Dissipative particle dynamics parametrisation using infinite dilution activity coefficients: the impact of bonding.

Dissipative particle dynamics (DPD) simulations have proven to be a valuable coarse-grained simulation technique for studying complex systems such as surfactant and polymer solutions. However, the best method to use in parametrising DPD systems is not universally agreed. One common approach is to map infinite dilution activity coefficients to the DPD simulation 'beads' that represent molecular fragments.

Workshop on the Latest Advances in Biomedical Applications of Octacalcium Phosphate.

The first workshop on the "latest advances in biomedical applications of octacalcium phosphate (OCP)" was organized as a satellite symposium to the Bioceramics33 conference in Solothurn, Switzerland, in October 2023. The event brought together leading researchers and industry representatives to present and discuss their latest groundbreaking research aimed at developing and commercializing advanced OCP-based biomaterials for bone regeneration. The topics presented by the six invited speakers ranged from a fundamental understanding of the OCP crystal chemistry to advanced processing and characterization methods, functionalization, biomineralization, and commercialization.

Deep transcranial magnetic stimulation for adolescents with treatment-resistant depression: Behavioral and neural correlates of clinical improvement.

Background: Affective bias toward negativity is associated with depression and may represent a promising treatment target. Stimulating the dorsolateral prefrontal cortex (dlPFC) with deep Transcranial Magnetic Stimulation (dTMS) could lead to shifts in affective bias. The current study examined behavioral and neural correlates of affective bias in the context of dTMS in adolescents with treatment-resistant depression (TRD).

Characterising the activity, lifestyle behaviours and health outcomes of UK university students: an observational cohort study with a focus on gender and ethnicity.

Background: Health-related outcomes and behaviours in university students are known to be poor relative to the general population. The substantial contextual shifts related to the COVID-19 pandemic, combined with increased numbers of students from minoritised ethnicity backgrounds and presenting as trans and gender diverse (TGD), means that up-to-date information is unavailable. The primary aim of this study was therefore to characterise the current movement, dietary and lifestyle behaviours, mental health, and Body Mass Index (BMI) of UK university students and assess differences between genders and ethnic groups.

The Urgency Numeric Rating Scale: Psychometric Evaluation in Adults with Crohn's Disease.

Introduction: Bowel urgency has recently been recognized as a Crohn's disease (CD) symptom that substantially impacts patients' quality of life. The Urgency NRS is a single-item patient-reported outcome measure assessing bowel urgency severity in the past 24 h (0-10 scale). We aimed to evaluate the psychometric properties of the Urgency Numeric Rating Scale (NRS) in adults with moderately to severely active CD and to estimate thresholds for meaningful improvement and bowel urgency remission.

Dihydroxypropyl Chitosan: A Biorenewable Platform for the Design of Novel Fabric Care Additives.

The design of more sustainable and eco-friendly solutions is one of the central challenges in the formulation of today's laundry products. Water-soluble polymers are indispensable additives in laundry detergents as they play a wide range of functions. At present, the vast majority of these are still produced from petrochemical resources.

Interfacing CuO, CuBiO, and protective metal oxide layers to boost solar-driven photoelectrochemical hydrogen evolution.

This article reports the development of CuO|CuBiO photocathodes stabilized by protective layers of TiO, MgO, or NiO, with Pt or MoS nanoparticles serving as co-catalysts to facilitate H evolution. Most notably, this work demonstrates the first application of MgO as a protection/passivation layer for photocathodes in a water-splitting cell. All configurations of photocathodes were studied structurally, morphologically, and photoelectrochemically revealing that CuO|CuBiO|MgO|Pt photocathodes achieve the highest stable photocurrent densities of -200 μA cm for over 3 hours with a Faradaic efficiency of ∼90%.

Acute and chronic toxicity of cationic polyquaterniums of varying charge density and molecular weight to Daphnia magna and Ceriodaphnia dubia.

Cationic polymers have the unique ability to neutralize negative charge with practical applications in personal care products, such as shampoos, conditioners, contact lens solutions, and as flocculants in wastewater treatment processes. Cationic polymers are a diverse class of materials varying in structural composition, cationic charge density (CD), and molecular weight (MW). In this study, we investigated three classes of polyquaternium cationic polymers (PQ-6, PQ-10, PQ-16) of varying CD and MW to characterize their toxicity to aquatic invertebrates.

Control of N-nitrosamine impurities in drug products: Progressing the current CPCA framework and supporting the derivation of robust compound specific acceptable intakes.

The carcinogenic potency categorisation approach (CPCA) has recently been introduced by health authorities. In this model, structural features from recent literature, industry proposals, and analyses performed by health authorities, provide a rapid assessment of the potential acceptable intake (AI) for a nitrosamine impurity. As with other screening regulatory values (such as the ICH M7 Threshold of Toxicological Concern), the CPCA is conservative and can be considered a de minimis risk management framework.

Occupational anaphylaxis: A Position Paper of the German Society of Allergology and Clinical Immunology (DGAKI).

Background: Anaphylaxis is a systemic allergic reaction that is potentially life-threatening. Occupational anaphylaxis is an anaphylaxis that occurs in an occupational context. In this position paper, we propose diagnostic criteria for occupational anaphylaxis and provide an overview of the current state of knowledge in terms of prevalence, triggers, prevention, and management.

