Deciphering Structural Traits for Thermal and Kinetic Stability across Protein Family Evolution through Ancestral Sequence Reconstruction.

Natural proteins are frequently marginally stable, and an increase in environmental temperature can easily lead to unfolding. As a result, protein engineering to improve protein stability is an area of intensive research. Nonetheless, since there is usually a high degree of structural homology between proteins from thermophilic organisms and their mesophilic counterparts, the identification of structural determinants for thermoadaptation is challenging. Moreover, in many cases, it has become clear that the success of stabilization strategies is often dependent on the evolutionary history of a protein family. In the last few years, the use of ancestral sequence reconstruction (ASR) as a tool for elucidation of the evolutionary history of functional traits of a protein family has gained strength. Here, we used ASR to trace the evolutionary pathways between mesophilic and thermophilic kinases that participate in the biosynthetic pathway of vitamin B1 in bacteria. By combining biophysics approaches, X-ray crystallography, and molecular dynamics simulations, we found that the thermal stability of these enzymes correlates with their kinetic stability, where the highest thermal/kinetic stability is given by an increase in small hydrophobic amino acids that allow a higher number of interatomic hydrophobic contacts, making this type of interaction the main support for stability in this protein architecture. The results highlight the potential benefits of using ASR to explore the evolutionary history of protein sequence and structure to identify traits responsible for the kinetic and thermal stability of any protein architecture.

A monthly gridded burned area database of national wildland fire data.

We assembled the first gridded burned area (BA) database of national wildfire data (ONFIRE), a comprehensive and integrated resource for researchers, non-government organisations, and government agencies analysing wildfires in various regions of the Earth. We extracted and harmonised records from different regions and sources using open and reproducible methods, providing data in a common framework for the whole period available (starting from 1950 in Australia, 1959 in Canada, 1985 in Chile, 1980 in Europe, and 1984 in the United States) up to 2021 on a common 1° × 1° grid. The data originate from national agencies (often, ground mapping), thus representing the best local expert knowledge. Key opportunities and limits in using this dataset are discussed as well as possible future expansions of this open-source approach that should be explored. This dataset complements existing gridded BA data based on remote sensing and offers a valuable opportunity to better understand and assess fire regime changes, and their drivers, in these regions. The ONFIRE database can be freely accessed at https://zenodo.org/record/8289245 .

Effects of mobile phone-related distraction on driving performance at roundabouts: Eye movements tracking perspective.

Modern road infrastructures are complex networks featuring various elements such as roads, bridges, intersections, and roundabouts, with advanced control systems. Roundabouts have gained prominence as a safer alternative to traditional intersections promoting smoother traffic flow and fewer collisions by guiding traffic in one direction, encouraging reduced speed, and minimizing conflict points.This study investigated driver behavior within roundabouts, focusing on gaze behavior, particularly the left-side mirror and window, under mobile phone distraction conditions. In addition, the effects of roundabout specifications (i.e., number of lanes and size of the central island) and the drivers' characteristics (i.e., driving experience) were examined.In total, 43 participants, aged 19-56 years including 30 males and 13 females, held a valid driving license, drove through a virtual simulated urban road containing four roundabouts, implemented in a static driving simulator, under baseline condition (no distraction) as well as mobile-induced distraction. Driving simulator data were collected and drivers' gaze direction and fixation on nine areas of interest were captured with an eye tracker. Results: showed that experienced drivers exhibit a more fixation on the left-side mirror and window and were less distracted. Moreover, the road environment, i.e., the number of cars and the roundabout size, significantly influenced the drivers' attention. As regards the driving performance, the number of infractions increased when the drivers diverted focus from the left side of the car. The outcomes of the present study might help to improve traffic safety at roundabouts.

Anthropogenic climate change impacts exacerbate summer forest fires in California.

Record-breaking summer forest fires have become a regular occurrence in California. Observations indicate a fivefold increase in summer burned area (BA) in forests in northern and central California during 1996 to 2021 relative to 1971 to 1995. While the higher temperature and increased dryness have been suggested to be the leading causes of increased BA, the extent to which BA changes are due to natural variability or anthropogenic climate change remains unresolved. Here, we develop a climate-driven model of summer BA evolution in California and combine it with natural-only and historical climate simulations to assess the importance of anthropogenic climate change on increased BA. Our results indicate that nearly all the observed increase in BA is due to anthropogenic climate change as historical model simulations accounting for anthropogenic forcing yield 172% (range 84 to 310%) more area burned than simulations with natural forcing only. We detect the signal of combined historical forcing on the observed BA emerging in 2001 with no detectable influence of the natural forcing alone. In addition, even when considering fuel limitations from fire-fuel feedbacks, a 3 to 52% increase in BA relative to the last decades is expected in the next decades (2031 to 2050), highlighting the need for proactive adaptations.

