Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules.

Coarse-grained (CG) molecular models greatly reduce the computational cost of simulations allowing for longer and larger simulations, but come with an artificially increased acceleration of the dynamics when compared to the parent atomistic (AA) simulation. This impedes their use for the quantitative study of dynamical properties. During coarse-graining, grouping several atoms into one CG bead not only reduces the number of degrees of freedom but also reduces the roughness on the molecular surfaces, leading to the acceleration of dynamics.

Synthetic Force-Field Database for Training Machine Learning Models to Predict Mobility-Preserving Coarse-Grained Molecular-Simulation Potentials.

Balancing accuracy and efficiency is a common problem in molecular simulation. This tradeoff is evident in coarse-grained molecular dynamics simulation, which prioritizes efficiency, and all-atom molecular simulation, which prioritizes accuracy. Despite continuous efforts, creating a coarse-grained model that accurately captures both the system's structure and dynamics remains elusive.

The impact of the cardiovascular component and somatic mutations on ageing.

Mechanistic insight into ageing may empower prolonging the lifespan of humans; however, a complete understanding of this process is still lacking despite a plethora of ageing theories. In order to address this, we investigated the association of lifespan with eight phenotypic traits, that is, litter size, body mass, female and male sexual maturity, somatic mutation, heart, respiratory, and metabolic rate. In support of the somatic mutation theory, we analysed 15 mammalian species and their whole-genome sequencing deriving somatic mutation rate, which displayed the strongest negative correlation with lifespan.

Number, Duration, and Distribution of Wake Bouts in Patients with Insomnia Disorder: Effect of Daridorexant and Zolpidem.

Background: Daridorexant, a dual orexin receptor antagonist approved in early 2022, reduces wake after sleep onset without reducing the number of awakenings in patients with insomnia. The objective of this post hoc analysis was to explore the effect of daridorexant on the number, duration, and distribution of night-time wake bouts, and their correlation with daytime functioning.

Methods: Adults with insomnia disorder were randomized 1:1:1:1:1:1 to placebo, zolpidem 10 mg, or daridorexant 5, 10, 25, or 50 mg in a phase II dose-finding study, and 1:1:1 to placebo or daridorexant 25 or 50 mg in a pivotal phase III study.

Gene Expression-Based Molecular Test as Diagnostic Aid for the Differential Diagnosis of Psoriasis and Eczema in Formalin-Fixed and Paraffin-Embedded Tissue, Microbiopsies, and Tape Strips.

Highly effective targeted therapies are available to treat noncommunicable chronic inflammatory skin diseases. In contrast, the exact diagnosis of noncommunicable chronic inflammatory skin diseases is complicated by its complex pathogenesis and clinical and histological overlap. Particularly, the differential diagnosis of psoriasis and eczema can be challenging in some cases, and molecular diagnostic tools need to be developed to support a gold standard diagnosis.

Toward a Mobility-Preserving Coarse-Grained Model: A Data-Driven Approach.

Coarse-grained molecular dynamics (MD) simulation is a promising alternative to all-atom MD simulation for the fast calculation of system properties, which is imperative in designing materials with a specific target property. There have been several coarse-graining strategies developed over the past few years that provide accurate structural properties of the system. However, these coarse-grained models share a major drawback in that they introduce an artificial acceleration in molecular mobility.

Protocol for double-blind RCT of acupuncture for vulvodynia.

Background: Vulvodynia, vulvar pain of unknown origin lasting at least 3 months, affects 7% of American women. Dyspareunia, its frequent companion, renders sexual intercourse virtually impossible. Although few therapies are efficacious and rapid pain relief is rarely possible, there have been no sham/placebo-controlled studies of acupuncture for vulvodynia.

Women's Experience of Living with Vulvodynia Pain: Why They Participated in a Randomized Controlled Trial of Acupuncture.

Vulvodynia is vulvar pain lasting at least 3-months without clear identifiable cause that may have other associated factors. The aim, to explore motivations of women participating in a double-blind randomized controlled trial of acupuncture for vulvodynia. Responses to the question: "" were analyzed using conceptual content analysis to identify patterns in motivation for study participation.

Acceptability and feasibility of fecal microBIOME and serum metabolite sample collection in people with end-stage kidney disease and pain being treated with HemoDialysis: A pilot study (BIOME-HDp).

Pain is known to reduce hemodialysis treatment adherence, reduce quality of life, and increase mortality. The absence of effective strategies to treat pain without medications has contributed to poor health outcomes for people with end-stage kidney disease (ESKD) on hemodialysis. It is now recognized that symbiotic microbiota in the gut play a critical role in health and disease, and new evidence sheds light on the role of the microbiome in chronic pain.

Organic carbon metabolism is a main determinant of hydrogen demand and dynamics in anaerobic soils.

Hydrogen (H) is a crucial electron donor for many processes in the environment including nitrate-, sulfate- and, iron-reduction, homoacetogenesis, and methanogenesis, and is a major determinant of microbial competition and metabolic pathways in groundwater, sediments, and soils. Despite the importance of H for many microbial processes in the environment, the total H consuming capacity (or H demand) of soils is generally unknown. Using soil microcosms with added H, the aims of this study were 1) to measure the H demand of geochemically diverse soils and 2) to define the processes leading to this demand.

Roughness Volumes: An Improved RoughMob Concept for Predicting the Increase of Molecular Mobility upon Coarse-Graining.

The reduced number of degrees of freedom in a coarse-grained molecular model compared to its parent atomistic model not only makes it possible to simulate larger systems for longer time scales but also results in an artificial mobility increase. The RoughMob method [Meinel, M. K.

