Enhanced sampling of robust molecular datasets with uncertainty-based collective variables.

Generating a dataset that is representative of the accessible configuration space of a molecular system is crucial for the robustness of machine-learned interatomic potentials. However, the complexity of molecular systems, characterized by intricate potential energy surfaces, with numerous local minima and energy barriers, presents a significant challenge. Traditional methods of data generation, such as random sampling or exhaustive exploration, are either intractable or may not capture rare, but highly informative configurations.

A Genome-Wide Association Screen for Genes Affecting Leaf Trichome Development and Epidermal Metal Accumulation in Arabidopsis.

To identify novel genes engaged in plant epidermal development, we characterized the phenotypic variability of rosette leaf epidermis of 310 sequenced Arabidopsis thaliana accessions, focusing on trichome shape and distribution, compositional characteristics of the trichome cell wall, and histologically detectable metal ion distribution. Some of these traits correlated with cLimate parameters of our accession's locations of origin, suggesting environmental selection. A novel metal deposition pattern in stomatal guard cells was observed in some accessions.

Association of aortic valve size with the degree of aortic valve calcification in severe high-gradient aortic stenosis.

Aims: Less pronounced calcification of the aortic valve (AVC) was observed in women with aortic stenosis (AS) as compared to men. Since women have smaller aortic valves (AV), this could explain a lower calcium load. We aimed to analyze the association of AV size with AVC independent from sex.

A comprehensive summary of the ASEV-CzeSEV joint meeting on extracellular vesicles.

This report summarizes the ASEV-CzeSEV Joint Meeting on Extracellular Vesicles (EVs), held at the Medical University of Vienna in September 2024. The conference focused on introducing and expanding EV research and infrastructure within the Czech Republic and Austria, highlighting areas for collaboration. Key sessions featured research on EV-based diagnostics, tissue regeneration, interspecies communication and therapeutic applications, with an emphasis on shared resources and cross-border partnerships.

Utilizing deep learning to predict Alzheimer's disease and mild cognitive impairment with optical coherence tomography.

Introduction: Diagnostic performance of optical coherence tomography (OCT) to detect Alzheimer's disease (AD) and mild cognitive impairment (MCI) remains limited. We aimed to develop a deep-learning algorithm using OCT to detect AD and MCI.

Methods: We performed a cross-sectional study involving 228 Asian participants (173 cases/55 controls) for model development and testing on 68 Asian (52 cases/16 controls) and 85 White (39 cases/46 controls) participants.

Frontal plane mechanical leg alignment estimation from knee x-rays using deep learning.

Objective: Lower limb malalignment can complicate symptoms and accelerate knee osteoarthritis (OA), necessitating consideration in study population selection. In this study, we develop and validate a deep learning model that classifies leg alignment as "normal" or "malaligned" from knee antero-posterior (AP)/postero-anterior (PA) radiographs alone, using an adjustable hip-knee-ankle (HKA) angle threshold.

Material And Methods: We utilized 8878 digital radiographs, including 6181 AP/PA full-leg x-rays (LLRs) and 2697 AP/PA knee x-rays (2292 with positioning frame, 405 without).

A comprehensive voice dataset for Hindko digit recognition.

Hindko is a language primarily spoken in Northwestern areas of Pakistan. Approximately eight million people speak the Hindko language. According to its native speakers, it is 7 largest language of Pakistan and 2 largest language of Khyber Pakhtunkhwa.

Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO Perovskites.

Cu-doped LaCu Mn O perovskites have been used as a model system for a joint experimental and theoretical assessment of the influence of the Cu doping level on the structural, electronic, and magnetic properties. The different Cu-doped phases LaCuMnO (LCM37), LaCuMnO (LCM55), and LaCuMnO (LCM73) including the respective Cu- and Mn-free benchmark materials LaCuO (LC) and LaMnO (LM) have been studied by magnetization measurements and electronic paramagnetic resonance. Ferromagnetic behavior was detected for pure LM and all Cu-doped perovskites, whereas antiferromagnetic behavior was revealed for LaCuO.

Temperature-Dependent Formation of Carbon Nanodomains in Silicon Oxycarbide Glass-A Reactive Force Field MD Study.

