Eco-evolutionary origins and diversification in a megadiverse hotspot: Arthropods in the Greater Cape Floristic Region.

The Greater Cape Floristic Region at the southern tip of Africa is a global megadiversity hotspot. The region's biodiversity has been driven by a long history of topographic, climatic, and sea level change coupled with geological uplift, and without being exposed to any major climate events such as glaciations since the breakup of Gondwana. Among arthropods, this long history has led to the survival of many ancient lineages, manifested by much disparity followed by considerable speciation in more recent times, with the emergence of many cryptic species flocks.

Condition-dependent survival and movement behavior in an endangered endemic damselfly.

Movement is essential for the maintenance of populations in their natural habitats, particularly for threatened species living in fluctuating environments. Empirical evidence suggests that the probability and distance of movement in territorial species are context-dependent, often depending on population density and sex. Here, we investigate the movement behavior of the spring cohort of an endangered endemic damselfly Calopteryx exul in a lotic habitat of Northeast Algeria using capture-mark-recapture (CMR) of adults.

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo.

Water molecules play a key role in many biomolecular systems, particularly when bound at protein-ligand interfaces. However, molecular simulation studies on such systems are hampered by the relatively long time scales over which water exchange between a protein and solvent takes place. Grand canonical Monte Carlo (GCMC) is a simulation technique that avoids this issue by attempting the insertion and deletion of water molecules within a given structure.

Water Networks in Complexes between Proteins and FDA-Approved Drugs.

Water molecules at protein-ligand interfaces are often of significant pharmaceutical interest, owing in part to the entropy which can be released upon the displacement of an ordered water by a therapeutic compound. Protein structures may not, however, completely resolve all critical bound water molecules, or there may be no experimental data available. As such, predicting the location of water molecules in the absence of a crystal structure is important in the context of rational drug design.

Open Binding Pose Metadynamics: An Effective Approach for the Ranking of Protein-Ligand Binding Poses.

Predicting the correct pose of a ligand binding to a protein and its associated binding affinity is of great importance in computer-aided drug discovery. A number of approaches have been developed to these ends, ranging from the widely used fast molecular docking to the computationally expensive enhanced sampling molecular simulations. In this context, methods such as coarse-grained metadynamics and binding pose metadynamics (BPMD) use simulations with metadynamics biasing to probe the binding affinity without trying to fully converge the binding free energy landscape in order to decrease the computational cost.

Mapping an alien invasive shrub within conservation corridors using super-resolution satellite imagery.

Alien invasive plant species are one of the main drivers of global biodiversity loss. Methods for monitoring the spread of alien invasive plants are needed to improve management and mitigate impact on local biodiversity. Recent advances in deep learning and image fusion holds great potential for mapping and managing alien invasive plants.

Conservation of complementary habitat types and small-scale spatial heterogeneity enhance soil arthropod diversity.

Humanity relies on soil fauna for important ecosystem services, as such our soils need sustainable management to ensure long-term biotic viability. However, environmental factors influencing the distribution and diversity of soil fauna are poorly understood, which limits effective conservation management. To address this issue, we assessed the influence of variables at different spatial scales (site, soil, and landscape) in different biotopes (natural forest patches and grasslands) in two contrasting geographical regions (inland Midlands and coastal Zululand, South Africa) on ant and springtail diversity in large-scale conservation corridors among commercial plantations.

Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks.

Water molecules play important roles in all biochemical processes. Therefore, it is of key importance to obtain information of the structure, dynamics, and thermodynamics of water molecules around proteins. Numerous computational methods have been suggested with this aim.

Boosting Student Wellbeing Despite a Pandemic: Positive Psychology Interventions and the Impact of Sleep in the United Arab Emirates.

Positive psychology interventions hold great promise as schools around the world look to increase the wellbeing of young people. To reach this aim, a program was developed to generate positive emotions, as well as improve life satisfaction, mental toughness and perceptions of school kindness in 538 expatriate students in Dubai, United Arab Emirates. Starting in September 2019, the program included a range of positive psychology interventions such as gratitude, acts of kindness and mental contrasting as examples.

Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques.

Water often plays a key role in protein structure, molecular recognition, and mediating protein-ligand interactions. Thus, free energy calculations must adequately sample water motions, which often proves challenging in typical MD simulation time scales. Thus, the accuracy of methods relying on MD simulations ends up limited by slow water sampling.

Identifying managerial legacies within conservation corridors using remote sensing and grasshoppers as bioindicators.

Biodiversity conservation under global change requires effective management of key biodiversity areas, even areas not under formal protection. Natural grassland conservation corridors between plantation forests are such areas, as they improve landscape connectivity, mitigate the impact of landscape fragmentation, and conserve biodiversity. However, empirical evidence is required to identify the extent to which past management actions promote effectiveness of conservation corridors into the future.

Combined climatic and anthropogenic stress threaten resilience of important wetland sites in an arid region.

