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In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. We mostly used molecular mechanics (MM) in order to model the protein—ligand interactions, which is more approximat
Food encodes social and cultural values and has an important role to play in defining identities. In mixed populations, diet can be used to distinguish between ‘us’ and ‘them’. This study investigates the extent to which the inhabitants of mediaeval Tallinn, an important trading centre, used food to maintain distinct identities. Human skeletal material was selected from four mediaeval cemeteries i
Markstabilisering blir allt vanligare för exploatering av områden med dålig bärighet.Det finns dock behov av bättre och volymstäckande kontrollmetoder förkvalitetssäkring. Kontrollmetoderna kan delas upp i två steg, där det första sker iomedelbar anslutning till inblandning av bindemedel för att kontrollera om manlyckats behandla hela den avsedda volymen, eller om det finns zoner som behöverkompleSoil stabilisation is becoming increasingly common for the development of areas withpoor bearing capacity. However, there is a need for better and volume-wide controlmethods for quality assurance. The control methods can be divided into two steps,where the first takes place in immediate connection to the mixing of binders to checkwhether the entire intended volume has been successfully treated, or
Phytoplankton have short generation times, flexible reproduction strategies, large population sizes and high standing genetic diversity, traits that should facilitate rapid evolution under directional selection. We quantified local adaptation of copper tolerance in a population of the diatom Skeletonema marinoi from a mining-exposed inlet in the Baltic Sea and in a non-exposed population 100 km aw
Holocene relative shore-level changes and development of the Ģipka palaeolagoon in the western Gulf of Riga are reconstructed using multiproxy analyses by combining litho-, biostratigraphical and chronological data with remote sensing and geophysical data. The results show the development of the Ģipka basin from the Ancylus Lake/Initial Litorina Sea coastal zone (before c. 9.1 cal. ka BP) to coast
Previous research has shown that sustainable improvements need incentives to carry them through. An assumption is that it may be easier to incorporatesustainable thinking in an organization if the organization understandswhich actions it is that are having a positive effect on sustainability andon tangible costs. This paper aims to highlight the synergy effects thatoccur in the intersection betwee
The human genome contains at least 35 genes that encode Golgi sulfotransferases that function in the secretory pathway, where they are involved in decorating glycosaminoglycans, glycolipids, and glycoproteins with sulfate groups. Although a number of important interactions by proteins such as selectins, galectins, and sialic acid-binding immunoglobulin-like lectins are thought to mainly rely on su
Water demand growth coupled with its high spatial-temporal mismatch of water resources will lead to an increasing water scarcity worldwide. In order to investigate a robust long-term water stress for ecosystems and regions across China, the improved maximum entropy production (MEP) method was utilized to obtain a reliable evapotranspiration (ET) product during 1982–2015. Afterwards four water stre
Activation of the Met receptor tyrosine kinase, either by its ligand, hepatocyte growth factor (HGF), or via ligand-independent mechanisms, such as MET amplification or receptor overexpression, has been implicated in driving tumor proliferation, metastasis, and resistance to therapy. Clinical development of Met-targeted antibodies has been challenging, however, as bivalent antibodies exhibit agoni
BACKGROUND: Pseudomyxoma peritonei (PMP) is a rare disease with an estimated incidence of 1 per million per year, and is thought to originate usually from an appendiceal mucinous epithelial neoplasm. However it is not known exactly how often these neoplasms lead to PMP. The aim of this study is to investigate the incidence of both lesions and their relation.METHODS: The nationwide pathology databa
Cutibacterium is a genus often considered a contaminant when present in blood cultures, but it can also cause severe infections, especially related to implanted foreign materials. We investigated the incidence and features of patients with true Cutibacterium infection. Patients with positive Cutibacterium blood cultures between the years 2015-2020 in southern Sweden were identified through microbi
Biologically active vitamin B6-derivative pyridoxal 5′-phosphate (PLP) is an essential cofactor in amino acid metabolic pathways. PLP-dependent enzymes catalyze a multitude of chemical reactions but, how reaction diversity of PLP-dependent enzymes is achieved is still not well understood. Such comprehension requires atomic-level structural studies of PLP-dependent enzymes. Neutron diffraction affo
Huntington disease (HD) is a fatal neurodegenerative disorder caused by an expanded CAG repeat in the huntingtin (HTT) gene. The typical motor symptoms have been associated with basal ganglia pathology. However, psychiatric and cognitive symptoms often precede the motor component and may be due to changes in the limbic system. Recent work has indicated pathology in the hypothalamus in HD but other
Increasing global light pollution1,2 threatens the night-time darkness to which most animals are adapted. Light pollution can have detrimental effects on behavior,3–5 including by disrupting the journeys of migratory birds,5,6 sand hoppers,7–9 and moths.10 This is particularly concerning, since many night-active species rely on compass information in the sky, including the moon,11,12 the skylight
Globally, coral reefs are threatened by ocean warming and acidification. The degree to which acidification will impact reefs is dependent on the local hydrodynamics, benthic community composition, and biogeochemical processes, all of which vary on different temporal and spatial scales. Characterizing the natural spatiotemporal variability of sea- water carbonate chemistry across different reefs is
Introduction: Emergency departments (ED) globally are addressing the coronavirus disease 2019 (COVID-19) pandemic with varying degrees of success. We leveraged the 17-country, Emergency Medicine Education & Research by Global Experts (EMERGE) network and non-EMERGE ED contacts to understand ED emergency preparedness and practices globally when combating the COVID-19 pandemic. Methods: We elect
Background Job stress and burnout are highly frequent in healthcare professionals, and prevalence in nurses can be as high as 40%. Mindfulness-based interventions have been shown to be effective in reducing stress and increasing well-being in a wide range of populations and contexts. However, controlled studies with healthcare professionals, and especially nurses, are scarce. Objectives, design an
BackgroundImmunosuppressed patients are particularly vulnerable to severe infection from the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), risking prolonged viremia and symptom duration. In this study we describe clinical and virological treatment outcomes in a heterogeneous group of patients with severe immunosuppression due to various causes suffering from COVID-19 infection, who
