Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation Simulations.

Recent increases in the availability of computational power have improved the accessibility of ligand-protein relative binding free energy (RBFE) calculations; however, these calculations remain resource-intensive, which can limit their practical application. RBFE calculations typically use a set of thermodynamic intermediates mediated by the transformation coordinate λ. Optimizing λ offers a way to tune the computational efforts required for a given RBFE calculation.

Synchrotron CT dosimetry for wiggler operation at reduced magnetic field and spatial modulation with bow tie filters.

The Australian Synchrotron Imaging and Medical Beamline (IMBL) uses a superconducting multipole wiggler (SCMPW) source, dual crystal Laue monochromator and 135 m propagation distance to enable imaging and computed tomography (CT) studies of large samples with mono-energetic radiation. This study aimed to quantify two methods for CT dose reduction: wiggler source operation at reduced magnetic field strength, and beam modulation with spatial filters placed upstream from the sample. Transmission measurements with copper were used to indirectly quantify the influence of third harmonic radiation.

Results from the SARS-CoV-2 wastewater-based surveillance system in Denmark, July 2021 to June 2022.

The microbiological analysis of wastewater samples is increasingly used for the surveillance of SARS-CoV-2 globally. We described the setup process of the national SARS-CoV-2 wastewater-based surveillance system in Denmark, presented its main results during the first year of activities, from July 2021 to June 2022, and discussed their operational significance. The Danish SARS-CoV-2 wastewater-based surveillance system was designed to cover 85 % of the population in Denmark and it entailed taking three weekly samples from 230 sites.

Using geospatial mapping to predict and compare gambling harm hotspots in urban, rural and coastal areas of a large county in England.

Background: Disordered gambling is a public health problem with interconnections with health and social inequality, and adverse impacts on physical and mental health. Mapping technologies have been used to explore gambling in the UK, though most were based in urban locations.

Methods: We used routine data sources and geospatial mapping software to predict where gambling related harm would be most prevalent within a large English county, host to urban, rural and coastal communities.

Staff responses to self-harm by children and young people in mental health inpatient settings: Experiences and views of children and young people, parents and staff.

This study aimed to understand the views of children and young people (CYP), parents and staff on how staff should respond to incidents of self-harm carried out by CYP in mental health inpatient settings. Semi-structured interviews were conducted with CYP (n = 6), parents (n = 5) and mental health professionals (n = 6) with experience of this issue. Data were analysed using reflexive thematic analysis.

Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate.

We demonstrate a combined experimental and computational approach to probe the electronic structure and atomic environment of an ionic liquid, based on core level binding energies. The 1-butyl-3-methylimidazolium thiocyanate [CCIm][SCN] ionic liquid was studied using ab initio molecular dynamics, and results were compared against previously published and new experimental X-ray photoelectron spectroscopy (XPS) data. The long-held assumption that initial-state effects in XPS dominate the measured binding energies is proven correct, which validates the established premise that the ground state electronic structure of the ionic liquid can be inferred directly from XPS measurements.

Real-time Ultrasound-Guided Manual Testicular Detorsion: A Case Report.

Introduction: Acute testicular torsion is a surgical emergency due to acute testicular ischemia. Manual testicular detorsion is a testis-saving, bedside therapeutic when performed correctly and in a timely fashion. This procedure is most commonly performed blindly with pain relief as the endpoint for detorsion.

Detecting SARS-CoV-2 Omicron B.1.1.529 Variant in Wastewater Samples by Using Nanopore Sequencing.

We report wastewater surveillance for SARS-CoV-2 variants of concern by using mutation-specific, real-time PCR and rapid nanopore sequencing. This surveillance might be useful for an early warning in a scenario in which a new variant is emerging, even in areas that have low virus incidences.

Acute flaccid rhombencephalomyelitis with radiculitis in a child with an enterovirus A71 infection seen for the first time in Denmark: a case report.

Background: Acute flaccid myelitis is a serious condition of the spinal cord. More than 80% of patients experience a mild respiratory illness or fever consistent with a viral infection prior to acute flaccid myelitis development. Enterovirus A71 is known to circulate in Denmark, and has previously been associated with severe neurological symptoms.

Re-emergence of enterovirus D68 in Europe after easing the COVID-19 lockdown, September 2021.

We report a rapid increase in enterovirus D68 (EV-D68) infections, with 139 cases reported from eight European countries between 31 July and 14 October 2021. This upsurge is in line with the seasonality of EV-D68 and was presumably stimulated by the widespread reopening after COVID-19 lockdown. Most cases were identified in September, but more are to be expected in the coming months.

Non-restrictive interventions to reduce self-harm amongst children in mental health inpatient settings: Systematic review and narrative synthesis.

Rates of self-harm amongst children appear to be increasing. This presents challenges for practitioners responsible for maintaining the safety of children admitted to mental health inpatient settings. Policy guidelines recommend that practitioners should aim to avoid the use of restrictive practices for children.

European Non-Polio Enterovirus Network: Introduction of Hospital-Based Surveillance Network to Understand the True Disease Burden of Non-Polio Enterovirus and Parechovirus Infections in Europe.

Background: Non-polio enteroviruses (EVs) and human parechoviruses (PeVs) cause a wide range of human infections. Limited data on their true disease burden exist as standardized European-wide surveillance is lacking.