Novel anode materials for lithium-ion batteries (LIBs) are constantly being explored to further improve battery performance. In this work, ReaxFF molecular dynamics (MD) simulations are performed to model the early stages in the synthesis of nanostructured silicon carbide (SiC), which is one such promising material. The focus lies on its precursor, silicon oxycarbide glass of composition (SiOC) (17 mol% Si, 28 mol% O, and 54 mol% C), in the following referred to as SiOC.

Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO: A Machine-Learned Force Field Study.

Hybrid molecular ferroelectrics with orientationally disordered mesophases offer significant promise as lead-free alternatives to traditional inorganic ferroelectrics owing to properties such as room temperature ferroelectricity, low-energy synthesis, malleability, and potential for multiaxial polarization. The ferroelectric molecular salt HdabcoClO is of particular interest due to its ultrafast ferroelectric room-temperature switching. However, so far, there is limited understanding of the nature of dynamical disorder arising in these compounds.

Inhibitory effects of cadmium and hydrophilic cadmium telluride quantum dots on the white rot fungus .

The white rot fungus was investigated for its ability to decolorize the reactive textile dye Reactive Black 5 (RB5) that was co-exposed to CdCl and quantum dots (QDs) consisting of a CdTe core capped with two different hydrophilic organic ligands (NAC and MPA). Without co-exposure, completely decolorizes RB5 within 9 days. The highest inhibitory effect was found for soluble CdCl with an EC of 583 μg l, followed by MPA-QDs (10,628 μg l) and NAC-QDs (17,575 μg l).

Equivalent reduction of Escherichia coli by rinsing hands with cold and warm water.

Objective: Hand washing is considered an important public health intervention to reduce the burden of communicable diseases such as gastrointestinal and respiratory tract infections. Washbasins in public restrooms are often only equipped with cold water and it can be observed that people only rinse their hands briefly after using the toilet instead of washing them properly with soap. As there are no recommendations on the optimal water temperature for efficacy, we measured the efficacy of simple hand rinsing with cold (4°C) and warm (40°C) water for 10 and 20 seconds compared to the European Norm EN 1499 reference hand wash.

A Systematic Review of Safety and Efficacy of Factor XI/XIa Inhibitors in Patients With ESKD on Hemodialysis.

Introduction: Factor XI/XIa (FXI/XIa) has emerged as a potential target for antithrombotic therapy, driven by preclinical evidence showing the role of FXI/XIa inhibition for preventing thrombosis without impeding hemostasis. This is particularly promising for patients at high risk of both thromboembolic events and bleeding, such as patients with end-stage kidney disease (ESKD) on hemodialysis (HD).

Methods: We systematically searched Embase, MEDLINE, and ClinicalTrials.

Efficacy and Safety of Pegcetacoplan in Kidney Transplant Recipients With Recurrent Complement 3 Glomerulopathy or Primary Immune Complex Membranoproliferative Glomerulonephritis.

Introduction: Complement 3 glomerulopathy (C3G) and primary immune complex membranoproliferative glomerulonephritis (IC-MPGN) have high risks for disease recurrence and allograft loss in transplant kidneys. Pegcetacoplan (targeted complement 3 [C3]/C3b inhibitor) may prevent excessive deposition of C3 and complement 5 [C5] breakdown products and associated renal damage.

Methods: NOBLE (NCT04572854) is a prospective, phase 2, multicenter, open-label, randomized controlled trial evaluating the efficacy and safety of pegcetacoplan in posttransplant patients with recurrent C3G or IC-MPGN.

Higher bone cement volume in total knee arthroplasty lowers the risk of postoperative radiolucent lines.

Purpose: >The aim of this multicenter study was to analyze the potential impact of patient demographics and cementation technique towards the development of radiolucent lines (RLLs) in primary total knee arthroplasty (TKA). It was hypothesized that cementation techniques, including higher cement volume, double-layer cementation technique and hardening in full extension, reduce RLL incidence by improving stability, whereas demographic factors such as age, BMI and smoking may increase RLL risk by affecting bone quality and mechanical loading.

Methods: Altogether, 776 patients (median age: 70.

From Stigma to Strength? The Interrelations Between Sexual Identity Stigma, Well-Being, and Accepting Communities on Instagram Amongst Sexual Minority Youth.

Introduction: Initial evidence suggests that engaging with accepting communities on social media such as Instagram may inform sexual minority youths' sense of stigma and well-being. However, as existing research has predominately drawn upon cross-sectional or qualitative designs, it is currently unclear whether the positive experiences identified in previous research accumulate, endure, or evolve over time. We also know relatively little about whether engagement with accepting online communities is primarily a compensatory or enhancing behavior.

