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We have studied the convergence of QM/MM calculations with respect to the size of the QM system. We study a proton transfer between a first-sphere cysteine ligand and a second-sphere histidine group in [Ni,Fe] hydrogenase and use a 446-atom model of the protein, treated purely with QM methods as a reference. We have tested 12 different ways to redistribute charges close to the junctions (to avoid
The synthesis of a novel cholic acid derivative bearing in the C-3 position a residue of tryptophan linked through an amide bond is herein described. Acidic or basic conditions are needed for the solubilization of the derivative in water. In alkaline solutions the molecule shows a self-association similar to the one of its natural precursor leading to the formation of ellipsoidal micelles which do
This nationwide Swedish study used geocoded data from all businesses in Sweden to examine the distribution of 12 main categories of goods, services, and resources in 6986 neighborhoods, categorized as low, moderate, and high neighborhood deprivation. The main findings were that high- and moderate-deprivation neighborhoods had a significantly higher prevalence of all types of goods, services, and r
The purpose of this study was to reduce the 188-item Swedish Lymphedema Quality of Life Inventory (SLQOLI) to an abbreviated, clinically useful version (phase 1) and to test it for reliability and validity (phase 2).
To describe and compare general health and state anxiety before surgery and up to 6 months after surgery in patients with colorectal cancer undergoing elective rectal resection, abdominoperineal resection or colonic resection in an enhanced recovery context.
Pancreatic cancer is the fourth most common cause of cancer death worldwide with large geographical variation, which implies the contribution of diet and lifestyle in its etiology. We examined the association of meat and fish consumption with risk of pancreatic cancer in the European Prospective Investigation into Cancer and Nutrition (EPIC). A total of 477,202 EPIC participants from 10 European c
The magnitude and Impact of the parasitic capacitances in a vertical InAs nanowire transistor consisting of a matrix of nanowires is evaluated A simple transistor model is fitted to experimental I-V characteristics and the influence of the parasitic components on the transistor performance for different structures is investigated Simulations of the S parameters indicate an intrinsic f(T) of about
Glutamate receptors are well-known actors in the central and peripheral nervous systems, and altered glutamate signaling is implicated in several neurological and psychiatric disorders. It is increasingly recognized that such receptors may also have a role in tumor growth. Here we provide direct evidence of aberrant glutamate signaling in the development of a locally aggressive bone tumor, chondro
Background: The purpose of this study was to examine whether a multidisciplinary intervention targeting drug-related problems, cognitive impairment, and discharge miscommunication could reduce readmissions in a general hospital population. Methods: This prospective, non-randomized intervention study was carried out at the department of general internal medicine at a tertiary university hospital. T
Orthostatic hypotension (OH) is a common cardiovascular disorder, with or without signs of underlying neurodegenerative disease. OH is diagnosed on the basis of an orthostatic challenge and implies a persistent systolic/diastolic blood pressure decrease of at least 20/10 mm Hg upon standing. Its prevalence is age dependent, ranging from 5% in patients <50 years of age to 30% in those >70 years of
Birds have remained the dominant model for studying the mechanisms of animal navigation for decades, with much of what has been discovered coming from laboratory studies or model systems. The miniaturisation of tracking technology in recent years now promises opportunities for studying navigation during migration itself (migratory navigation) on an unprecedented scale. Even if migration tracking s
The land-atmosphere exchange of methane (CH4) and carbon dioxide (CO2) in a high-Arctic wet tundra ecosystem (Rylek ae rene) in Zackenberg, north-eastern Greenland, was studied over the full growing season and until early winter in 2008 and from before snow melt until early winter in 2009. The eddy covariance technique was used to estimate CO2 fluxes and a combination of the gradient and eddy cova
Pressure drop and convective heat transfer characteristics of water and five alumina/water nanofluids of weight concentrations from 0.78% wt. to 7.04% wt. were experimentally investigated for both laminar flow and turbulent flow inside a double-pipe helically coiled heat exchanger. Effect of nanoparticles on the critical Reynolds number is negligible. A new correlation was developed for laminar fl
This study focused on older patients participating in a team meeting (TM) in a hospital ward in Sweden. A process had taken place on the ward, in which the traditional round had developed into a TM and understanding what participating in a TM means for the older patient is necessary for the development of care that facilitates older patient's participation. The aim of this study was to describe th
Next-generation sequencing of the V1-V2 and V3 variable regions of the 16S rRNA gene generated a total of 674,116 reads that described six distinct bacterial biofilm communities from both water meters and pipes. A high degree of reproducibility was demonstrated for the experimental and analytical work-flow by analyzing the communities present in parallel water meters, the rare occurrence of biolog
Particles, climate change, and health have thought-provoking interactions. Air pollution is one of the largest environmental problems concerning human health. On the other hand, aerosol particles can have a cooling effect on climate and a reduction of those emissions may result in an increased temperature globally, which in turn may have negative health effects. The objective of this work was to i
Network theory can be employed in two ways in archaeology: it can be used to analyse archaeological data, or it can be used to model a historical process for the purpose of simulating the data. This paper focuses on the first approach. In such analyses, similar archaeological contexts are often connected to form a similarity network. Similarity is treated as a proxy for social or causal relationsh
