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Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods

We have estimated free energies for the binding of eight carboxylate ligands to two variants of the octa-acid deep-cavity host in the SAMPL6 blind-test challenge (with or without endo methyl groups on the four upper-rim benzoate groups, OAM and OAH, respectively). We employed free-energy perturbation (FEP) for relative binding energies at the molecular mechanics (MM) and the combined quantum mecha

Effects of size and sodium dodecyl sulfate on mass transfer for liquid-liquid two-phase flow in non-circular glass microchannels

This study concerns effects of two main variables on hydrodynamics and mass transfer in the liquid-liquid two-phase slug flow regime. The influence of size of square and rectangular microchannels and presence of sodium dodecyl sulfate (SDS) are investigated. Three microchannels with dimensions 600x600 (MC600), 400x400 (MC400) and 600x300 (MC300) µm were used with hydraulic diameters of 600, 400 an

Comparisons between different test methods for soil stabilisation

Soil stabilisation is a very useful technique for road construction. To utilise the full advantage of the technique the quality control must be adequate. In this study three main groups of test methods are tested and discussed. The first group deals with methods for determination of bearing capacity e.g. complete surface compaction control, static plate load test and light drop weight tester. The

Towards knowledge-based integration and visualization of geospatial data using semantic web technologies*

Geospatial data have been pervasive and indispensable for various real-world application of e.g. urban planning, traffic analysis and emergency response. To this end, the data integration and knowledge transfer are two prominent issues for augmenting the use of geospatial data and knowledge. In order to address these issue, Semantic Web technologies have been considerably adopted in geospatial dom

Low-dose irradiated mesenchymal stromal cells break tumor defensive properties in vivo

Solid tumors, including gliomas, still represent a challenge to clinicians and first line treatments often fail, calling for new paradigms in cancer therapy. Novel strategies to overcome tumor resistance are mainly represented by multi-targeted approaches, and cell vector-based therapy is one of the most promising treatment modalities under development. Here, we show that mouse bone marrow-derived

Simulation based assessment of resilience of two large-scale socio-technical IT networks

Most sectors of modern society are currently undergoing rapid digitalization. With the progress of this development IT networks are becoming an ever more crucial asset whose failure are prone to cause economic losses and risks to health and safety of the population. Due to this development, it is increasingly important that IT networks are designed to be resilient, meaning that they either maintai

Gonadotropin receptor variants are linked to cumulative live birth rate after in vitro fertilization

Purpose: The objective was to investigate if the gonadotropin receptor variants N680S (N: asparagine, S: serine, rs6166) in the follicle-stimulating hormone receptor (FSHR) and N312S (rs2293275) in the luteinizing hormone/human chorionic gonadotropin receptor (LHCGR) predicted cumulative live birth rate after in vitro fertilization (IVF). Methods: A total of 665 women were consecutively enrolled f

Cell-based therapy for Parkinson's disease : A journey through decades toward the light side of the Force

This review describes the history, development, and evolution of cell-based replacement therapy for Parkinson's disease (PD), from the first pioneering trials with fetal ventral midbrain progenitors to future trials using stem cells as well as reprogrammed cells. In the spirit of Tom Isaacs, the review takes parallels to the storyline of Star Wars, including the temptations from the dark side and

Levoglucosan as a Tracer for Smouldering Fire

Detecting fires at an early stage is crucial for mitigating and extinguishing fires. The increased use of biofuels in Northern Europe has led to an increased number of fires in storage facilities. These fires are often caused by self-heating in the interior of the stored materials and slowly develop to smouldering fires. Consequently, these smouldering fires are usually detected several days or we

Visualizing knowledge in the era of instructional software and gamification : Challenges in design, method and practical use

The present study examines behavioral and metacognitive effects of visualizing acquired knowledge in instructional software. This was done by letting 117 Swedish primary school students use two varieties of an educational game – one with and one without a tool where tokens with knowledge related content were received as proofs of achievement. Although no significant positive impact of the tool was

Predictors of improvement in an open-trial multisite evaluation of emotion regulation group therapy

Emotion regulation group therapy (ERGT) is a novel treatment specifically targeting deliberate non-suicidal self-harm (DSH) in individuals with borderline personality disorder (BPD). Identifying robust predictors of positive response to ERGT could aid clinicians in treatment selection; however, to date, only one such study has been conducted. Thus, we aimed to replicate previously identified predi

The mobility of packaged phage genome controls ejection dynamics

The cell decision between lytic and lysogenic infection is strongly influenced by dynamics of DNA injection into a cell from a phage population, as phages compete for limited resources and progeny. However, what controls the timing of viral DNA ejection events was not understood. This in vitro study reveals that DNA ejection dynamics for phages can be synchronized (occurring within seconds) or des

The Pathogenic Involvement of Neutrophils in Acute Respiratory Distress Syndrome and Transfusion-Related Acute Lung Injury

The acute respiratory distress syndrome (ARDS) is a serious and common complication of multiple medical and surgical interventions, with sepsis, pneumonia, and aspiration of gastric contents being common risk factors. ARDS develops within 1 week of a known clinical insult or presents with new/worsening respiratory symptoms if the clinical insult is unknown. Approximately 40% of the ARDS cases have

Current indications for surgical treatment of primary hyperparathyroidism in the elderly

This study presents the results of surgery in the elderly for primary hyperparathyroidism (PHPT) from a single institution's experience. We retrospectively analyzed 898 cases of surgically treated PHPT, divided into two groups: 135 elderly patients (A) and 763 patients younger than 65 years (B). PHPT was symptomatic in 68.8 per cent patients in group A and in 81.6 per cent in group B. Unilateral t

Impact of Age-appropriate Preparations for Children With Cancer Undergoing Radiotherapy on Parents and Family Functioning, Parents' Anxiety and Hospital Costs – A Feasibility Study

Purpose: The aim was to evaluate the impact of age-appropriate information and preparation procedures for children with cancer undergoing radiotherapy on 1) parents and family functioning, parents' anxiety and 2) hospital costs compared to traditional care. Design and Methods: An un-matched quasi-experimental controlled clinical trial was conducted consisting of a control group including 31 parent

The genetic diversity, morphology, biogeography, and taxonomic designations of Ammonia (Foraminifera) in the Northeast Atlantic

The genetic diversity, morphology and biogeography of Ammonia specimens was investigated across the Northeast (NE) Atlantic margins, to enhance the regional (palaeo)ecological studies based on this genus. Living specimens were collected from 22 sampling locations ranging from Shetland to Portugal to determine the distribution of Ammonia genetic types across the NE Atlantic shelf biomes. We success

Role of forest regrowth in global carbon sink dynamics

Although the existence of a large carbon sink in terrestrial ecosystems is well-established, the drivers of this sink remain uncertain. It has been suggested that perturbations to forest demography caused by past land-use change, management, and natural disturbances may be causing a large component of current carbon uptake. Here we use a global compilation of forest age observations, combined wit

Assessment of the Food-Swallowing Process Using Bolus Visualisation and Manometry Simultaneously in a Device that Models Human Swallowing

The characteristics of the flows of boluses with different consistencies, i.e. different rheological properties, through the pharynx have not been fully elucidated. The results obtained using a novel in vitro device, the Gothenburg Throat, which allows simultaneous bolus flow visualisation and manometry assessments in the pharynx geometry, are presented, to explain the dependence of bolus flow on