Lateral Tarsorrhaphy and Fixation on the Orbital Ligament to Correct Macroblepharon in Dogs: 77 Palpebral Fissures.

Purpose: To describe a surgical method for correcting lower lid entropion, lateral canthal entropion, and macroblepharon.

Methods: Lid margins were incised at a 45° angle, and lateral lid margins and a rhomboid shaped piece of skin were resected based on the degree of macroblepharon. Subcutaneous tissue was sutured with absorbable sutures and anchored to the orbital ligament with a non-absorbable suture to maintain lateral canthal position.

Distribution of spinal damage in patients with axial spondyloarthritis as assessed by MRI: a prospective and blinded study.

Background: Axial spondyloarthritis (SpA) leads to structural bone lesions in every part of the vertebral column. These lesions are only partially visualized on conventional radiographs, omitting posterior parts of the vertebral column and the thoracic spine, that may nevertheless contribute to impaired spinal mobility and function in patients with axial SpA.

Methods: In this prospective and blinded investigation, we assessed the distribution of structural spinal lesions using magnetic resonance imaging (MRI) of the whole spine in 55 patients with axial SpA classified according to the Assessment in Spondyloarthritis International Society (ASAS) criteria.

Predictors of 7-day mortality in critically ill patients with hyperglycemic crisis : A single center retrospective analysis.

Aim/hypothesis: The main aim of the study was to identify point of care available laboratory and clinical predictors of 7‑day mortality in critically ill patients with a hyperglycemic crisis.

Methods: A retrospective study of 990 patients with the first hospitalization due to hyperglycemia was performed. Patients were classified as having diabetic ketoacidosis (DKA) or being in a hyperosmolar hyperglycemic state (HHS) according to the recommendations of the American Diabetes Association (ADA).

Multiplex genome editing eliminates lactate production without impacting growth rate in mammalian cells.

The Warburg effect, which describes the fermentation of glucose to lactate even in the presence of oxygen, is ubiquitous in proliferative mammalian cells, including cancer cells, but poses challenges for biopharmaceutical production as lactate accumulation inhibits cell growth and protein production. Previous efforts to eliminate lactate production in cells for bioprocessing have failed as lactate dehydrogenase is essential for cell growth. Here, we effectively eliminate lactate production in Chinese hamster ovary and in the human embryonic kidney cell line HEK293 by simultaneous knockout of lactate dehydrogenases and pyruvate dehydrogenase kinases, thereby removing a negative feedback loop that typically inhibits pyruvate conversion to acetyl-CoA.

Cytokine expression of soft tissue cells cultured with titanium discs and their respective supernatants in vitro.

Objective: Titanium surface modifications improve osseointegration in dental and orthopedic implants. However, soft tissue cells can also reach the implant surface in immediate loading protocols. While previous research focused on osteogenic cells, the early response of soft tissue cells still needs to be better understood.

Understanding tinnitus symptom dynamics and clinical improvement through intensive longitudinal data.

Intensive longitudinal sampling enhances subjective data collection by capturing real-time, dynamic inputs in natural settings, complementing traditional methods. This study evaluates the feasibility of using daily self-reported app data to assess clinical improvement among tinnitus patients undergoing treatment. App data from a multi-center randomized clinical trial were analysed using time-series feature extraction and nested cross-validated ordinal regression with elastic net regulation to predict clinical improvement based on the Clinical Global Impression-Improvement scale (CGI-I).

Transarterial Radioembolisation with Y90 Resin Microspheres and the Effect of Reimbursement Criteria in France: Final Results of the CIRT-FR Prospective Observational Study.

Purpose: This analysis of the CIRSE Registry for SIR-Spheres Therapy in France, CIRT-FR, reports on real-world outcomes of transarterial radioembolisation (TARE) with Y90 resin microspheres for hepatocellular carcinoma (HCC) and colorectal cancer liver metastases (CRLM) patients in France, focusing on safety, effectiveness and health-related quality of life (HRQoL). Results on patients treated based on national reimbursement criteria are discussed here.

Methods: Prospective, multicentre, observational study of HCC and CRLM patients treated between August 2017 and July 2020 with TARE Y90 resin microspheres.