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The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods can potentially be employed to elucidate reaction mechanisms in bio-inorganic chemistry, where many other methods become either too computationally expensive or t

The interactions between the reactive excited state of molecular photocatalysts and surrounding solvent dictate reaction mechanisms and pathways, but are not readily accessible to conventional optical spectroscopic techniques. Here we report an investigation of the structural and solvation dynamics following excitation of a model photocatalytic molecular system [Ir 2 (dimen) 4 ] 2+, where dimen is

The aim of this research is to examine the isotopic characterisation of archaeological fish species as it relates to freshwater, brackish and marine environments, trophic level and migration patterns, and to determine intraspecies variation within and between fish populations in different locations within central and northern Europe. Carbon and nitrogen stable isotope analysis was undertaken on co

In most studies on technology change, the analysis of cost reductions of new energy technologies has been narrow and has often neglected essential processes related to the deployment of new technologies, such as photovoltaics (PV). However, in the case of distributed PV systems, other costs than for the PV modules – aka the deployment or balance-of-system costs – are significant. This review study

Epitaxial Bi-containing III–V crystals (III-V1-xBix) have attracted increasing interest due to their potential in infrared applications. Atomic-scale characterization and engineering of bulk-like III-V1-xBix properties (e.g., Bi incorporation and defect formation) are challenging but relevant to develop applications. Toward that target, we report here that the traditional surface-science measureme

Background: Indications for negative-pressure wound therapy (NPWT) in vascular surgical patients are expanding. The aim of this review was to outline the evidence for NPWT on open and closed wounds. Methods: A PubMed, EMBASE and Cochrane Library search from 2007 to June 2016 was performed combining the medical subject headings terms 'wound infection', 'abdominal aortic aneurysm (AAA)', 'fasciotomy

We have characterized a putative Ca(2+)-ATPase from the pathogenic bacterium Listeria monocytogenes with the locus tag lmo0841. The purified and detergent-solubilized protein, which we have named Listeria monocytogenes Ca(2+)-ATPase 1 (LMCA1), performs a Ca(2+)-dependent ATP hydrolysis and actively transports Ca(2+) after reconstitution in dioleoylphosphatidyl-choline vesicles. Despite a high sequ

Purpose:The article makes an empirical and conceptual contribution to understanding the temporalities of information literacies. The paper aims to identify different ways in which anticipation of certain outcomes shapes strategies and tactics for engagement with algorithmic information intermediaries. The paper suggeststhat, given the dominance of predictive algorithms in society, information lite

The one-body density matrix has recently attracted considerable attention as a promising key quantity for the description of systems out of equilibrium. Its time evolution is given in terms of the two-body density matrix, and thus the central challenge is to find approximations to the latter. An extra layer of difficulty is added when dealing with strong electron correlations. In this work, we exp

Poly-ADP-ribose polymerase (PARP)-family ADP-ribosyltransferases function in various signaling pathways, predominantly in the nucleus and cytosol. Although PARP inhibitors are in clinical practice for cancer therapy, the enzymatic activities of individual PARP family members are yet insufficiently understood. We studied PARP10, a mono-ADP-ribosyltransferase and potential drug target. Using acid-ur

Background: Ribonucleotide reductases (RNRs) catalyze the formation of the deoxyribonucleotides that are essential for DNA synthesis. The R2 subunit of Escherichia coli RNR is a homodimer containing one dinuclear iron centre per monomer. A tyrosyl radical is essential for catalysis, and is formed via a reaction in which the reduced, diferrous form of the iron centre activates dioxygen. To help und

During mechanical defibration of wood, a minor fraction of the wood mass is dissolved in the process water. These dissolved substances represent an extra energy demand when they are treated in the mill’s wastewater treatment plant. Galactoglucomannan, the main hemicellulose in spruce, can be recovered from thermomechanical pulp mill process water by a process based on microfiltration (MF) and ultr

Prolonged hyperglycemia in poorly controlled diabetes leads to an increase in reactive glucose metabolites that covalently modify proteins by non-enzymatic glycation reactions. Apolipoprotein A-I (apoA-I) of high-density lipoprotein (HDL) is one of the proteins that becomes glycated in hyperglycemia. The impact of glycation on apoA-I protein structure and function in lipid and glucose metabolism w

Familial risks for histopathology-specific cancers have not been determined. We used the nationwide Swedish Family-Cancer Database on 10.2 million individuals and 1 million tumors to calculate standardized incidence ratios (SIRs) for familial cancers of specific histology and morphology among 0- to 66-year-old offspring. We used histology codes for both offspring and parents, but because of the li

Weakly coupled relaxors based on compositions (1-x) BaTiO 3 -xBiMeO 3 , where Me is a metal ion, have attracted attention as potential candidates for high-temperature high-energy density capacitors. However, the necessary Bi content is typically high with x = 0.3-0.4. In order to reduce problems associated with compatibility for base metal electrodes and due to additional problems due to Bi vol

The aggregates of the Ab peptide associated with Alzheimer's disease are able to both grow in size aswell as generate, through secondary nucleation, new small oligomeric species, that are major cytotoxins associated with neuronal death. Despite the importance of these amyloid fibril-dependent processes, their structural and molecular underpinnings have remained challenging to elucidate. Here, we c

Adipose tissue plays a major role in regulating whole-body energy metabolism. While the biochemical processes regulating storage and release of excess energy are well known, the temporal organization of these events is much less defined. In this study, we have characterized the presence of small surface-associated lipid droplets, distinct from the central droplet, in primary human adipocytes. Base

The HLA-DQ β-chain gene shows a close association with susceptibility or resistance to autoimmune insulin-dependent diabetes mellitus (IDDM) and it has been suggested that the amino acid in position 57 may be of pathogenetic importance. To study the expression of the IDDM associated HLA-DQ β-chain alleles, we immunized rabbits with 12 to 13 amino acid long peptides representing HLA-DQw7 and -DQw8