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We present a combination of semiempirical quantum-mechanical (SQM) calculations in the conductor-like screening model with the MM/GBSA (molecular-mechanics with generalized Born and surface-area solvation) method for ligand-binding affinity calculations. We test three SQM Hamiltonians, AM1, RM1, and PM6, as well as hydrogen-bond corrections and two different dispersion corrections. As test cases,

Popular Abstract in Swedish Avhandlingen utgår från förhållandet att symtom på psykisk ohälsa har tenderat att öka över tid i exempelvis de undersökningar som görs regelbundet av hälsorisker och ohälsa i form av olika så kallade folkhälsoenkäter och liknande undersökningar av hälsoläget i den svenska befolkningen. Det finns en diskussion bland forskare kring vad denna tendens står för, exempelvis Mental disorders, especially depression, have been increasingly described as a growing burden to global public health. Critics argue, however, that the use of mental health surveys, underlying these descriptions, tends to overestimate the prevalence of mental disorders by not distinguishing everyday experiences of distress from pathological conditions. This medicalization of public health is belie

Background Irritable bowel syndrome (IBS) is the most common gastrointestinal disorder, affecting more than 10% of the general population worldwide. Although a genetic component is suspected, unambiguous susceptibility genes have so far not been identified. This study tested the hypothesis that genes contributing to epithelial barrier integrity, control of mucosal immune responses and interactions

Climate change is likely to have severe effects on water availability in Ethiopia. The aim of the present study was to assess the impact of climate change on the Gilgel Abay River, Upper Blue Nile Basin. The Statistical Downscaling Tool (SDSM) was used to downscale the HadCM3 (Hadley centre Climate Model 3) Global Circulation Model (GCM) scenario data into finer scale resolution. The Soil and Wate

Boundary detection is a fundamental computer vision problem that is essential for a variety of tasks, such as contour and region segmentation, symmetry detection and object recognition and categorization. We propose a generalized formulation for boundary detection, with closed-form solution, applicable to the localization of different types of boundaries, such as object edges in natural images and

We present experimental measurements of the vibrational relaxation of CO2 (12(0)1) by argon, at ambient temperature (295 +/- 2 K). The CO2 molecules were directly excited to the (12(0)1, J = 14) ro-vibrational state by a tunable laser radiation at similar to 2 mu m. Time-resolved infrared fluorescence technique was used to study the collisional relaxation process. The bimolecular deactivation rate

A Danish Swedish collaboration was established to identify and classify a Danish cohort of patients with epidermolytic ichthyosis, also known as epidermolytic hyperkeratosis. Patients were recruited from 5 dermatology departments in Denmark, and data were obtained using a structured questionnaire and a systematic examination together with photographs, histopathological descriptions and blood sampl

In this paper the design and demonstration of a 7 nm(3) h(-1) integrated steam reforming based hydrogen production unit using a Fischer-Tropsch diesel is reported. The system design is discussed in detail, including the fuel processor itself as well as the hydrogen purification and results from stand-alone operation of the combined unit operations is reported. Further, the results of an integratio

In performance-based analyses, engineers evaluate whether a building design and/or evacuation procedure allows occupants sufficient time to evacuate before fire conditions become untenable. Guidance exists for the calculation of the time until conditions become untenable in areas of the structure (known as the available safe egress time) during fire situations. This article presents a method for d

Color patterns commonly vary geographically within species, but it is rare that such variation corresponds with divergent antipredator strategies. The polymorphic salamander Ensatina eschscholtzii, however, may represent such a case. In this species, most subspecies are cryptically colored, whereas E. e. xanthoptica, the Yellow eyed ensatina, is hypothesized to be an aposematic mimic of highly tox

The purpose of this study was to determine whether delayed gadolinium-enhanced magnetic resonance imaging of cartilage (dGEMRIC) and T2 mapping are accurate techniques for measuring cartilage thickness in the metacarpus3/metatarsus3 (Mc3/Mt3) of Thoroughbred racehorses. Twenty-four Mc3/Mt3 cadaver specimens were acquired from six healthy racehorses. Cartilage thickness was measured from postintra-

Objective: To determine the effect of a nature-assisted rehabilitation programme in a group of patients with reactions to severe stress and/or mild to moderate depression. Changes in sick-leave status and healthcare consumption in these patients were compared with those in a matched population-based reference cohort (treatment as usual). Design: Retrospective cohort study with a matched reference

Background : Currently, antiretroviral therapy (ART) is recommended for all HIV-positive patients with tuberculosis (TB). The timing of ART during the course of anti-TB treatment is based on CD4 cell counts. Access to CD4 cell testing is not universally available; this constitutes an obstacle for the provision of ART in low-income countries. Objective : To determine clinical variables associated w

Glycosidases are widespread among bacteria. The opportunistic human pathogen Enterococcus faecalis encodes several putative glycosidases but little is known about their functions. The identified endo-β-N-acetylglucosaminidase EndoE has activity on the N-linked glycans of the human immunoglobulin G (IgG). In this report we identified the human glycoprotein lactoferrin (hLF) as a new substrate for E

Antifreeze proteins (AFPs) prevent uncontrolled ice formation in organisms exposed to subzero temperatures by binding irreversibly to specific planes of nascent ice crystals. To understand the thermodynamic driving forces and kinetic mechanism of AFP activity, it is necessary to characterize the hydration behavior of these proteins in solution. With this aim, we have studied the hyperactive insect

This study concerns an arctic marine environment that was contaminated by actinide elements after a nuclear accident in 1968, the so-called Thule accident. In this study we have analyzed five isolated hot particles as well as sediment samples containing particles from the weapon material for the determination of the nuclear fingerprint of the accident. We report that the fissile material in the hy