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Molecular mechanics with generalised Born and surface area solvation (MM/GBSA) is a popular method to calculate the free energy of the binding of ligands to proteins. It involves molecular dynamics (MD) simulations with an explicit solvent of the protein-ligand complex to give a set of snapshots for which energies are calculated with an implicit solvent. This change in the solvation method (explic
We present a structural analysis of halo star clusters in M31 based on deep Hubble Space Telescope (HST) Advanced Camera for Surveys (ACS) imaging. The clusters in our sample span a range in galactocentric projected distance from 13 to 100 kpc and thus reside in rather remote environments. Ten of the clusters are classical globulars, whilst four are from the Huxor et al. population of extended, ol
Eye gaze is a window onto cognitive processing in tasks such as spatial memory, linguistic processing, and decision making. We present evidence that information derived from eye gaze can be used to change the course of individuals’ decisions, even when they are reasoning about high-level, moral issues. Previous studies have shown that when an experimenter actively controls what an individual sees
Vulcanization of rubber changes its allergen pattern.
Giant and colossal deep-sea squid (Architeuthis and Mesonychoteuthis) have the largest eyes in the animal kingdom [1, 2], but there is no explanation for why they would need eyes that are nearly three times the diameter of those of any other extant animal. Here we develop a theory for visual detection in pelagic habitats, which predicts that such giant eyes are unlikely to evolve for detecting mat
Cardiopulmonary resuscitation is started in 5000 victims of out-of-hospital cardiac arrest in Sweden each year and the survival rate is approximately 10%. The subsequent development of a global ischaemic brain injury is the major determinant of the neurological prognosis for those patients who reach the hospital alive. Induced hypothermia is a recommended treatment after cardiac arrest and has bee
Purpose: An experimental comparison of the contrast-to-noise ratio (CNR) between transmission and dark-field signals in grating-based X-ray imaging for ex-vivo murine lung tissue. Materials and Methods: Lungs from three healthy mice were imaged ex vivo using a laser-driven compact synchrotron X-ray source. Background noise of transmission and dark-field signal was quantified by measuring the stand
We determined A/H1N1-HA antibodies in relation to HLA-DQ genotypes and islet autoantibodies at clinical diagnosis in 1141 incident 0.7-18 years old type 1 diabetes patients diagnosed April 2009 - December 2010. Antibodies to (35) S-methionine-labeled A/H1N1 hemagglutinin were determined in a radiobinding assay in patients diagnosed before (n=325), during (n=355) and after (n=461) the October 2009
We consider systems of particles in two dimensions with negative dielectric permittivity and sharp corners. The field divergences near the corners of the inclusions are non-square-integrable for negative permittivities in a range depending on the corner angle, and the leading term for small distances is provided by the static term. We have developed a highly accurate numerical method which uses ad
Measles outbreaks occur regularly throughout Europe, up to 31500 cases in the previous year, particularly where there are pockets of populations with lower vaccination coverage than the recommended ≥95%. Anthroposophic communities in Europe are one of several groups with relatively low vaccination coverage. In Sweden, outbreaks of measles and rubella were reported from an anthroposophic community.
Recent studies have uncovered an abundance of non-neutral cytoplasmic genetic variation within species, which suggests that we should no longer consider the cytoplasm an idle intermediary of evolutionary change. Nonneutrality of cytoplasmic genomes is particularly intriguing, given that these genomes are maternally transmitted. This means that the fate of any given cytoplasmic genetic mutation is
To evaluate and mutually compare the tail-scaling approach and the prebolus administration concept for reduction of arterial partial volume effects (PVEs), because reproducible absolute quantification of cerebral blood flow (CBF) by dynamic susceptibility contrast magnetic resonance imaging (MRI) is often hampered by PVEs in the arterial input function (AIF) registration.
Existing accounts of leadership are underpinned by two dominant approaches: functionalist studies, which have tried to identify correlations between variables associated with leadership; and interpretive studies, which have tried to trace out the meaning-making process associated with leadership. Eschewing these approaches, we turn to an emerging strand of literature that develops a critical appro
During breast cancer progression, transforming growth factor-beta (TGF-beta) switches from acting as a growth inhibitor to become a major promoter of epithelial-mesenchymal transition (EMT), invasion and metastasis. However, the mechanisms involved in this switch are not clear. We found that loss of CCAAT-enhancer binding protein beta (C/EBP beta), a differentiation factor for the mammary epitheli
This 11-year prospective longitudinal study examined how a pre-pubertal pediatric bone mass scan predicts peak bone mass. We measured bone mineral content (BMC; g), bone mineral density (BMD; g/cm(2)), and bone area (cm(2)) in femoral neck, total body and lumbar spine by dual-energy X-ray absorptiometry in a population-based cohort including 65 boys and 56 girls. At baseline all participants were
Compounds Fe7Sb3(PO4)3O6Cl3 and Fe7Sb3(PO4)3O6Br3 are the first iron phosphates containing SbIII. They were synthesized by chemical vapor transport reactions, and their crystal structures were characterized by single-crystal X-ray diffraction. The compounds are isostructural and crystallize in the orthorhombic space group Pnma. Tubular Fe7(PO4)3O6X3 units (X = Cl, Br) are linked by SbO4 groups to