Implementation of FAIR principles in the IPCC: the WGI AR6 Atlas repository.

The Sixth Assessment Report (AR6) of the Intergovernmental Panel on Climate Change (IPCC) has adopted the FAIR Guiding Principles. We present the Atlas chapter of Working Group I (WGI) as a test case. We describe the application of the FAIR principles in the Atlas, the challenges faced during its implementation, and those that remain for the future. We introduce the open source repository resulting from this process, including coding (e.g., annotated Jupyter notebooks), data provenance, and some aggregated datasets used in some figures in the Atlas chapter and its interactive companion (the Interactive Atlas), open to scrutiny by the scientific community and the general public. We describe the informal pilot review conducted on this repository to gather recommendations that led to significant improvements. Finally, a working example illustrates the re-use of the repository resources to produce customized regional information, extending the Interactive Atlas products and running the code interactively in a web browser using Jupyter notebooks.

Structural and Kinetic Insights Into the Molecular Basis of Salt Tolerance of the Short-Chain Glucose-6-Phosphate Dehydrogenase From Haloferax volcanii.

Halophilic enzymes need high salt concentrations for activity and stability and are considered a promising source for biotechnological applications. The model study for haloadaptation has been proteins from the Halobacteria class of Archaea, where common structural characteristics have been found. However, the effect of salt on enzyme function and conformational dynamics has been much less explored. Here we report the structural and kinetic characteristics of glucose-6-phosphate dehydrogenase from Haloferax volcanii (HvG6PDH) belonging to the short-chain dehydrogenases/reductases (SDR) superfamily. The enzyme was expressed in Escherichia coli and successfully solubilized and refolded from inclusion bodies. The enzyme is active in the presence of several salts, though the maximum activity is achieved in the presence of KCl, mainly by an increment in the k cat value, that correlates with a diminution of its flexibility according to molecular dynamics simulations. The high K M for glucose-6-phosphate and its promiscuous activity for glucose restrict the use of HvG6PDH as an auxiliary enzyme for the determination of halophilic glucokinase activity. Phylogenetic analysis indicates that SDR-G6PDH enzymes are exclusively present in Halobacteria, with HvG6PDH being the only enzyme characterized. Homology modeling and molecular dynamics simulations of HvG6PDH identified a conserved NLTX2H motif involved in glucose-6-phosphate interaction at high salt concentrations, whose residues could be crucial for substrate specificity. Structural differences in its conformational dynamics, potentially related to the haloadaptation strategy, were also determined.

Effects of Mobile Phone Use on Driving Performance: An Experimental Study of Workload and Traffic Violations.

The use of communication technologies, e.g., mobile phones, has increased dramatically in recent years, and their use among drivers has become a great risk to traffic safety. The present study assessed the workload and road ordinary violations, utilizing driving data collected from 39 young participants who underwent a dual-task while driving a simulator, i.e., respond to a call, text on WhatsApp, and check Instagram. Findings confirmed that there are significant differences in the driving performance of young drivers in terms of vehicle control (i.e., lateral distance and hard shoulder line violations) between distracted and non-distracted drivers. Furthermore, the overall workload score of young drivers increases with the use of their mobile phones while driving. The obtained results contribute to a better understanding of the driving performance of distracted young drivers and thus they could be useful for further improvements to traffic safety strategies.

Forecasting water temperature in lakes and reservoirs using seasonal climate prediction.

