We have tried to calculate the free energy for the binding of six small ligands to two variants of the octa-acid deep cavitand host in the SAMPL5 blind challenge. We employed structures minimised with dispersion-corrected density-functional theory with small basis sets and energies were calculated using large basis sets. Solvation energies were calculated with continuum methods and thermostatistic

Will democracy improve the distribution of economic welfare? Do dictatorships leave long-run legacies behind? In this paper we explore four Ibero-American countries with some common historical traits, but also different contexts: Spain, Portugal, Brazil, and Chile. The two Iberian nations suffered long periods of autocratic regime in the 20th Century, while our south American cases had relatively

Spaces in the brain can refer either to psychological spaces, which are derived from similarity judgments, or to neurocognitive spaces, which are based on the activities of neural structures. We want to show how psychological spaces naturally emerge from the underlying neural spaces by dimension reductions that preserve similarity structures and the relevant categorizations. Some neuronal represen

We present a system-level connectionist model of pupil control that includes brain regions be- lieved to influence the size of the pupil. These include parts of the sympathetic and parasym- pathetic nervous system together with the hypothalamus, amygdala, locus coeruleus, and the cerebellum. Computer simulations show that the model is able to reproduce a number of important aspects of how the pupi

Parents react differently after their child is diagnosed with type 1 diabetes, both at onset and longitudinally. The aim of this study was to describe and compare the disease impact on parents, in terms of health-related quality of life (HRQOL), parents’ satisfaction with the care received, and the child´s experience of diabetes-specific family support 2 years after the child’s diagnosis. A furthe

Denitrification during the sedimentation process in secondary settlers in waste-water treatment plants has been reported to be still a significant problem. The modelling of such a process with the conservation of mass leads to a nonlinear convection–diffusion–reaction partial differential equation, which needs non-standard numerical methods to obtain reliable simulations. The purpose of this study

English oak (Quercus robur) and European beech (Fagus sylvatica) are amongst the most common tree species growing in Europe, influencing the annual biogenic volatile organic compound (BVOC) budget in this region. Studies have shown great variability in the emissions from these tree species, originating from both genetic variability and differences in climatic conditions between study sites. In thi

Proteins are large, complex molecules that play many critical roles in the body and are required for the structure, function, and regulation of the body’s tissues and organs. In very simple terms, a protein can be defined as a linear chain of subunits called amino acid residues. The individual amino acid residues are sequentially bonded together by peptide bonds. There are 20 standard amino acids This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. Both, Metropolis Monte Carlo and m

Change Impact Analysis (CIA) during software evolution of safety-critical systems is a labor-intensive task. Several authors have proposed tool support for CIA, but very few tools were evaluated in industry. We present a case study on ImpRec, a recommendation System for Software Engineering (RSSE), tailored for CIA at a process automation company. ImpRec builds on assisted tracing, using informati

Quantitative data comes with enormous possibilities for presenting key characteristics of the data in a very compressed form. Basic descriptive statistics, like mean and standard deviation, comprise thousands or millions of data points into single numbers. In contrast, qualitative data, with its focus on descriptions, words, and phrases does not come with such powerful tools, leading to wordy desc

Background The relationship between meniscal tears and other joint pathologies with patient-reported symptoms is not clear. We investigated associations between structural knee pathologies identified at surgery with preoperative knee pain and function in patients undergoing arthroscopic meniscal surgery. Methods This study included 443 patients from the Knee Arthroscopy Cohort Southern Denmark (KA