MolAR: Memory-Safe Library for Analysis of MD Simulations Written in Rust.

Transition to the memory safe natively compiled programming languages is a major software development trend in recent years, which eliminates memory-related security exploits, enables a fearless concurrency and parallelization, and drastically improves ergonomics and speed of software development. Modern memory-safe programing languages, such as Rust, are currently not used for developing molecular modeling and simulation software despite such obvious benefits as faster development cycle, better performance and smaller amount of bugs. This work introduces MolAR-the first memory-safe library for analysis of MD simulations written in Rust.

Impact of the International Tumor Budding Consensus Conference Recommendations in Oral Cancer.

Objectives: Tumor budding was suggested as a valuable prognostic factor in oral squamous cell carcinoma (OSCC) but lacks a standardized scoring system. This study evaluates tumor budding in OSCC using the scoring system recommended by the International Tumor Budding Consensus Conference (ITBCC) 2016.

Materials And Methods: The study included 114 patients with resected OSCC.

Associations of perceived neighbourhood and home environments with sedentary behaviour among adolescents in 14 countries: the IPEN adolescent cross sectional observational study.

Background: Understanding environmental correlates of sedentary behaviour (SB) among young people is important as such data can identify approaches to limit sedentary time. This paper estimates associations of parent-reported neighbourhood and adolescent-reported home environments with SB among adolescents aged 11-19 years from 14 countries.

Methods: In the International Physical activity and the Environment Network (IPEN) Adolescent Study (an observational, cross-sectional multi-country study), adolescents wore a triaxial accelerometer for seven days that assessed sedentary time (ST).

Amide conjugates of the jasmonate precursor cis-(+)-12-oxo-phytodienoic acid regulate its homeostasis during plant stress responses.

Jasmonates are a family of oxylipin phytohormones regulating plant development and growth and mediating "defense versus growth" responses. The upstream JA biosynthetic precursor cis-(+)-12-oxo-phytodienoic acid (cis-OPDA) acts independently of CORONATIVE INSENSITIVE 1-mediated JA signaling in several stress-induced and developmental processes. However, its perception and metabolism are only partially understood.

Practical viewpoints on ethical questions and dilemmas in schema therapy.

Background: Ethics is an inherent part of psychotherapy that protects the interests and rights of all parties engaged in the therapeutic relationship. This article focuses on ethical issues and dilemmas that may arise when using schema therapy.

Method: We created a narrative review by searching the databases PubMed, Web of Science, and Scopus with the keywords "psychotherapy", "schema therapy", "therapeutic relationship", "ethics", "ethical questions", and "ethical dilemmas".

Effects of proline substitution/inclusion on the nanostructure of a self-assembling β-sheet-forming peptide.

Self-assembling peptides remain persistently interesting objects for building nanostructures and further assemble into macroscopic structures, hydrogels, at sufficiently high concentrations. The modulation of self-assembling β-sheet-forming peptide sequences, with a selection from the full library of amino acids, offers unique possibility for rational tuning of the resulting nanostructured morphology and topology of the formed hydrogel networks. In the present work, we explored how a known β-sheet-disassembling amino acid, proline (P), affects the self-assembly and gelation properties of amphipathic peptides.

Evaluation of corticoresistance in patients with thyroid eye disease and use of rituximab as a second-line treatment.

Purpose: High-dose intravenous glucocorticoids are the standard first-line treatment in active, moderate to severe and severe thyroid eye disease (TED). We evaluate the usefulness of clinical activity score (CAS) and thyroid-stimulating immunoglobulin (TSI) as predictors and/or post-treatment markers of corticoresistance in patients with TED and the effect of rituximab in second-line treatment.

Methods: We enrolled 236 patients with an active TED into this retrospective single-tertiary-center cohort study.

Photochemical and Collision-Induced Cross-Linking of Asp, Glu, Asn, and Gln Residues in Peptide-Nitrile Imine Conjugate Ions in the Gas Phase.

Peptide conjugates furnished with a 2,5-diaryltetrazolecarbonyl tag at the C-terminal lysine, which we call peptide--K, were found to undergo efficient cross-linking of Asp, Glu, Asn, and Gln residues to transient nitrile-imine intermediates produced by photodissociation and collision-induced dissociation (CID) of the tetrazole ring in gas-phase ions. UV photodissociation (UVPD) at 213 nm achieved cross-linking conversion yields of 37 and 61% for DAAAK--K and EAAAK--K, respectively. The yields for NAAAK--K and QAAAK--K were 29 and 57%, respectively.

The effect of a varying pyridine ligand on the anticancer activity of Diiron(I) bis-cyclopentadienyl complexes.

The new diiron complexes [FeCp(CO)(L)(μ-CO){μ-CN(Me)(Cy)}]CFSO (L = pyridine, 3a; 4-aminopyridine, 3b; 4-dimethylaminopyridine, 3c; 4-trifluoromethylpyridine, 3d; nicotinic acid, 4; Cp = η-CH, Cy = CH = cyclohexyl) were synthesized in moderate to high yields using two distinct synthetic routes from the precursors 1 (L = CO, for 4) and 2 (L = NCMe, for 3a-d), respectively. All products were characterized by IR and multinuclear NMR spectroscopy, and the structures of 3b and 3d were ascertained by X-ray diffraction studies. The behavior of the complexes in aqueous solutions (solubility, Log P, stability) was assessed using NMR and UV-Vis methods.