Seasonal climate forecasts produce probabilistic predictions of meteorological variables for subsequent months. This provides a potential resource to predict the influence of seasonal climate anomalies on surface water balance in catchments and hydro-thermodynamics in related water bodies (e.g., lakes or reservoirs). Obtaining seasonal forecasts for impact variables (e.g., discharge and water temperature) requires a link between seasonal climate forecasts and impact models simulating hydrology and lake hydrodynamics and thermal regimes. However, this link remains challenging for stakeholders and the water scientific community, mainly due to the probabilistic nature of these predictions. In this paper, we introduce a feasible, robust, and open-source workflow integrating seasonal climate forecasts with hydrologic and lake models to generate seasonal forecasts of discharge and water temperature profiles. The workflow has been designed to be applicable to any catchment and associated lake or reservoir, and is optimized in this study for four catchment-lake systems to help in their proactive management. We assessed the performance of the resulting seasonal forecasts of discharge and water temperature by comparing them with hydrologic and lake (pseudo)observations (reanalysis). Precisely, we analysed the historical performance using a data sample of past forecasts and reanalysis to obtain information about the skill (performance or quality) of the seasonal forecast system to predict particular events. We used the current seasonal climate forecast system (SEAS5) and reanalysis (ERA5) of the European Centre for Medium Range Weather Forecasts (ECMWF). We found that due to the limited predictability at seasonal time-scales over the locations of the four case studies (Europe and South of Australia), seasonal forecasts exhibited none to low performance (skill) for the atmospheric variables considered. Nevertheless, seasonal forecasts for discharge present some skill in all but one case study. Moreover, seasonal forecasts for water temperature had higher performance in natural lakes than in reservoirs, which means human water control is a relevant factor affecting predictability, and the performance increases with water depth in all four case studies. Further investigation into the skillful water temperature predictions should aim to identify the extent to which performance is a consequence of thermal inertia (i.e., lead-in conditions).

Crystal Structure of Escherichia coli Agmatinase: Catalytic Mechanism and Residues Relevant for Substrate Specificity.

Agmatine is the product of the decarboxylation of L-arginine by the enzyme arginine decarboxylase. This amine has been attributed to neurotransmitter functions, anticonvulsant, anti-neurotoxic, and antidepressant in mammals and is a potential therapeutic agent for diseases such as Alzheimer's, Parkinson's, and cancer. Agmatinase enzyme hydrolyze agmatine into urea and putrescine, which belong to one of the pathways producing polyamines, essential for cell proliferation. Agmatinase from Escherichia coli (EcAGM) has been widely studied and kinetically characterized, described as highly specific for agmatine. In this study, we analyze the amino acids involved in the high specificity of EcAGM, performing a series of mutations in two loops critical to the active-site entrance. Two structures in different space groups were solved by X-ray crystallography, one at low resolution (3.2 Å), including a guanidine group; and other at high resolution (1.8 Å) which presents urea and agmatine in the active site. These structures made it possible to understand the interface interactions between subunits that allow the hexameric state and postulate a catalytic mechanism according to the Mn2+ and urea/guanidine binding site. Molecular dynamics simulations evaluated the conformational dynamics of EcAGM and residues participating in non-binding interactions. Simulations showed the high dynamics of loops of the active site entrance and evidenced the relevance of Trp68, located in the adjacent subunit, to stabilize the amino group of agmatine by cation-pi interaction. These results allow to have a structural view of the best-kinetic characterized agmatinase in literature up to now.

Assessment and Modeling of the Influence of Age, Gender, and Family History of Hearing Problems on the Probability of Suffering Hearing Loss in the Working Population.

Hearing loss affects hundreds of millions of people all over the world, leading to several types of disabilities, ranging from purely physical to psychological and/or social aspects. A proper analysis to ascertain the main risk factors is essential in order to diagnose early and treat adequately. An exploratory analysis based on a heterogeneous sample of 1418 workers is presented in order to identify the main trigger factors for hearing loss. On the one hand, we recorded several medical and environmental parameters, and on the other, we created a model based on Bayesian networks in order to be able to infer the probability of hearing loss considering different scenarios. This paper focuses on three parameters: gender, age, and a family history of hearing problems. The results obtained allow us to infer or predict the best or worst auditory level for an individual under several different scenarios. The least relevant factor is the existence of a family history of deafness, followed by the gender factor, which slopes considerably toward better hearing for females, and most prominent of all, the age factor, given the large differences identified between the various age groups when the gender and family history of deafness variables remain constant.

Cyclist Injury Severity in Spain: A Bayesian Analysis of Police Road Injury Data Focusing on Involved Vehicles and Route Environment.