Climate change and anthropogenic perturbation threaten resilience of wetlands globally, particularly in regions where environmental conditions are already hot and dry, and human impacts are rapidly intensifying and expanding. Here we assess the vulnerability of Ramsar wetlands of six North African countries (Western Sahara, Morocco, Algeria, Tunisia, Libya, and Egypt) by asking three questions: (1) what are the recent anthropogenic changes that the wetlands experienced? (2) what are the projected future climatic changes? (3) how wetlands with different conservation priorities and globally threatened species are impacted by anthropogenic pressures? We used climatic data (historical and future projections) from WorldClim 2, drought index (SPEI), and human footprint index (HFI for 2000 and 2019) to estimate anthropogenic pressures, as well as waterbird conservation value (WCV: a metric indicating conservation priority of sites) and the breeding distribution of three threatened waterbird species (Aythya nyroca, Marmaronetta angustirostris, and Oxyura leucocephala) to understand how biodiversity is impacted by anthropogenic pressure. We found that temperature, precipitation, drought, and human footprint index (HFI) increased during earlier decades.

Rimantadine Binds to and Inhibits the Influenza A M2 Proton Channel without Enantiomeric Specificity.

The influenza A M2 wild-type (WT) proton channel is the target of the anti-influenza drug rimantadine. Rimantadine has two enantiomers, though most investigations into drug binding and inhibition have used a racemic mixture. Solid-state NMR experiments using the full length-M2 WT have shown significant spectral differences that were interpreted to indicate tighter binding for ()- vs ()-rimantadine.

Enhancing flowering plant functional richness improves wild bee diversity in vineyard inter-rows in different floral kingdoms.

Wild bees are threatened by multiple interacting stressors, such as habitat loss, land use change, parasites, and pathogens. However, vineyards with vegetated inter-rows can offer high floral resources within viticultural landscapes and provide foraging and nesting habitats for wild bees. Here, we assess how vineyard management regimes (organic vs.

Water molecules at protein-drug interfaces: computational prediction and analysis methods.

The fundamental importance of water molecules at drug-protein interfaces is now widely recognised and a significant feature in structure-based drug design. Experimental methods for analysing the role of water in drug binding have many challenges, including the accurate location of bound water molecules in crystal structures, and problems in resolving specific water contributions to binding thermodynamics. Computational analyses of binding site water molecules provide an alternative, and in principle complete, structural and thermodynamic picture, and their use is now commonplace in the pharmaceutical industry.

Remarkable Population Resilience in a North African Endemic Damselfly in the Face of Rapid Agricultural Transformation.

Agriculture can be pervasive in its effect on wild nature, affecting various types of natural habitats, including lotic ecosystems. Here, we assess the extent of agricultural expansion on lotic systems in Northern Africa (Algeria, Tunisia, and Morocco) and document its overlap with the distribution of an endemic damselfly, Selys, using species distribution modeling. We found that agricultural land cover increased by 321% in the region between 1992 and 2005, and, in particular, the main watercourses experienced an increase in agricultural land cover from 21.

Coarse-Grained Molecular Dynamics Simulations of Membrane Proteins: A Practical Guide.

Current computer architectures, coupled with state-of-the-art molecular dynamics simulation software, facilitate the in-depth study of large biomolecular systems at high levels of detail. However, biological phenomena take place at various time and length scales and as a result a multiscale approach must be adopted. One such approach is coarse-graining, where biochemical accuracy is sacrificed for computational efficiency.

Effects of both climate change and human water demand on a highly threatened damselfly.

While climate change severely affects some aquatic ecosystems, it may also interact with anthropogenic factors and exacerbate their impact. In dry climates, dams can cause hydrological drought during dry periods following a great reduction in dam water discharge. However, impact of these severe hydrological droughts on lotic fauna is poorly documented, despite climate change expected to increase drought duration and intensity.

A Review of the Impacts and Opportunities for African Urban Dragonflies.

Urban settlements range from small villages in rural areas to large metropoles with densely packed infrastructures. Urbanization presents many challenges to the maintenance of freshwater quality and conservation of freshwater biota, especially in Africa. There are many opportunities as well, particularly by fostering contributions from citizen scientists.

Tree canopy arthropods have idiosyncratic responses to plant ecophysiological traits in a warm temperate forest complex.

Biodiversity studies on forest canopies often have narrow arthropod taxonomic focus, or refer to a single species of tree. In response, and to better understand the wide range of drivers of arthropod diversity in tree canopies, we conducted a large-scale, multi-taxon study which (a) included effect of immediate surroundings of an individual tree on plant physiological features, and (b), how these features affect compositional and functional arthropod diversity, in a warm, southern Afro-temperate forest. We found that tree species differed significantly in plant physiological features and arthropod diversity patterns.

Phylogeny of the Synlestidae (Odonata: Zygoptera), with an emphasis on Chlorolestes Selys and Ecchlorolestes Barnard.

The Synlestidae (Odonata: Zygoptera) of southern Africa comprise some highly localized species. All but one species are endemic to South Africa, and many to the Cape Floristic Region. Here we present the first phylogenetic reconstruction of the southern African Synlestidae using nuclear and mitochondrial molecular data.

Environmental filtering and spillover explain multi-species edge responses across agricultural boundaries in a biosphere reserve.

To ensure integrity of protected areas we need to understand how species respond to anthropogenic borders. We investigate, from a metacommunity perspective, the direct and indirect mechanisms by which transformed areas affect distribution patterns of ground-living arthropod assemblages inhabiting an extensive protected area adjacent to fruit orchards in an important biosphere reserve. Arthropods and environmental variables were sampled along transects perpendicular to natural-orchard edges.