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We have calculated redox potentials of 12 blue copper protein sites comparing 64 computational methods, systematically varying the quantum mechanics (QM) system size, dielectric constants, density functional, and basis sets. All methods were based on structures optimized with combined QM and molecular mechanics (QM/MM) approaches. The redox potentials were evaluated using 10 quality metrics. The b
Nickel phosphide is a valuable material in high-temperature brazing and joining applications, offering excellent thermal stability for temperatures up to 400°C. Nickel phosphide is used as powder form for joining applications and therefore it is imperative to study the formation as well as interaction of Ni2P particles with Brazing with nickel-chromium-based fillers is widely used to join stainles
The Middle Darriwilian Isotopic Carbon Excursion (MDICE) is one of the globally recognized positive excursions in carbon isotope chemostratigraphy, but mainly documented by δ13Ccarb data in previous research. In this paper, new stable organic carbon isotope data (δ13Corg) are presented from the Hule-1 core from the southern Anhui Province of southern China. The core constitutes an Ordovician silic
The rapid progression of the electrification of road transport in many countries urges the need to make informed decisions on the location and size of the required charging infrastructure. This paper’s main contribution is a novel method to position fast-charging stations based on the transportation energy demand and to evaluate the performance of such charging infrastructure. Depending on their r
Trimethylolpropane (TMP) is an important industrial chemical used to produce various value-added chemicals and polymers. In this study, both biobased butyraldehyde and formaldehyde were produced by the incomplete oxidation of bio-1-butanol and biomethanol, respectively, and were then used to produce a biobased TMP. High selective incomplete oxidation of primary alcohol to aldehyde is a challenging
Chorea-acanthocytosis (ChAc), an autosomal recessive disorder, is associated with cognitive and behavioral abnormalities. Previous studies were focused around exploring the functional annotation of VPS13A gene in ChAc, whereas the genetic labyrinth underlying this disease and plausible drug targets were underexplored. In the present study, we have identified the pivotal genes and molecular pathway
Ferritin, the central iron storage protein, has attracted attention as a biomarker of severe COVID-19. Few studies have investigated regulators of iron metabolism in the context of COVID-19. The aim was to evaluate biomarkers for iron metabolism in the acute phase response to community-acquired pneumonia (CAP) caused by SARS-CoV-2 compared with CAP caused by bacteria or influenza virus in hospital
We present a method for estimating fossil fuel methane emissions using observations of methane and ethane, accounting for uncertainty in their emission ratio. The ethane:methane emission ratio is incorporated as a spatially and temporally variable parameter in a Bayesian model, with its own prior distribution and uncertainty. We find that using an emission ratio distribution mitigates bias from us
BackgroundWe aimed to fill the gaps of knowledge concerning incidence rates and temporal trend, clinical features and risk factors for death for M. morganii bloodstream infections in south Sweden.MethodsThis was an observational, population-based study including all patients with at least one blood culture positive for Morganella morganii between 2013-2023 in Skåne, south Sweden.ResultsA total of
Poor preoperative sleep quality and impaired sleep continuity may heighten acute postoperative pain intensity and increase analgesic consumption, with negative implications for recovery, mental and physical health. The main objective of the current review was to investigate the relationship between preoperative sleep disturbance and acute postoperative pain control. Four electronic databases were
The Collisional Orogeny in the Scandinavian Caledonides (COSC) project focuses on processes related to the closure of the Iapetus Ocean, causing the Ordovician–Silurian continent– continent collision between Baltica and Laurentia. The rock succession in the second drill core (COSC-2) from the Jämtland County, central Sweden, provides the base for detailed sedimentological, stratigraphic, geophysic
This study proposes to determine the influence of ‘Environmental Knowledge’ (EK), ‘Altruism’ (Atr), ‘Consumer Confidence’ (CC) and constructs of ‘Theory of Planned Behaviour’ (TPB) like Attitude” (Atd), ‘Subjective Norm’ (Sub) and ‘Perceived behavioural control’ (Pbhc) on consumers’ intention to purchase ‘Green Apparel Products’ (GAPI). Moreover, the moderating effect of ‘Perceived Innovativeness’
HLA-DR genes are associated with the progression from stage 1 and stage 2 to onset of stage 3 type 1 diabetes (T1D), after accounting HLA-DQ genes with which they are in high linkage-disequilibrium. Based on an integrated cohort of participants from two completed clinical trials, this investigation finds that sharing a haplotype with the DRB1*03:01 (DR3) allele, DRB3*01:01:02 and *02:02:01 have re
Risk factors for developing bloodstream infections (BSIs) caused by Aerococcus bacteria remain insufficiently examined. In this nationwide case–control study in Sweden, 19 of 23 clinical microbiological laboratories identified patients who had aerococcal BSIs during 2012–2016. We compared each of those index patients with 4 controls matched for age, sex, and county of residence. Overall, 588 episo
Introduction. There is no water-tight division between different categories of human rights. In particular, it is important to note that although the project of transforming the 1948 Universal Declaration of Human Rights into treaty form culminated in separate Covenants including, on the one hand, civil and political Rights and, on the other hand, economic, social and cultural Rights, it did not r
General issues Basic features The International Covenant on Civil and Political Rights (ICCPR) was adopted by the United Nations General Assembly in 1966, and, after the required number of ratifications, it entered into force on 23 March 1976. To a large extent the Covenant, together with the simultaneously adopted International Covenant on Economic, Social and Cultural Rights, codifies in the for