Endoscopic retrograde cholangiopancreatography training conditions, results from a pan-European survey: Between vision and reality.

Background: Endoscopic retrograde cholangiopancreatography (ERCP) still has a relatively high complication rate, underscoring the importance of high-quality training. Despite existing guidelines, real-world data on training conditions remain limited. This pan-European survey aims to systematically explore the perceptions surrounding ERCP training.

CO Hydrogenation to Methanol over InO Decorated by Metals of the Iron Triad.

The growing concentration of CO in the atmosphere is a serious problem, and efforts to counter this issue are thus highly important. One of the possible approaches to solving this problem is the conversion of waste CO into products with added economic value. Methanol is one of these products with vast potential usage.

Preparation and Complex Characterisation of Stabilised Gold Nanoparticles: Biodistribution and Application for High Resolution In Vivo Imaging.

The Turkevich method was optimized to prepare gold nanoparticles (AuNP) stabilized by polyethyleneglycol (PEG) for µCT. Using various independent modalities, we thoroughly characterized the optimized PEG-AuNPs. Here, we show that PEG-AuNPs are retained in the blood and provide a high contrast in the high-resolution µCT imaging of blood vessels and inner organs.

Gradient Titanium Alloy with Bioactive Hydroxyapatite Porous Structures for Potential Biomedical Applications.

Hard bone disease is a clinical problem affecting more than 20 million people annually worldwide, with significant health, social, and economic consequences. For successful integration of any implant, the key aspects are bone regeneration, osseointegration at the bone-implant interface, and the mitigation of inflammation. The purpose of this research work is to demonstrate an innovative material system and method of biomaterial preparation for regenerative medicine.

Fosfomycin-Overcoming Problematic In Vitro Susceptibility Testing and Tricky Result Interpretation: Comparison of Three Fosfomycin Susceptibility Testing Methods.

Fosfomycin (FOS) is an older antimicrobial agent newly rediscovered as a possible treatment for infections with limited therapeutic options (e.g., Gram-negative bacteria with difficult-to-treat resistance, DTR), especially in intravenous form.

Comparative Analysis of 24-h Movement Behaviours in Non-Overweight and Overweight/Obese Children: Findings from the FAMIly Physical Activity, Sedentary Behaviour, and Sleep (FAMIPASS).

Background: Childhood overweight and obesity are global health concerns associated with insufficient physical activity (PA), excessive sedentary behaviour (SB), and inadequate sleep. This study aimed to determine whether differences exist in 24 h movement behaviours between Czech non-overweight children and children with overweight/obesity aged 3-10 years, with respect to their gender, age, or family socioeconomic status (SES).

Methods: A total of 381 children (49.

Disability and Patient-Reported Satisfaction in Women with Idiopathic Intracranial Hypertension: A Comparative Study of Venous Sinus Stenting and Medical Management.

Objective: Patients with chronic idiopathic intracranial hypertension (IIH) commonly experience a high level of disability and low satisfaction with medical treatment. We aim to evaluate long-term functional improvement and patient satisfaction in IIH patients with similar symptoms by comparing venous sinus stenting (VSS) to standard medical therapy.

Methods: We conducted a cross-sectional questionnaire study of 111 IIH patients, comparing 37 adult female patients who underwent venous sinus stenting with 74 patients treated medically.

Understanding the biological processes of kidney carcinogenesis: an integrative multi-omics approach.

Biological mechanisms related to cancer development can leave distinct molecular fingerprints in tumours. By leveraging multi-omics and epidemiological information, we can unveil relationships between carcinogenesis processes that would otherwise remain hidden. Our integrative analysis of DNA methylome, transcriptome, and somatic mutation profiles of kidney tumours linked ageing, epithelial-mesenchymal transition (EMT), and xenobiotic metabolism to kidney carcinogenesis.

Deficiency of miR-155 in leukemic B-cells results in cell cycle arrest and deregulation of MIR155HG/TP53INP1/CDKN1A/CCND1 network.

Background: Cell cycle progression and leukemia development are tightly regulated processes in which even a small imbalance in the expression of cell cycle regulatory molecules and microRNAs (miRNAs) can lead to an increased risk of cancer/leukemia development. Here, we focus on the study of a ubiquitous, multifunctional, and oncogenic miRNA-hsa-miR-155-5p (miR-155, MIR155HG), which is overexpressed in malignancies including chronic lymphocytic leukemia (CLL). Nonetheless, the precise mechanism of how miR-155 regulates the cell cycle in leukemic cells remains the subject of extensive research.

IgG Antibody Titers Against , , and in Venezuelan Patients with Asthma or COPD.

It has been suggested that parasitic infections, common in Latin American populations, may amplify the inflammatory response of the airways. There are several reports of atopic and asthmatic patients but few reports of parasitic infection in COPD patients. This study aimed to determine the prevalence of parasitic infections in COPD patients compared with atopic and asthmatic patients attending the Institute of Immunology outpatient clinics and the pneumology service of the University hospital.

Changes in Race Performance During the Underwater Phases of a 200 m Bi-Fins Race Simulation After Application of Respiratory Muscle Training-A Case Study in the Current World Record Holder.

Maximal athletic performance can be limited by various factors, including restricted respiratory function. These limitations can be mitigated through targeted respiratory muscle training, as supported by numerous studies. However, the full potential of respiratory training in competitive finswimming has not been fully investigated.