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The enzymes that facilitate phosphate and sulfate hydrolysis are among the most proficient natural catalysts known to date. Interestingly, a large number of these enzymes are promiscuous catalysts that exhibit both phosphatase and sulfatase activities in the same active site and, on top of that, have also been demonstrated to efficiently catalyze the hydrolysis of other additional substrates with
In this review we give an overview of the field of Computational enzymology. We start by describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel Laureates. We then present key features of the state-of-the-art in the field, showing what theory, accompanied by experiments, has taught us so far about enzymes. We also briefly describe computational methods, such as qua
Recent years have witnessed an explosion in computational power, leading to attempts to model ever more complex systems. Nevertheless, there remain cases for which the use of brute-force computer simulations is clearly not the solution. In such cases, great benefit can be obtained from the use of physically sound simplifications. The introduction of such coarse graining can be traced back to the e
The Aquatic Warbler Acrocephalus paludicola is a globally threatened, long-distance migratory passerine that continues to decline in abundance and range. Studies throughout its annual cycle are needed, including during migration, when information on habitat availability and usage are important for conservation. Here, the autumn occurrence (distribution, abundance, phenology) of Aquatic Warblers in
Demand responsive transport (DRT) is an intermediate form of public transport which is provided based on users’ demand. The study explores the potential of DRT for meeting young people’s travel needs, focusing on school and leisure journeys. Our results, building on a survey study in Sweden, suggest that DRT services offering a door-to-door journey and the flexibility of pick-up times could be com
Hematopoietic stem cells (HSCs) cultured outside the body are the fundamental component of a wide range of cellular and gene therapies. Recent efforts have achieved > 200-fold expansion of functional HSCs, but their molecular characterization has not been possible since the majority of cells are non-HSCs and single cell-initiated cultures have substantial clone-to-clone variability. Using the Fgd5
Skin barrier damage and subsequent development of harmful microbiota contribute to conditions such as wound infections, atopic dermatitis and chronic wounds, which impact millions of people globally and pose a significant economic burden on healthcare systems. Established microbial sampling methods, such as swabs and tissue biopsies, provide limited information on the spatial distribution of bacte
Layered transition metal dichalcogenides (TMDs) stabilize in multiple structural forms with profoundly distinct and exotic electronic phases. Interfacing different layer types is a promising route to manipulate TMDs' properties, not only as a means to engineer quantum devices but also as a route to explore fundamental physics in complex matter. Here we use angle-resolved photoemission (ARPES) to i
Aims/hypothesis: A better understanding of the mechanisms underlying an elevated infection risk in individuals with type 2 diabetes is needed to guide risk stratification and prevention. We investigated the risk of infection in subgroups of individuals with type 2 diabetes according to indices of insulin sensitivity and beta cell function. Methods: We classified 7265 individuals with recently diag
Despite significant improvement in the survival of pediatric patients with cancer, treatment outcomes for high-risk, relapsed, and refractory cancers remain unsatisfactory. Moreover, prolonged survival is frequently associated with long-term adverse effects due to intensive multimodal treatments. Accelerating the progress of pediatric oncology requires both therapeutic advances and strategies to m
The avoidance of financial gain in the human body is an international ethical standard that underpins efforts to promote equity in donation and transplantation and to avoid the exploitation of vulnerable populations. The avoidance of financial loss due to donation of organs, tissues, and cells is also now recognized as an ethical imperative that fosters equity in donation and transplantation and s
Background Urine cadmium (Cd) and renal function biomarkers, mostly analysed in urine spot samples, are well established biomarkers of occupational exposure. Their use and associations at low environmental level are common, but have recently been questioned, particularly in terms of physiological variability and normalisation bias in the case of urine spot samples. Aim To determine the appropriate
Combustion remains the primary process for energy supply in nowadays society. With the emerging of low-carbon fuels alongside traditional fossil fuels, the increased complexity of thermal-chemical conversion processes call for more accurate diagnostic tools. Compared to traditional offline measurement techniques which are often insufficient in providing precise information, advanced laser diagnost
High-order harmonic generation (HHG) in gases is inherently inefficient, prompting ongoing efforts to enhance the output of coherent table-top XUV sources. In this study, we investigate the influence of the laser pulse duration on HHG using a compact post-compression method featuring a bulk multi-pass cell. This setup enables tunable Fourier-limited pulse durations as short as 42 fs. We examine th
Creatinine is a widely used clinical biomarker in adult and pediatric patients to estimate kidney function and glomerular filtration rate. There are however few recent studies that have addressed method performance in the creatinine range relevant for children. This study aimed to describe measurement performance in the pediatric concentration range by comparing commonly used enzymatic methods on