Motor threshold parameters do not predict repetitive Transcranial Magnetic Stimulation and intermittent Theta Burst Stimulation outcomes in major depressive disorder.

Background: Repetitive Transcranial Magnetic Stimulation (rTMS) and intermittent Theta Burst Stimulation (iTBS) are non-invasive treatments for major depressive disorder (MDD). While effective, variability in outcomes necessitates identifying predictors of therapeutic response. This study examined whether motor threshold (MT), percentage of motor threshold (%MT), and treatment intensity could predict clinical outcomes in MDD patients undergoing rTMS and iTBS.

What is the clinical utility of acoustic and vibrational analyses in uncemented total hip arthroplasty?

Background: Despite recent developments in THA, a more objective method is needed to assist orthopedic surgeons in identifying the insertion endpoint of the broaching procedure. Therefore, this systematic review evaluated the in-vivo efficacy of various acoustic and vibration analyses in detecting proper implant seating, identifying intraoperative complications, and quantifying the accuracy of predictive modeling using acoustics.

Methods: Four electronic databases were searched on July 23rd, 2023, to retrieve articles evaluating the use of acoustic analysis during THA.

Abbreviated Duke Activity Status Index for Risk Stratification in Heart Failure.

The Duke activity status index (DASI), a self-administered 12-item questionnaire has been used to estimate functional capacity and recently demonstrated prognostic information. We aimed to develop an abbreviated version for clinical applications. Leveraging the Cleveland Clinic GeneBank Study, we developed an abbreviated DASI questionnaire (aDASI) with the machine learning XGBoost algorithm, with the goal of maintaining the accuracy and reliability of the original DASI.

Cell-Penetrating Peptide Induced Superstructures Triggering Highly Efficient Antibacterial Activity.

To endow non-antibacterial molecules with highly efficient bactericide activity is an important but challenging issue. Herein, a kind of cell-penetrating peptide octa-arginine (R8) is found to be effective in activating antibacterial ability when assembling with anionic surfactant sodium dodecyl sulfate (SDS), while individual R8 or SDS shows poor or no antibacterial ability. By combined electrostatic, hydrogen bond, and hydrophobic interactions, R8 and SDS associate into wormlike micelle and lamellar structure by forming supramolecular self-assembling units, depending on their charge ratio (CR).

Skin sensitisation elicitation: Evaluation of the general threshold and considerations for use.

Background: Allergic contact dermatitis (ACD) is an immune response to chemical haptens, involving induction and elicitation phases. Quantitative risk assessment (QRA) reviewing the skin sensitisation potential for all ingredients and using chemical-specific induction thresholds for skin allergens remains the current best approach for the safety evaluation of consumer products. However, elicitation thresholds have utility in secondary protection for pre-sensitised consumers.

Cardiac structural, functional and energetic assessments during and after pregnancy in women with gestational diabetes mellitus, preeclampsia and healthy pregnancy.

Background: GDM and preeclampsia are common complications of pregnancy, for which overweight/obesity is a common risk factor. Both conditions are associated with a two-to-four-fold increase in future incident heart failure, which may be linked to early maladaptive myocardial changes.

Objectives: To determine maternal myocardial structural, functional, and energetic responses to pregnancies complicated by gestational diabetes mellitus (GDM) or preeclampsia compared to healthy pregnancies (HP) at third-trimester of pregnancy and twelve-months postpartum.

Acoustic Droplet Vaporization Efficiency and Oxygen Scavenging in Whole Blood.

Objective: Acoustic droplet vaporization (ADV) is the liquid-to-gas phase transition of perfluorocarbon (PFC) droplets to microbubbles upon ultrasound insonation. After ADV, gases dissolved in the surrounding fluid diffuse into microbubbles, enabling oxygen scavenging. Characterization of oxygen scavenging and transition efficiency (TE) in whole blood has so far been limited.

Health impact and cost-effectiveness of vaccination using potential next-generation influenza vaccines in Thailand: a modelling study.

Introduction: Thailand was one of the first low- and middle-income countries to publicly fund seasonal influenza vaccines, but the lack of predictability in the timing of epidemics and difficulty in predicting the dominant influenza subtypes present a challenge for existing vaccines. Next-generation influenza vaccines (NGIVs) are being developed with the dual aims of broadening the strain coverage and conferring longer-lasting immunity. However, there are no economic evaluations of NGIVs in Thailand.

A RESPONSE to antiIL-5 therapy in comorbid patients with chronic rhinosinusitis with nasal polyps and severe asthma: Study protocol.

Background: Chronic rhinosinusitis with nasal polyps (CRSwNP) and severe asthma (SA) are 2 frequently coexisting conditions that are, in most cases, associated with eosinophilic inflammation. The concurrence of both diseases has a negative synergistic impact on disease severity and patients' health-related quality of life. Thus, a holistic, collaborative management of these patients is a critical unmet need.

Light-assisted functionalization of aryl radicals towards metal-free cross-coupling.

The many synthetic possibilities that arise when using radical intermediates, in place of their polar counterparts, make contemporary radical chemistry research an exhilarating field. The introduction of photocatalysis has helped tame aryl radicals, leading to a resurgence of interest in their chemistry, and an expansion of viable coupling partners and attainable transformations. These methods are more selective and safer than classical approaches, and they utilize new radical precursors.