Driving Performance after Bedtime Administration of Daridorexant, Assessed in a Sensitive Simulator.

Use of hypnotics is often associated with next-morning residual effects and a higher risk of motor vehicle accidents. Measuring next-morning effects on driving performance is therefore advised by regulatory agencies. Here, we examined driving performance following administration of daridorexant, a new dual orexin receptor antagonist developed to treat insomnia.

High rate of dyspareunia and probable vulvodynia in Ehlers-Danlos syndromes and hypermobility spectrum disorders: An online survey.

Vulvodynia is debilitating vulvar pain accompanied by dyspareunia (pain with sexual intercourse). Ehlers-Danlos syndromes (EDS) and hypermobility spectrum disorders (HSD) may represent a predisposing factor for vulvodynia given a high rate of dyspareunia in these conditions. We conducted an online survey of women with EDS or HSD to assess rates of dyspareunia and estimate rates of vulvodynia, report rates of comorbid conditions common to EDS or HSD and vulvodynia, and examine rates of conditions contributing to dyspareunia in women with EDS or HSD.

The influence of electrokinetic bioremediation on subsurface microbial communities at a perchloroethylene contaminated site.

There is an increased interest in finding remedies for contamination in low permeability and advection-limited aquifers. A technology applicable at these sites, electrokinetic-enhanced bioremediation (EK-BIO), combines traditional bioremediation and electrokinetic technologies by applying direct current to transport bioremediation amendments and microbes in situ. The effect of this technology on the native soil microbial community has only been previously investigated at the bench scale.

The role of the envelope protein in the stability of a coronavirus model membrane against an ethanolic disinfectant.

Ethanol is highly effective against various enveloped viruses and can disable the virus by disintegrating the protective envelope surrounding it. The interactions between the coronavirus envelope (E) protein and its membrane environment play key roles in the stability and function of the viral envelope. By using molecular dynamics simulation, we explore the underlying mechanism of ethanol-induced disruption of a model coronavirus membrane and, in detail, interactions of the E-protein and lipids.

Loss of Molecular Roughness upon Coarse-Graining Predicts the Artificially Accelerated Mobility of Coarse-Grained Molecular Simulation Models.

Coarse-grained models include only the most important degrees of freedom to match certain target properties and thus reduce the computational costs. The dynamics of these models is usually accelerated compared to those of the parent atomistic models. We propose a new approach to predict this acceleration on the basis of the loss of geometric information upon coarse-graining.

Effectiveness of different activated irrigation techniques on debris and smear layer removal from curved root canals: a SEM evaluation.

This study evaluates the effectiveness of different activated irrigation techniques on removal of debris and smear layer from curved root canals. Ninety mandibular molars with a root canal curvature between 20 and 40 degrees were assigned to 4 groups (n = 20): syringe irrigation (SI), passive ultrasonic activation (PUI), sonic activation with EDDY (ED) or EndoActivator (EA) and a control group. Mesiobuccal root canals were prepared to size 40, 0.

Subcutaneous interferon Beta-1a in pediatric multiple sclerosis: a retrospective study.

To expand current knowledge, we examined the safety and tolerability of subcutaneous interferon β-1a in patients with pediatric-onset multiple sclerosis. Records from 307 patients who had received at least 1 injection of subcutaneous interferon β-1a for demyelinating events when aged younger than 18 years were reviewed. Overall, 168 (54.

Comparison of lens and Fresnel null correctors.

Fresnel null correctors are compared with classical Offner and Hindle null correctors for both optical performance and system sensitivities to errors of construction and placement in the test setup. Fresnel null correctors are closely related to circular diffractive null correctors, the main difference being that a Fresnel uses tilted grooves functioning like a blazed diffraction grating. The Fresnel has an advantage in that specific power terms can produce an aspheric wave front directly and not as the byproduct of bending lenses as in the traditional lens null correctors.

Spherical primary telescope with aspheric correction at a small internal pupil.

The aspheric plate at the center of curvature of a spherical primary is replaced by a small aspheric corrector at a minified pupil located inside a reimaging camera. The correctors are identical for each reimaging camera because the spherical aberration of the primary sphere is identical and symmetrical for all field positions. The magnitude of the field aberrations is evaluated over a range of primary focal ratios and minified pupil diameters.

Health-related quality of life, psychosocial work conditions, and absenteeism in an industrial sample of blue- and white-collar employees: a comparison of potential predictors.

Problem: There is a scarcity of data simultaneously evaluating the relationship of health behavior, health perception, work characteristics, and demographic variables with sickness absenteeism in industrial employees.

Method: Predictors and possible confounders (smoking, physical activity, alcohol intake, age, gender, body mass index, income) were regressed against frequency indices and the time lost index derived from the day-to-day absence data of 1524 employees at a manufacturing plant in Germany. Frequency indices were the number of sick-leave spells of 1, 2-3, 4-5, and >5 days within 1 year.

Optical phased array configuration for an extremely large telescope.

Extremely large telescopes are currently under consideration by several groups in several countries. Extrapolation of current technology up to 30 m indicates a cost of over dollars 1 billion. Innovative concepts are being explored to find significant cost reductions.

Parametric dependencies of high-diffraction-order achromatized aplanatic configurations that employ circular or crossed-linear diffractive optical elements.

The parametric relationships of achromatized transmissive and reflective diffractive optical elements (DOEs) are explored for a number of configuration classes as a function of diffraction order, focal ratio, wavelength, and field angle. The necessity for blazing high-diffraction-order DOEs is elucidated. The ray image sizes are presented in dimensionless imaging space and thus are applicable to any size of optical system.