layers. To assess the relevance of such a structure in native bone mineral, we present for the first time, to our knowledge, ¹⁷O NMR data on bone and compare them with ¹⁷O NMR data for OCP-citrate and other calcium phosphate minerals relevant to bone. The proposed structural model that we deduce from this work for bone mineral is a layered structure with thin apatitic platelets sandwiched between OCP-citrate–like hydrated layers. Such a structure can explain a number of known structural features of bone mineral: the thin, plate-like morphology of mature bone mineral crystals, the presence of significant quantities of strongly bound water molecules, and the relatively high concentration of hydrogen phosphate as well as the maintenance of a disordered region between mineral platelets.

Although many countries have formally committed to Ecosystem-Based Fisheries Management (EBFM), actual progress toward these goals has been slow. This paper presents two independent case studies that have combined strategic advice from ecosystem modeling with the tactical advice of single-species assessment models to provide practical ecosystem-based management advice. With this approach, stock status, reference points, and initial target F are computed from a single-species model, then an ecosystem model rescales the target F according to ecosystem indicators without crossing pre-calculated single-species precautionary limits. Finally, the single-species model computes the quota advice from the rescaled target F, termed here Feco. Such a methodology incorporates both the detailed population reconstructions of the single-species model and the broader ecosystem perspective from ecosystem-based modeling, and fits into existing management schemes. The advocated method has arisen from independent work on EBFM in two international fisheries management systems: (1) Atlantic menhaden in the United States and (2) the multi species fisheries of the Irish Sea, in the Celtic Seas ecoregion. In the Atlantic menhaden example, the objective was to develop ecological reference points (ERPs) that account for the effect of menhaden harvest on predator populations and the tradeoffs associated with forage fish management. In the Irish Sea, the objective was to account for ecosystem variability when setting quotas for the individual target species. These two exercises were aimed at different management needs, but both arrived at a process of adjusting the target F used within the current single-species management. Although the approach has limitations, it represents a practical step toward EBFM, which can be adapted to a range of ecosystem objectives and applied within current management systems.

Marine resource managers and scientists often advocate spatial approaches to manage data-poor species. Existing spatial prediction and management techniques are either insufficiently robust, struggle with sparse input data, or make suboptimal use of multiple explanatory variables. Boosted Regression Trees feature excellent performance and are well suited to modelling the distribution of data-limited species, but are extremely complicated and time-consuming to learn and use, hindering access for a wide potential user base and therefore limiting uptake and usage. We have built a software suite in R which integrates pre-existing functions with new tailor-made functions to automate the processing and predictive mapping of species abundance data: by automating and greatly simplifying Boosted Regression Tree spatial modelling, the gbm.auto R package suite makes this powerful statistical modelling technique more accessible to potential users in the ecological and modelling communities. The package and its documentation allow the user to generate maps of predicted abundance, visualise the representativeness of those abundance maps and to plot the relative influence of explanatory variables and their relationship to the response variables. Databases of the processed model objects and a report explaining all the steps taken within the model are also generated. The package includes a previously unavailable Decision Support Tool which combines estimated escapement biomass (the percentage of an exploited population which must be retained each year to conserve it) with the predicted abundance maps to generate maps showing the location and size of habitat that should be protected to conserve the target stocks (candidate MPAs), based on stakeholder priorities, such as the minimisation of fishing effort displacement. By bridging the gap between advanced statistical methods for species distribution modelling and conservation science, management and policy, these tools can allow improved spatial abundance predictions, and therefore better management, decision-making, and conservation. Although this package was built to support spatial management of a data-limited marine elasmobranch fishery, it should be equally applicable to spatial abundance modelling, area protection, and stakeholder engagement in various scenarios.

Collagen fibrils are central to the molecular organization of the extracellular matrix (ECM) and to defining the cellular microenvironment. Glycation of collagen fibrils is known to impact on cell adhesion and migration in the context of cancer and in model studies, glycation of collagen molecules has been shown to affect the binding of other ECM components to collagen. Here we use TEM to show that ribose-5-phosphate (R5P) glycation of collagen fibrils – potentially important in the microenvironment of actively dividing cells, such as cancer cells – disrupts the longitudinal ordering of the molecules in collagen fibrils and, using KFM and FLiM, that R5P-glycated collagen fibrils have a more negative surface charge than unglycated fibrils. Altered molecular arrangement can be expected to impact on the accessibility of cell adhesion sites and altered fibril surface charge on the integrity of the extracellular matrix structure surrounding glycated collagen fibrils. Both effects are highly relevant for cell adhesion and migration within the tumour microenvironment.

