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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

Myrosinase from Sinapis alba hydrolyzes glycosidic bonds of β-d-S-glucosides. The enzyme shows an enhanced activity in the presence of l-ascorbic acid. In this work, we employed combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulations to study the catalytic reaction of wild-type myrosinase and its E464A, Q187A, and Q187E mutants. Test calculation

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

The atomic arrangement of the terminating facets on spinel Co3O4 nanocrystals is strongly linked to their catalytic performance. However, the spinel crystal structure offers multiple possible surface terminations depending on the synthesis. Thus, understanding the terminating surface atomic structure is essential in developing high-performance Co3O4 nanocrystals. In this work, we present direct at

Uncharacterized side activities of enzymes can have significant effects on reaction products and yields. Hence, their identification and characterization are crucial for the development of successful reaction systems. Here, we report the presence of feruloyl esterase activity in CtXyn5A from Acetivibrio thermocellus, besides its well-known arabinoxylanase activity, for the first time. Activity ana

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

Unforeseen ground conditions are risk factors often leading to delays and significant additional costs in conjunction with underground infrastructure construction work. There are two main geological hazards that are important to identify, manage, or possibly avoid, for safe and efficient underground construction. The first is unstable rock and the second is large groundwater inflow. The latter exi

Objective: To study whether locally administered recombinant inactivated human coagulation factor VIIa (FFR-rFVIIa) would reduce the thrombus formation and improve patency in an experimental venous thrombosis model without inducing systematic changes in the coagulation. Design: Experimental double-dummy randomised study. Materials: In 20 healthy New Zealand White rabbits both juguIar veins were ex

Purpose: This study explores how information on air pollution is shaped online on an everyday basis, with a particular emphasis on digital devices and digital representations as constitutive of environmental information practices. Furthermore, this research highlights an understudied aspect of air pollution – the digital flow of multimodal representations that citizens encounter and produce in the

Covalent inhibitors of Bruton tyrosine kinase (BTK) have transformed the therapy of chronic lymphocytic leukemia (CLL), but continuous therapy has been complicated by the development of resistance. The most common resistance mechanism in patients whose disease progresses on covalent BTK inhibitors (BTKis) is a mutation in the BTK 481 cysteine residue to which the inhibitors bind covalently. Pirtob

Mapping of the spatial and temporal motion of particles inside an optical field is critical for understanding and further improvement of the 3D spatio-temporal control over their optical trapping dynamics. However, it is not trivial to capture the 3D motion, and most imaging systems only capture a 2D projection of the 3D motion, in which the information about the axial movement is not directly ava

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