We have compared two approaches to calculate relative binding free energies employing molecular dynamics simulations at the combined quantum-mechanical/molecular mechanics (QM/MM) level. As a test case, we study the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavitand host system. The ligand is treated with the semiempirical PM6-DH+ QM method. In the first approach, we perform

Air-starved combustion of biomass and fossil fuels releases aerosols, including airborne carbonaceous particles, causing negative climatic and health effects. Radiocarbon analysis of the elemental carbon (EC) fraction can help apportion sources of its emission, which is greatly constrained by the challenges in isolation of EC from organic compounds in atmospheric aerosols. The isolation of EC usin

Antibacterial bionanostructures were produced from cellulose nanocrystals (CNC) with immobilized lysozyme from hen egg white (HEW) and T4 bacteriophage, respectively. The nanocrystals were prepared from microcrystalline cellulose by ammonium persulfate oxidation with a yield of 68% and having an average size of 250 nm and low polydispersity index. HEW lysozyme (HEWL) and T4 lysozyme (T4L) were imm

Olive oil and table olives are rich sources of biophenols, which provides a unique taste, aroma and potential health benefits. Specifically, green olive drupes are enriched with oleuropein, a bioactive biophenol secoiridoid. Olive oil contains hydrolytic derivatives such as hydroxytyrosol, oleacein and elenolate from oleuropein as well as tyrosol and oleocanthal from ligstroside. Biophenol secoiri

A regional examination of representations of geographical ecclesiastical features (boundaries, churches, and land use) in northern Scandinavia during the High Middle Ages was performed, using a peripheral parish as a single case. The analysis was based on historical maps, processed using microhistory and retrogressive approaches, and guided by theories of territoriality and landscape. The results

How might systems integration be furthered in healthcare? The paper addresses this by exploring critically the potentials of appreciative inquiry for accelerating systems integration through a large group intervention. We analyze a one-day dialog workshop to get “the whole system in the room” to improve cancer care in a regional health authority in south west Sweden. Seeing systems integration as

Changes over time in information processing speed and executive functions (EFs) were studied in patients with suspected low-grade gliomas (LGG) 3 years after diagnosis. Using a person-oriented approach, the study aimed at focusing solely on two cognitive domains known to be significant in the understanding of the impact of white matter diseases. The Barkley’s hybrid model of EFs was used as a theo

Adequate food packaging is important to ensure food quality and prolong the shelf life of food. Frequently, the method of modified atmosphere packaging (MAP) is used. We used a tunable diode laser spectroscopy technique to detect the oxygen content in food packages, e.g., in packaged milk and bread. Different detection geometries were adopted to be able to collect scattering light that had passed

With business schools becoming increasingly market-driven, questionable trends have emerged, such as the conflation of academic and corporate management, and the notion that academics and students are market players, who respond rationally to market signals.Using individual studies from leading scholars in a variety of disciplines and countries, this book identifies the global pressures behind the

Paper on Allan Kastrup and his role in Swedish public diplomacy in the United States 1945-1970.

Kenya is rapidly urbanising. In the growing cities and towns, there is an increasing need for food supplies, creating demand for agricultural products. High unemployment rates, urban poverty, and food and nutrition insecurity force some urban dwellers to partly adopt livelihood strategies based on urban agriculture. Presently in Kenya, urban and peri-urban agriculture plays an important role in ur

Antigenic diversity in pathogenic microbes can be a result of at least three different processes: diversifying selection by acquired immunity, host–pathogen coevolution and/or host specialization. Here, we investigate whether host specialization drives diversity at ospC (which encodes an immunodominant surface protein) in the tick-transmitted bacterium Borrelia afzelii. We determined prevalence an

The role of the European nobility and their ability to retain their political and economic power are part of the debate on the modernization of the European economy. This paper contributes to the literature by exploring the wealth of the Swedish nobility as Sweden evolved from an agrarian to an industrial economy. We use a sample of 200+ probate inventories of nobles for each of the benchmark year

Introduction Re-ablement services are in a period of strong development, but the terms and definitions used remain unclear, and the scientific evidence is still weak. The aim of this systematic review was to obtain an overview of the scientific literature in this evolving research area, and investigate whether there is scientific evidence for positive effects of re-ablement services for older comm

A detailed analysis of the classic Stern-Gerlach experiment is presented. An analytical simple solution is presented for the quantum description of the translational and spin dynamics of a silver atom in a magnetic field with a gradient along a single z-direction. This description is then used to obtain an approximate quantum description of the more realistic case with a magnetic field gradient al

Overcoming type I migration and preventing low-mass planets from spiralling into the central star is a long-studied topic. It is well known that outward migration is possible in viscously heated disks relatively close to the central star because the entropy gradient can be sufficiently steep for the positive corotation torque to overcome the negative Lindblad torque. Yet efficiently trapping plane