Integrated Ecosystem Assessments (IEA) require consideration of the full suite of pressures and impacts affecting ecosystems. However, capacity limitations often severely limit our ability to do everything that we want or ‘should’ do, outside of short-term fully-funded focused research projects. In order to make IEA a reality in many contexts, priority consideration has to be given to how to achieve such comprehensive assessments. Ecoregions and Large Marine Ecosystems (LMEs) have been identified as potential management units, however these large areas encompass diverse habitats, and multiple nations with diverse human communities and use of marine environments, and a multitude of different management strategies. In this context, how can we make IEA an operational tool that can be applied at such high-level in a comparable, yet regionally-relevant adaptable approach? This paper outlines the demonstration and adaptation of an established risk assessment approach (Options for Delivering Ecosystem-Based Marine Management: ODEMM) to a rapid risk scoping tool, and how this approach has been applied using open source common analytical tools to improve operationality in both the Mission Atlantic project and the International Council for the Exploration of the Seas (ICES) Integrated Ecosystem Assessment Working Groups. Furthermore, a hierarchical approach is detailed that allows the integration of different levels of detail into a common format. The resulting assessments are then ground-truthed with stakeholders to identify issues, omissions, potential conflicts, and key areas of interest for the next steps of the IEA process.

Fibrillar collagens have mechanical and biological roles, providing tissues with both tensile strength and cell binding sites which allow molecular interactions with cell-surface receptors such as integrins. A key question is: how do collagens allow tissue flexibility whilst maintaining well-defined ligand binding sites? Here we show that proline residues in collagen glycine-proline-hydroxyproline (Gly-Pro-Hyp) triplets provide local conformational flexibility, which in turn confers well-defined, low energy molecular compression-extension and bending, by employing two-dimensional 13 C- 13 C correlation NMR spectroscopy on 13 C-labelled intact ex vivo bone and in vitro osteoblast extracellular matrix. We also find that the positions of Gly-Pro-Hyp triplets are highly conserved between animal species, and are spatially clustered in the currently-accepted model of molecular ordering in collagen type I fibrils. We propose that the Gly-Pro-Hyp triplets in fibrillar collagens provide fibril “expansion joints” to maintain molecular ordering within the fibril, thereby preserving the structural integrity of ligand binding sites.

The function-optimized properties of biominerals arise from the hierarchical organization of primary building blocks. Alteration of properties in response to environmental stresses generally involves time-intensive processes of resorption and reprecipitation of mineral in the underlying organic scaffold. Here, we report that the load-bearing shells of the brachiopod Discinisca tenuis are an exception to this process. These shells can dynamically modulate their mechanical properties in response to a change in environment, switching from hard and stiff when dry to malleable when hydrated within minutes. Using ptychographic X-ray tomography, electron microscopy and spectroscopy, we describe their hierarchical structure and composition as a function of hydration to understand the structural motifs that generate this adaptability. Key is a complementary set of structural modifications, starting with the swelling of an organic matrix on the micron level via nanocrystal reorganization and ending in an intercalation process on the molecular level in response to hydration. Bioinspired materials require an understanding of how biomaterials achieve the materials properties. Here, the authors report on the load-bearing shell of Discinisca tenuis and explore how hydration changes the dry shell from hard and stiff to soft and flexible within minutes by reorganisation caused by organic matrix swelling.

Although frequently suggested as a goal for ecosystem-based fisheries management, incorporating ecosystem information into fisheries stock assessments has proven challenging. The uncertainty of input data, coupled with the structural uncertainty of complex multi-species models, currently makes the use of absolute values from such models contentious for short-term single-species fisheries management advice. Here, we propose a different approach where the standard assessment methodologies can be enhanced using ecosystem model derived information. Using a case study of the Irish Sea, we illustrate how stock-specific ecosystem indicators can be used to set an ecosystem-based fishing mortality reference point (FECO) within the “Pretty Good Yield” ranges for fishing mortality which form the present precautionary approach adopted in Europe by the International Council for the Exploration of the Sea (ICES). We propose that this new target, FECO, can be used to scale fishing mortality down when the ecosystem conditions for the stock are poor and up when conditions are good. This approach provides a streamlined quantitative way of incorporating ecosystem information into catch advice and provides an opportunity to operationalize ecosystem models and empirical indicators, while retaining the integrity of current assessment models and the FMSY-based advice process.

Nuclear magnetic resonance (NMR) spectroscopy is useful to determine molecular structure in tissues grown in vitro only if their fidelity, relative to native tissue, can be established. Here, we use multidimensional NMR spectra of animal and in vitro model tissues as fingerprints of their respective molecular structures, allowing us to compare the intact tissues at atomic length scales. To obtain spectra from animal tissues, we developed a heavy mouse enriched by about 20% in the NMR-active isotopes carbon-13 and nitrogen-15. The resulting spectra allowed us to refine an in vitro model of developing bone and to probe its detailed structure. The identification of an unexpected molecule, poly(adenosine diphosphate ribose), that may be implicated in calcification of the bone matrix, illustrates the analytical power of this approach.

The following information is missing from the eighth paragraph of the Guide to software functions section under the subheading “Worked example”: To demonstrate gbm.auto we will run a simple example in the sections below; here we load the required functions and data. Dedman S, Officer R, Clarke M, Reid DG, Brophy D (2017) Gbm.auto: A software tool to simplify spatial modelling and Marine Protected Area planning.