Aims: Our aim is to estimate the disease burden of EV and PeV infections in Europe via establishment of standardized surveillance for hand, foot and mouth disease (HFMD) and respiratory and neurological infections caused by these viruses.

Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics.

Sulfur and molybdenum trace impurities in speleothems (stalagmites and stalactites) can provide long and continuous records of volcanic activity, which are important for past climatic and environmental reconstructions. However, the chemistry governing the incorporation of the trace element-bearing species into the calcium carbonate phases forming speleothems is not well understood. Our previous work has shown that substitution of tetrahedral oxyanions [O] ( = S and Mo) replacing [CO] in CaCO bulk phases (except perhaps for vaterite) is thermodynamically unfavorable with respect to the formation of competing phases, due to the larger size and different shape of the [O] tetrahedral anions in comparison with the flat [CO] anions, which implied that most of the incorporation would happen at the surface rather than at the bulk of the mineral.

Single-site binding of pyrene to poly(ester-imide)s incorporating long spacer-units: prediction of NMR resonance-patterns from a fractal model.

Co-polycondensation of the diimide-based diols ,'-bis(2-hydroxyethyl)hexafluoroisopropylidene-diphthalimide, (HFDI), and ,'-bis(2-hydroxy-ethyl)naphthalene-1,4,5,8-tetracarboxylic-diimide, (NDI), with aliphatic diacyl chlorides ClOC(CH) COCl ( = 5 to 8) affords linear copoly(ester-imide)s. Such copolymers interact with pyrene supramolecular binding of the polycyclic aromatic at NDI residues. This interaction results in upfield complexation shifts and sequence-related splittings of the NDI H NMR resonances, but gives a very different final resonance-pattern from the copolymer where = 2.

Enterovirus Meningitis in Adults: A Prospective Nationwide Population-Based Cohort Study.

Objective: To test the hypothesis that enterovirus meningitis (EM) is a frequent and self-limiting condition, the epidemiology of EM in adults was examined.

Methods: Using a prospective, nationwide, population-based database, all adults with EM confirmed by PCR of the CSF from 2015 to 2019 were included. Unfavorable outcome was defined as Glasgow Outcome Scale scores of 1-4 at discharge.

Typologies of collaborative governance for scaling nature-based solutions in two strategic South African river systems.

Scaled up planning and implementation of nature-based solutions requires better understanding of broad characteristics (typologies) of the current governance and financing landscape, collaborative approaches amidst local complexities, and factors of scalability. An inventory was compiled of water-related ecological infrastructure intervention projects in two river systems in South Africa, incorporating actor, environmental, social, and financial dimensions and benefits. Qualitative participatory analysis revealed eight typologies.

Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study.

Computer simulations of alloys' properties often require calculations in a large space of configurations in a supercell of the crystal structure. A common approach is to map density functional theory results into a simplified interaction model using so-called cluster expansions, which are linear on the cluster correlation functions. Alternative descriptors have not been sufficiently explored so far.

Molecular Epidemiology and Evolutionary Trajectory of Emerging Echovirus 30, Europe.

In 2018, an upsurge in echovirus 30 (E30) infections was reported in Europe. We conducted a large-scale epidemiologic and evolutionary study of 1,329 E30 strains collected in 22 countries in Europe during 2016-2018. Most E30 cases affected persons 0-4 years of age (29%) and 25-34 years of age (27%).

Application of an Optimized Direct Lysis Method for Viral RNA Extraction Linking Contaminated Dates to Infection With Hepatitis A Virus.

Consumption of dates has not been considered a common risk of hepatitis A virus (HAV) infection. In January 2018, an outbreak of hepatitis was identified with cases resident in all regions of Denmark. All the detected strains belonged to HAV genotype 3A.

Aseptic meningitis outbreak associated with echovirus 4 in Northern Europe in 2013-2014.

Picornaviruses (family Picornaviridae) are small, nonenveloped, positive-sense, single-stranded RNA viruses. The members of this family are currently classified into 47 genera and 110 species. Of picornaviruses, entero- and parechoviruses are associated with aseptic meningitis.

Correction: Seasonality of ventricular fibrillation at first myocardial infarction and association with viral exposure.

[This corrects the article DOI: 10.1371/journal.pone.

Long-Term Survival, Health, Social Functioning, and Education in Patients With an Enterovirus Central Nervous System Infection, Denmark, 1997-2016.

Background: The long-term clinical course of patients with an enterovirus central nervous system infection (ECI) is poorly understood.

Methods: We performed a nationwide population-based cohort study of all Danish patients with ECI diagnosed 1997-2016 (n = 1745) and a comparison cohort from the general population individually matched on date of birth and sex (n = 17 450). Outcomes were categorized into mortality and risk of cancer and likely measures of neurological sequelae: neuropsychiatric morbidities, educational landmarks, use of hospital services, employment, receipt of disability pension, income, number of sick leave days, and nursing home residency.

Seasonality of ventricular fibrillation at first myocardial infarction and association with viral exposure.

Aims: To investigate seasonality and association of increased enterovirus and influenza activity in the community with ventricular fibrillation (VF) risk during first ST-elevation myocardial infarction (STEMI).

Methods: This study comprised all consecutive patients with first STEMI (n = 4,659; aged 18-80 years) admitted to the invasive catheterization laboratory between 2010-2016, at Copenhagen University Hospital, Rigshospitalet, covering eastern Denmark (2.6 million inhabitants, 45% of the Danish population).