This study analyses factors associated with cyclist injury severity, focusing on vehicle type, route environment, and interactions between them. Data analysed was collected by Spanish police during 2016 and includes records relating to 12,318 drivers and cyclist involving in collisions with at least one injured cyclist, of whom 7230 were injured cyclists. Bayesian methods were used to model relationships between cyclist injury severity and circumstances related to the crash, with the outcome variable being whether a cyclist was killed or seriously injured (KSI) rather than slightly injured. Factors in the model included those relating to the injured cyclist, the route environment, and involved motorists. Injury severity among cyclists was likely to be higher where an Heavy Goods Vehicle (HGV) was involved, and certain route conditions (bicycle infrastructure, 30 kph zones, and urban zones) were associated with lower injury severity. Interactions exist between the two: collisions involving large vehicles in lower-risk environments are less likely to lead to KSIs than collisions involving large vehicles in higher-risk environments. Finally, motorists involved in a collision were more likely than the injured cyclists to have committed an error or infraction. The study supports the creation of infrastructure that separates cyclists from motor traffic. Also, action needs to be taken to address motorist behaviour, given the imbalance between responsibility and risk.

Blocking representation in the ERA-Interim driven EURO-CORDEX RCMs.

While Regional Climate Models (RCMs) have been shown to yield improved simulations compared to General Circulation Model (GCM), their representation of large-scale phenomena like atmospheric blocking has been hardly addressed. Here, we evaluate the ability of RCMs to simulate blocking situations present in their reanalysis driving data and analyse the associated impacts on anomalies and biases of European 2-m air temperature (TAS) and precipitation rate (PR). Five RCM runs stem from the EURO-CORDEX ensemble while three RCMs are WRF models with different nudging realizations, all of them driven by ERA-Interim for the period 1981-2010. The detected blocking systems are allocated to three sectors of the Euro-Atlantic region, allowing for a characterization of distinctive blocking-related TAS and PR anomalies. Our results indicate some misrepresentation of atmospheric blocking over the EURO-CORDEX domain, as compared to the driving reanalysis. Most of the RCMs showed fewer blocks than the driving data, while the blocking misdetection was negligible for RCMs strongly conditioned to the driving data. A higher resolution of the RCMs did not improve the representation of atmospheric blocking. However, all RCMs are able to reproduce the basic anomaly structure of TAS and PR connected to blocking. Moreover, the associated anomalies do not change substantially after correcting for the misrepresentation of blocking in RCMs. The overall model bias is mainly determined by pattern biases in the representations of surface parameters during non-blocking situations. Biases in blocking detections tend to have a secondary influence in the overall bias due to compensatory effects of missed blockings and non-blockings. However, they can lead to measurable effects in the presence of a strong blocking underestimation.

Performance of radon monitors in a purpose-built radon chamber.

The purpose of this paper is to benchmark several different radon monitors, by quantifying their accuracy and response time. Radon monitors with different characteristics were tested in a purpose-built radon chamber under reference conditions. The radon concentration in the chamber was controlled and maintained at a stable radon concentration of (2648 ± 85) Bq m-3 to evaluate the accuracy and precision of these monitors. The response time of the monitors was analysed for two time intervals. To assess the response time of the monitors, radon concentration was varied from a theoretical value of 0-6441 Bq m-3 and then from 6441 to 2648 Bq m-3. The results from this study show that general purpose radon monitors are less accurate than those used by radon testing service providers and the research community. All monitors tested reported a mean radon concentration within the ±10% of the reference detector value at the radon equilibrium concentration. Different response time analysis methods were proposed and discussed, and for the particular time intervals analysed, response time was found to be slower for those radon monitors intended for general purpose applications.

The Influence of Recognition and Social Support on European Health Professionals' Occupational Stress: A Demands-Control-Social Support-Recognition Bayesian Network Model.

Healthcare professionals undergo high levels of occupational stress as a result of their working conditions. Thus, the aim of this study is to develop a model that focuses on healthcare professionals so as to analyze the influence that job demands, control, social support, and recognition have on the likelihood that a worker will experience stress. The data collected correspond to 2,211 healthcare workers from 35 countries, as reported in the sixth European Working Condition Survey (EWCS). The results obtained from this study allow us to infer stress under several working condition scenarios and to identify the more relevant variables in order to reduce this stress in healthcare professionals, which is of paramount importance to managing the stress of workers in this sector. The Bayesian network proposed indicates that emotional demands have a greater influence on raising the likelihood of stress due to workload than do family demands. The results show that the support of colleagues, in general, has less effect on reducing stress than social support from superiors. Furthermore, the sensitivity analysis shows that, in high-demand and low-control situations, recognition clearly impacts stress, drastically reducing it.